All Stories

  1. Bidirectional Photoswitching of a Tailored Azobenzene with Red and Far‐Red Light Involving Triplet Sensitization in an Aqueous System

    Article • Advanced Science, April 2026, Wiley

    Prof. Dr. Miquel Solà

  2. Does Aromaticity Drive Metal Cation Binding to Nanographenes? Insights Into Regioselectivity and Cation‐π Bonding

    Article • Journal of Computational Chemistry, April 2026, Wiley

    Prof. Dr. Miquel Solà

  3. Quantum Interference and Aromaticity Control in Triazine‐Based Molecular Junctions: A Combined G reen's Function and Density Functional Theory Study

    Article • Journal of Computational Chemistry, April 2026, Wiley

    Prof. Dr. Miquel Solà

  4. Migration at Boron Cage for Selective B–H Functionalization of nido ‐Carboranes

    Article • Angewandte Chemie, March 2026, Wiley

    Prof. Dr. Miquel Solà

  5. Migration at Boron Cage for Selective B–H Functionalization of nido ‐Carboranes

    Article • Angewandte Chemie, March 2026, Wiley

    Prof. Dr. Miquel Solà

  6. Formally Triplet Aluminyl Anions within the [Al 2 Pd 2 ] 2– Cluster Stabilized by All-Metal Double ...

    Article • Journal of the American Chemical Society, March 2026, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  7. Energetic Preferences in Cyclic π-Conjugated Systems: Aromaticity Localizes and Antiaromaticity Spreads

    Article • Chemistry, January 2026, MDPI AG

    Prof. Dr. Miquel Solà

  8. Expanding aromaticity tests to include lowest-lying triplet excited states and charged and heterocyclic rings

    Article • Physical Chemistry Chemical Physics, January 2026, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  9. A simplified machine learning workflow for identifying potential singlet fission candidates: benzannulated biphenylenes as a case study

    Article • Journal of Materials Chemistry C, January 2026, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  10. Aromaticidad molecular

    Article • Anales de Química de la RSEQ, December 2025, Real Sociedad Española de Química

    Prof. Dr. Miquel Solà

  11. Exploring the Impact of Topological Variations on the Stability of the Ground Singlet and Lowest‐Lying Triplet States of Catacondensed Hexabenzenoids

    Article • European Journal of Organic Chemistry, August 2025, Wiley

    Prof. Dr. Miquel Solà

  12. A Straightforward and Effective Evaluation of the Effect of Electric Fields on the Rate of Charge Transfer Processes in Donor-Acceptor Dyads

    Article • ECS Meeting Abstracts, July 2025, The Electrochemical Society

    Prof. Dr. Miquel Solà

  13. Γ-Graphyne: A Promising Electron Acceptor for Organic Photovoltaics

    Article • ECS Meeting Abstracts, July 2025, The Electrochemical Society

    Prof. Dr. Miquel Solà

  14. Toward a Systematics for the Lowest Excited States of Heteroaromatics Enabled via Cyclic π-Conjugated Carbenes and Heteroelement Analogues

    Article • The Journal of Organic Chemistry, July 2025, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  15. Surface engineering for enhanced perovskite solar cells: Fullerene-mediated trap state formation on CsPbI3 (001) surface

    Article • Solar Energy Materials and Solar Cells, May 2025, Elsevier

    Prof. Dr. Miquel Solà

  16. Neutral All-Metal σ-Aromaticity in a Rhombic Cluster

    Article • Journal of the American Chemical Society, April 2025, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  17. Hydrogen Evolution and Carbon Dioxide Reduction Pathways on Graphitic Carbon Nitride Decorated by Single Atoms of Transition Metals‡

    Article • The Journal of Physical Chemistry C, April 2025, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  18. Molecular aromaticity: a quantum phenomenon

    Article • Pure and Applied Chemistry, April 2025, De Gruyter

    Prof. Dr. Miquel Solà

  19. Molecular aromaticity: a quantum phenomenon

    Article • March 2025, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  20. [Co3@Ge6Sn18]5–: A Giant σ-Aromatic Cluster Analogous to H3+ and Li3+

    Article • Journal of the American Chemical Society, March 2025, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  21. Unraveling aromaticity: the dual worlds of pyrazole, pyrazoline, and 3D carborane

    Article • Beilstein Journal of Organic Chemistry, February 2025, Beilstein Institut

    Prof. Dr Clara Viñas i Teixidor, Prof. Dr. Miquel Solà

  22. Diels–Alder Cycloaddition of Cyclopentadiene to C60 and Si60 and Their Endohedral Li+ Counterparts

    Article • The Journal of Physical Chemistry A, January 2025, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  23. Correction to “Single─Not Double─3D-Aromaticity in an Oxidized Closo Icosahedral Dodecaiodo-Dodecaborate Cluster”

    Article • Journal of the American Chemical Society, January 2025, American Chemical Society (ACS)

    Prof. Dr Clara Viñas i Teixidor, Prof. Dr. Miquel Solà

  24. Unlocking the limitations of layered LiNiO2: Insights from DFT simulations on its viability as a cathode material for aqueous Lithium-ion batteries

    Article • Journal of Power Sources, January 2025, Elsevier

    Prof. Dr. Miquel Solà

  25. All-carbon supramolecular complexation of a bilayer molecular nanographene with [60] and [70]fullerenes

    Article • Organic Chemistry Frontiers, January 2025, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  26. Aromaticity of all-metal clusters

    Article • Chemical Communications, January 2025, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  27. Correction: Designing potentially singlet fission materials with an anti-Kasha behaviour

    Article • Physical Chemistry Chemical Physics, January 2025, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  28. Effect of size, charge, and spin state on Hückel and Baird aromaticity in [N]annulenes

    Article • Chemical Science, January 2025, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  29. Enhancement of photoinduced reactive oxygen species generation in open-cage fullerenes

    Article • Chemical Science, January 2025, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  30. Oxidation-induced double aromaticity in periodo-polycyclic hydrocarbons

    Article • Chemical Science, January 2025, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  31. Reply to the ‘Comment on “Designing potentially singlet fission materials with an anti-Kasha behaviour”’ by K. Jindal, A. Majumdar and R. Ramakrishnan, Phys. Chem. Chem. Phys., 2025, 27, DOI: 10.1039/D4CP02863E

    Article • Physical Chemistry Chemical Physics, January 2025, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  32. Systematic investigation of the role of the epoxides as substrates for CO2 capture in the cycloaddition reaction catalysed by ascorbic acid

    Article • Industrial Chemistry and Materials, January 2025, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  33. Surface Engineering for Enhanced Perovskite Solar Cells: Fullerene-Mediated Trap State Formation on CsPbI3 (001) Surface

    Article • December 2024, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  34. Multitopic Corannulene–Porphyrin Hosts for Fullerenes: A Three-Layer Scaffold for Precisely Designed Supramolecular Ensembles

    Article • Organic Letters, December 2024, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  35. Surface Engineering for Enhanced Perovskite Solar Cells: Fullerene-Mediated Trap State Formation on CsPbI3 (001) Surface

    Article • October 2024, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  36. Reflexiones en torno a la gestión de los grupos de investigación

    Article • Anales de Química de la RSEQ, September 2024, Real Sociedad Española de Química

    Prof. Dr. Miquel Solà

  37. [4+2]‐Cycloaddition Reactions to Corannulene Accelerated by η6‐Coordination of Ruthenium Complexes

    Article • European Journal of Organic Chemistry, September 2024, Wiley

    Prof. Dr. Miquel Solà

  38. From (Sub)Porphyrins to (Sub)Phthalocyanines: Aromaticity Signatures in the UV–Vis Absorption Spectra

    Article • Inorganic Chemistry, September 2024, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  39. Couple-close construction of non-classical boron cluster-phosphonium conjugates

    Article • Nature Communications, September 2024, Springer Science + Business Media

    Prof. Dr. Miquel Solà

  40. Prediction of the ground state for indenofluorene-type systems with Clar's π-sextet model

    Article • July 2024, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  41. The n,π* States of Heteroaromatics: When are They the Lowest Excited States and in What Way Can They Be Aromatic or Antiaromatic?

    Article • The Journal of Physical Chemistry A, May 2024, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  42. Prediction of the ground state for indenofluorene-type systems with Clar's π-sextet model

    Article • May 2024, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  43. [K2(Bi@Pd12@Bi20)]4–: An Endohedral Inorganic Fullerene with Spherical Aromaticity

    Article • Journal of the American Chemical Society, May 2024, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  44. Synthesis of 1H-Isoindole-Containing Scaffolds Enabled by a Nitrile Trifunctionalization

    Article • ACS Catalysis, April 2024, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  45. Photoinduced Selective B–H Activation of nido-Carboranes

    Article • Journal of the American Chemical Society, March 2024, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  46. Unveiling the Reaction Mechanisms of the Synthesis and the Excited State Intramolecular Proton Transfer of 2‐(2′‐hydroxyphenyl)imidazo[1,2‐a]pyridine

    Article • ChemPhysChem, March 2024, Wiley

    Prof. Dr. Miquel Solà

  47. Unveiling the regioselectivity of rhodium(I)-catalyzed [2 + 2 + 2] cycloaddition reactions for open-cage C70 production

    Article • Beilstein Journal of Organic Chemistry, February 2024, Beilstein Institut

    Prof. Dr. Miquel Solà

  48. Designing potentially singlet fission materials with an anti-Kasha behaviour

    Article • Physical Chemistry Chemical Physics, January 2024, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  49. Formation and reactivity of a unique M⋯C–H interaction stabilized by carborane cages

    Article • Chemical Science, January 2024, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  50. Mechanistic insights into the rhodium catalysed dehydrogenative cycloaddition of cyano-yne-allene substrates

    Article • Organic Chemistry Frontiers, January 2024, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  51. Prediction of the ground state for indenofluorene-type systems with Clar's π-sextet model

    Article • Chemical Science, January 2024, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  52. Stability of [10–12]cycloparaphenylene complexes with pristine fullerenes C76,78,84 and endohedral metallofullerenes M3N@C78,80

    Article • Nanoscale, January 2024, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  53. Host–guest complexes of perylene bisimide-based metallacage and fullerenes for efficient photoinduced charge separation

    Article • Journal of Materials Chemistry C, January 2024, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  54. Exploring Fullerene-Perovskite Interactions by Means of Density Functional Simulations

    Article • ECS Meeting Abstracts, December 2023, The Electrochemical Society

    Prof. Dr. Miquel Solà

  55. Two-Dimensional Carbon Nitride as a Support of Single Metal Atom for Carbon Dioxide Reduction Reaction

    Article • ECS Meeting Abstracts, December 2023, The Electrochemical Society

    Prof. Dr. Miquel Solà

  56. Γ-Graphyne: A Promising Electron Acceptor for Organic Photovoltaics

    Article • ECS Meeting Abstracts, December 2023, The Electrochemical Society

    Prof. Dr. Miquel Solà

  57. Stabilization of Diborynes versus Destabilization of Diborenes by Coordination of Lewis Bases: Unravelling the Dichotomy

    Article • Chemistry - A European Journal, December 2023, Wiley

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  58. Influence of the Ethanol Content of Adduct on the Comonomer Incorporation of Related Ziegler–Natta Catalysts in Propylene (Co)polymerizations

    Article • Polymers, November 2023, MDPI AG

    Prof. Dr. Miquel Solà

  59. Aromaticity and Magnetic Behavior in Benzenoids: Unraveling Ring Current Combinations

    Article • Chemistry - A European Journal, November 2023, Wiley

    Prof. Dr. Miquel Solà

  60. The application of aromaticity and antiaromaticity to reaction mechanisms

    Article • Fundamental Research, November 2023, Elsevier

    Prof. Dr. Miquel Solà

  61. γ-graphynes with extended polyyne chains for efficient photoinduced electron transfer in complexes with fullerenes

    Article • Carbon, November 2023, Elsevier

    Prof. Dr. Miquel Solà

  62. Pioneering the Power of Twin Bonds in a Revolutionary Double Bond Formation. Unveiling the True Identity of o‐Carboryne as o‐Carborene

    Article • Chemistry - A European Journal, October 2023, Wiley

    Prof. Dr Clara Viñas i Teixidor, Prof. Dr. Miquel Solà

  63. Redox Activity of IrIII Complexes with Multidentate Ligands Based on Dipyrido‐Annulated N‐Heterocyclic Carbenes: Access to High Valent and High Spin State with Carbon Donors

    Article • Chemistry - A European Journal, October 2023, Wiley

    Prof. Dr. Miquel Solà

  64. Single─Not Double─3D-Aromaticity in an Oxidized Closo Icosahedral Dodecaiodo-Dodecaborate Cluster

    Article • Journal of the American Chemical Society, September 2023, American Chemical Society (ACS)

    Prof. Dr Clara Viñas i Teixidor, Prof. Dr. Miquel Solà

  65. (Invited) 3D Aromaticity in Borane and Carborane Derivatives

    Article • ECS Meeting Abstracts, August 2023, The Electrochemical Society

    Prof. Dr. Miquel Solà

  66. (Invited) Photoinduced Electron Transfer in Dyads Involving Complexes of C60 and Nanohoops. Effect of π-Extension and Aromaticity of the Nanohoop

    Article • ECS Meeting Abstracts, August 2023, The Electrochemical Society

    Prof. Dr. Miquel Solà

  67. From (Sub)Porphyrin to (Sub)Phthalocyanine: Aromaticity Signatures in the UV-Vis Absorption Spectra

    Article • ECS Meeting Abstracts, August 2023, The Electrochemical Society

    Prof. Dr. Miquel Solà

  68. On the existence of collective interactions reinforcing the metal-ligand bond in organometallic compounds

    Article • Nature Communications, July 2023, Springer Science + Business Media

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  69. Effect of external electric fields in the charge transfer rates of donor–acceptor dyads: A straightforward computational evaluation

    Article • The Journal of Chemical Physics, June 2023, American Institute of Physics

    Prof. Dr. Miquel Solà

  70. Au Single Metal Atom for Carbon Dioxide Reduction Reaction

    Article • Chemistry, June 2023, MDPI AG

    Prof. Dr. Miquel Solà

  71. Aromaticity of Osmaacenes in Their Lowest-Lying Singlet and Triplet States

    Article • Inorganic Chemistry, June 2023, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  72. Enhancement of Knölker Iron Catalysts for Imine Hydrogenation by Predictive Catalysis: From Calculations to Selective Experiments

    Article • Organometallics, June 2023, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  73. Excited State Processes in Supramolecular Complexes of Cyclic Dibenzopyrrolopyrrole Isomers with C60 Fullerene

    Article • Chemistry - A European Journal, May 2023, Wiley

    Prof. Dr. Miquel Solà

  74. A Non Expected Alternative Ni(0) Species in the Ni‐Catalytic Aldehyde and Alcohol Arylation Reactions Facilitated by a 1,5‐Diaza‐3,7‐diphosphacyclooctane Ligand

    Article • Chemistry - A European Journal, March 2023, Wiley

    Prof. Dr. Miquel Solà

  75. The lowest nπ* states of heteroaromatics: When and in what way are they aromatic or antiaromatic?

    Article • March 2023, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  76. Stereoretentive Formation of Cyclobutanes from Pyrrolidines: Lessons Learned from DFT Studies of the Reaction Mechanism

    Article • The Journal of Organic Chemistry, March 2023, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  77. Does φ-Aromaticity exist in prismatic {Bi6}-based clusters?

    Article • March 2023, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  78. φ-Aromaticity in prismatic {Bi 6 }-based clusters: facts and artifacts

    Article • February 2023, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  79. Green Energy by Hydrogen Production from Water Splitting, Water Oxidation Catalysis and Acceptorless Dehydrogenative Coupling

    Article • Inorganics, February 2023, MDPI AG

    Prof. Dr. Miquel Solà

  80. Rh(I) Complexes with Hemilabile Thioether-Functionalized NHC Ligands as Catalysts for [2 + 2 + 2] Cycloaddition of 1,5-Bisallenes and Alkynes

    Article • ACS Catalysis, February 2023, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  81. Facile Construction of New Hybrid Conjugation via Boron Cage Extension

    Article • Journal of the American Chemical Society, February 2023, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  82. Carbon Dioxide Conversion on Supported Metal Nanoparticles: A Brief Review

    Article • Catalysts, January 2023, MDPI AG

    Prof. Dr. Miquel Solà

  83. The Search for Enhanced σ‐Donor Ligands to Stabilize Boron‐Boron Multiple Bonds

    Article • European Journal of Inorganic Chemistry, January 2023, Wiley

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  84. The peptide bond rupture mechanism in the serine proteases: an in silico study based on sequential scale models

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  85. Aromaticity: Quo Vadis

    Article • Chemical Science, January 2023, Royal Society of Chemistry

    Dr Israel Fernandez, Prof. Dr. Miquel Solà

  86. Emerging frontiers in aromaticity

    Article • Chemical Science, January 2023, Royal Society of Chemistry

    Dr Israel Fernandez, Prof. Dr. Miquel Solà

  87. 2D carbon nitride as a support with single Cu, Ag, and Au atoms for carbon dioxide reduction reaction

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  88. A step towards rational design of carbon nanobelts with tunable electronic properties

    Article • Nanoscale, January 2023, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  89. Aromaticity controls the excited-state properties of host–guest complexes of nanohoops

    Article • Nanoscale, January 2023, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  90. Beryllium compounds for the carbon–halogen bond activation of phenyl halides: the role of non-innocent ligands

    Article • Dalton Transactions, January 2023, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  91. Precise control of the site selectivity in ruthenium-catalyzed C–H bond amidations using cyclic amides as powerful directing groups

    Article • Organic Chemistry Frontiers, January 2023, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  92. Excited‐state aromaticity and antiaromaticity special issue

    Article • Journal of Physical Organic Chemistry, December 2022, Wiley

    Prof. Dr. Miquel Solà

  93. On the existence of collective interactions

    Article • December 2022, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  94. In the quest of Hückel–Hückel and Hückel–Baird double aromatic tropylium (tri)cation and anion derivatives

    Article • Journal of Physical Organic Chemistry, October 2022, Wiley

    Prof. Dr. Miquel Solà

  95. Photoinduced electron transfer in host–guest complexes of double nanohoops

    Article • Journal of Nanostructure in Chemistry, October 2022, Springer Science + Business Media

    Prof. Dr. Miquel Solà

  96. (Invited) Photoinduced Electron Transfer in Mechanically Interlocked Suit[3]Ane Systems

    Article • ECS Meeting Abstracts, October 2022, The Electrochemical Society

    Prof. Dr. Miquel Solà

  97. Particle on a Ring Model for Teaching the Origin of the Aromatic Stabilization Energy and the Hückel and Baird Rules

    Article • Journal of Chemical Education, September 2022, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  98. Lubricant hydrogenation over a functionalized clay‐based Pd catalyst: A combined computational and experimental study

    Article • Applied Organometallic Chemistry, August 2022, Wiley

    Prof. Dr. Miquel Solà

  99. 3D and 2D aromatic units behave like oil and water in the case of benzocarborane derivatives

    Article • Nature Communications, July 2022, Springer Science + Business Media

    Prof. Dr Clara Viñas i Teixidor, Prof. Dr. Miquel Solà

  100. Aromaticity of Singlet and Triplet Boron Disk-like Clusters: A Test for Electron Counting Aromaticity Rules

    Article • Inorganic Chemistry, June 2022, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  101. The Hunter Falls Prey: Photoinduced Oxidation of C60 in Inclusion Complex with Perfluorocycloparaphenylene

    Article • ChemPhysChem, June 2022, Wiley

    Prof. Dr. Miquel Solà

  102. The importance of the bite angle of metal(III) salen catalysts in the sequestration of CO2 with epoxides in mild conditions

    Article • Green Chemical Engineering, June 2022, Tsinghua University Press

    Prof. Dr. Miquel Solà

  103. Aromaticity rules

    Article • Nature Chemistry, June 2022, Springer Science + Business Media

    Prof. Dr. Miquel Solà

  104. Cage‐size effects on the encapsulation of P2 by fullerenes

    Article • Journal of Computational Chemistry, May 2022, Wiley

    Prof. Dr. Miquel Solà

  105. Knölker Iron Catalysts for Hydrogenation Revisited: A Nonspectator Solvent and Fine-Tuning

    Article • Organometallics, May 2022, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  106. Three-Dimensional Fully π-Conjugated Macrocycles: When 3D-Aromatic and When 2D-Aromatic-in-3D?

    Article • Journal of the American Chemical Society, May 2022, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  107. 3D and 2D aromaticies: Like oil and water? The case of benzocarborane derivatives and 3D/3D fusions

    Article • May 2022, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  108. Aromaticity and Extrusion of Benzenoids Linked to [o‐COSAN]−: Clar Has the Answer

    Article • Angewandte Chemie, March 2022, Wiley

    Prof. Dr Clara Viñas i Teixidor, Prof. Dr. Miquel Solà

  109. Aromaticity and Extrusion of Benzenoids Linked to [o‐COSAN]−: Clar Has the Answer

    Article • Angewandte Chemie, March 2022, Wiley

    Prof. Dr. Miquel Solà, Prof. Dr Clara Viñas i Teixidor

  110. Highly Selective Synthesis of Seven-Membered Azaspiro Compounds by a Rh(I)-Catalyzed Cycloisomerization/Diels–Alder Cascade of 1,5-Bisallenes

    Article • The Journal of Organic Chemistry, March 2022, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  111. Successive Diels–Alder Cycloadditions of Cyclopentadiene to [10]CPP⊃C60: A Computational Study

    Article • The Journal of Organic Chemistry, March 2022, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  112. 3D and 2D aromaticies: Like oil and water? The case of benzocarborane derivatives and 3D/3D fusions

    Article • March 2022, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  113. Enhancing the Catalytic Performance of Group I, II Metal Halides in the Cycloaddition of CO2 to Epoxides under Atmospheric Conditions by Cooperation with Homogeneous and Heterogeneous Highly Nucleophilic Aminopyridines: Experimental and Theo...

    Article • The Journal of Organic Chemistry, January 2022, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  114. Ni(i)–TPA stabilization by hydrogen bond formation on the second coordination sphere: a DFT characterization

    Article • Dalton Transactions, January 2022, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  115. Nitrogen-doped molecular bowls as electron donors in photoinduced electron transfer reactions

    Article • Nanoscale Advances, January 2022, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  116. Path-dependency of energy decomposition analysis & the elusive nature of bonding

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  117. Reactivity of the superhalogen/superalkali ion encapsulating C60 fullerenes

    Article • Dalton Transactions, January 2022, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  118. Three-centre electron sharing indices (3c-ESIs) as a tool to differentiate among (an)agostic interactions and hydrogen bonds in transition metal complexes

    Article • Physical Chemistry Chemical Physics, January 2022, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  119. Initiating Electron Transfer in Doubly Curved Nanographene Upon Supramolecular Complexation of C60

    Article • Angewandte Chemie, December 2021, Wiley

    Prof. Dr. Miquel Solà

  120. Effect of Diamine Bridge on Reactivity of Tetradentate ONNO Nickel(II) Complexes

    Article • ChemPhysChem, December 2021, Wiley

    Prof. Dr. Miquel Solà

  121. Predictive Catalysis in Olefin Metathesis with Ru‐based Catalysts with Annulated C60 Fullerenes in the N‐heterocyclic Carbenes

    Article • Chemistry - A European Journal, December 2021, Wiley

    Prof. Dr. Miquel Solà

  122. Fast and Simple Evaluation of the Catalysis and Selectivity Induced by External Electric Fields

    Article • ACS Catalysis, November 2021, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  123. A Rh(I)‐Catalyzed Cascade Cyclization of 1,5‐Bisallenes and Alkynes for the Formation of cis‐3,4‐Arylvinyl Pyrrolidines and Cyclopentanes

    Article • Advanced Synthesis & Catalysis, November 2021, Wiley

    Prof. Dr. Miquel Solà

  124. Cage–···Cage– Interaction: Boron Cluster-Based Noncovalent Bond and Its Applications in Solid-State Materials

    Article • JACS Au, October 2021, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  125. Unexpected Disparity in Photoinduced Reactions of C60 and C70 in Water with the Generation of O2•– or 1O2

    Article • JACS Au, August 2021, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  126. Chelation enforcing a dual gold configuration in the catalytic hydroxyphenoxylation of alkynes

    Article • Applied Organometallic Chemistry, July 2021, Wiley

    Prof. Dr. Miquel Solà

  127. Synthesis of Fused Dihydroazepine Derivatives of Fullerenes by a Rh‐Catalyzed Cascade Process

    Article • Advanced Synthesis & Catalysis, June 2021, Wiley

    Prof. Dr. Miquel Solà

  128. [10]CPP‐Based Inclusion Complexes of Charged Fulleropyrrolidines. Effect of the Charge Location on the Photoinduced Electron Transfer

    Article • Chemistry - A European Journal, June 2021, Wiley

    Prof. Dr. Miquel Solà

  129. (Invited) Water-soluble fullerenes (C60 and C70) with photoinduced ROS generation

    Article • ECS Meeting Abstracts, May 2021, The Electrochemical Society

    Prof. Dr. Miquel Solà

  130. Reactivity of Li+@C60@C240 and Photoinduced Charge Shift in Li+ Doped Giant Nested Fullerenes

    Article • ECS Meeting Abstracts, May 2021, The Electrochemical Society

    Prof. Dr. Miquel Solà

  131. How Do Defects in Carbon Nanostructures Regulate the Photoinduced Electron Transfer Processes? The Case of Phenine Nanotubes

    Article • ChemPhysChem, May 2021, Wiley

    Prof. Dr. Miquel Solà

  132. Double-Carrousel Mechanism for Mn-Catalyzed Dehydrogenative Amide Synthesis from Alcohols and Amines

    Article • ACS Catalysis, May 2021, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  133. Fluxional bis(phenoxy-imine) Zr and Ti catalysts for polymerization

    Article • Theoretical Chemistry Accounts, May 2021, Springer Science + Business Media

    Prof. Dr. Miquel Solà

  134. Efficient synthesis of amine-functionalized graphene oxide by ultrasound-assisted reactions and density functional theory mechanistic insight

    Article • Applied Nanoscience, April 2021, Springer Science + Business Media

    Prof. Dr. Miquel Solà

  135. Guidelines for Tuning the Excited State Hückel–Baird Hybrid Aromatic Character of Pro‐Aromatic Quinoidal Compounds**

    Article • Angewandte Chemie, March 2021, Wiley

    Prof. Dr. Miquel Solà

  136. Guidelines for Tuning the Excited State Hückel–Baird Hybrid Aromatic Character of Pro‐Aromatic Quinoidal Compounds**

    Article • Angewandte Chemie, March 2021, Wiley

    Prof. Dr. Miquel Solà

  137. The energy components of the extended transition state energy decomposition analysis are path functions: the case of water tetramer

    Article • Theoretical Chemistry Accounts, March 2021, Springer Science + Business Media

    Prof. Dr. Miquel Solà

  138. Acenes and phenacenes in their lowest-lying triplet states. Does kinked remain more stable than straight?

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  139. An unprecedented π-electronic circuit involving an odd number of carbon atoms in a grossly warped non-planar nanographene

    Article • Chemical Communications, January 2021, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  140. Cycloaddition of CO2 to epoxides by highly nucleophilic 4-aminopyridines: establishing a relationship between carbon basicity and catalytic performance by experimental and DFT investigations

    Article • Organic Chemistry Frontiers, January 2021, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  141. Evaluation of charge-transfer rates in fullerene-based donor–acceptor dyads with different density functional approximations

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  142. Photoinduced electron transfer in mechanically interlocked suit[3]ane systems

    Article • Journal of Materials Chemistry C, January 2021, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  143. Photoinduced electron transfer in nano-Saturn complexes of fullerene

    Article • Physical Chemistry Chemical Physics, January 2021, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  144. Photoinduced electron transfer in non-covalent complexes of C60 and phosphangulene oxide derivatives

    Article • Dalton Transactions, January 2021, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  145. Guidelines for Tuning the Excited State Hückel-Baird Hybrid Aromatic Character of Pro-Aromatic Quinoidal Compounds

    Article • December 2020, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  146. The Relative Stability of Indole Isomers Is a Consequence of the Glidewell-Lloyd Rule

    Article • The Journal of Physical Chemistry A, December 2020, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  147. Aromaticity of nucleic acid bases

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, December 2020, Wiley

    Prof. Dr. Miquel Solà

  148. Aromaticity Survival in Hydrofullerenes: The Case of C66H4 with Its π‐Aromatic Circuits

    Article • Chemistry - A European Journal, December 2020, Wiley

    Prof. Dr. Miquel Solà

  149. Bingel–Hirsch Addition of Diethyl Bromomalonate to Ion‐Encapsulated Fullerenes M@C60 (M=Ø, Li+, Na+, K+, Mg2+, Ca2+, and Cl−)

    Article • Chemistry - A European Journal, October 2020, Wiley

    Prof. Dr. Miquel Solà

  150. Electron Transfer in a Li+-Doped Zn-Porphyrin–[10]CPP⊃Fullerene Junction and Charge-Separated Bands with Opposite Response to Polar Environments

    Article • The Journal of Physical Chemistry, September 2020, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  151. Probing the Origin of Adaptive Aromaticity in 16‐Valence‐Electron Metallapentalenes

    Article • Chemistry - A European Journal, September 2020, Wiley

    Prof. Dr. Miquel Solà

  152. Iodane‐Guided ortho C−H Allylation

    Article • Angewandte Chemie, September 2020, Wiley

    Prof. Dr. Miquel Solà

  153. Iodane‐Guided ortho C−H Allylation

    Article • Angewandte Chemie, September 2020, Wiley

    Prof. Dr. Miquel Solà

  154. Front Cover: Probing the Origin of Adaptive Aromaticity in 16‐Valence‐Electron Metallapentalenes (Chem. Eur. J. 57/2020)

    Article • Chemistry - A European Journal, September 2020, Wiley

    Prof. Dr. Miquel Solà

  155. Probing the Origin of Adaptive Aromaticity in 16‐Valence‐Electron Metallapentalenes

    Article • Chemistry - A European Journal, September 2020, Wiley

    Prof. Dr. Miquel Solà

  156. Covalent Functionalization of Single-Walled Carbon Nanotubes by the Bingel Reaction for Building Charge-Transfer Complexes

    Article • The Journal of Organic Chemistry, August 2020, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  157. Effect of Alkali Metal Cations on Length and Strength of Hydrogen Bonds in DNA Base Pairs

    Article • ChemPhysChem, August 2020, Wiley

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  158. Mechanistic Studies of Transition-Metal-Catalyzed [2 + 2 + 2] Cycloaddition Reactions

    Article • Chemical Reviews, July 2020, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  159. Triquinoline‐ versus Fullerene‐Based Cycloparaphenylene Ionic Complexes: Comparison of Photoinduced Charge‐Shift Reactions

    Article • Chemistry - A European Journal, July 2020, Wiley

    Prof. Dr. Miquel Solà

  160. Chemical catalysts that reduce nitrous oxide from the atmosphere

    Article • Inorganic Chemistry, June 2020, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  161. (Invited) Preparation of Open-Cage Fullerene Derivatives By Rhodium(I)-Catalyzed [2+2+2] Cycloaddition of Diynes and C60: Synthesis, Computational Studies and Application in Perovskite Solar Cells

    Article • ECS Meeting Abstracts, May 2020, The Electrochemical Society

    Prof. Dr. Miquel Solà

  162. (Invited) Reactivity of Li+@C60@C240 and Photoinduced Charge Shift in Li+ Doped Giant Nested Fullerenes

    Article • ECS Meeting Abstracts, May 2020, The Electrochemical Society

    Prof. Dr. Miquel Solà

  163. Too Persistent to Give Up: Aromaticity in Boron Clusters Survives Radical Structural Changes

    Article • Journal of the American Chemical Society, April 2020, American Chemical Society (ACS)

    Prof. Dr Clara Viñas i Teixidor, Prof. Dr. Miquel Solà

  164. The nido‐Cage⋅⋅⋅π Bond: A Non‐covalent Interaction between Boron Clusters and Aromatic Rings and Its Applications

    Article • Angewandte Chemie, April 2020, Wiley

    Prof. Dr. Miquel Solà

  165. Open-Circuit Voltage of Organic Photovoltaics: A Time-Dependent and Unrestricted DFT Study in a P3HT/PCBM Complex

    Article • The Journal of Physical Chemistry A, February 2020, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  166. Cyclo[18]carbon: the smallest all-carbon electron acceptor

    Article • Chemical Communications, January 2020, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  167. All-metal Baird aromaticity

    Article • Chemical Communications, January 2020, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  168. Analysis of the electronic delocalization in some isoelectronic analogues of B12 doped with beryllium and/or carbon

    Article • Physical Chemistry Chemical Physics, January 2020, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  169. Correction: Cyclo[18]carbon: the smallest all-carbon electron acceptor

    Article • Chemical Communications, January 2020, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  170. Photoinduced electron transfer in nanotube⊃C70 inclusion complexes: phenine vs. nanographene nanotubes

    Article • Chemical Communications, January 2020, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  171. Substituted adenine quartets: interplay between substituent effect, hydrogen bonding, and aromaticity

    Article • RSC Advances, January 2020, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  172. Understanding the performance of a bisphosphonate Ru water oxidation catalyst

    Article • Dalton Transactions, January 2020, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  173. Do Carbon Nano‐onions Behave as Nanoscopic Faraday Cages? A Comparison of the Reactivity of C 60 , C 240 , C 60 @C 240 , Li + @C ...

    Article • Chemistry - A European Journal, December 2019, Wiley

    Prof. Dr. Miquel Solà

  174. The influence of the pH on the reaction mechanism of water oxidation by a Ru(bda) catalyst

    Article • Catalysis Today, December 2019, Elsevier

    Prof. Dr. Miquel Solà

  175. Tuning the Strength of the Resonance-Assisted Hydrogen Bond in Acenes and Phenacenes with Two o-Hydroxyaldehyde Groups—The Importance of Topology

    Article • The Journal of Organic Chemistry, November 2019, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  176. 52 GAMES WITH THE PERIODIC TABLE AND BEYOND

    Article • November 2019, IATED Academy, S.L.

    Prof. Dr. Miquel Solà

  177. A Rh-Catalyzed Cycloisomerization/Diels–Alder Cascade Reaction of 1,5-Bisallenes for the Synthesis of Polycyclic Heterocycles

    Article • Organic Letters, July 2019, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  178. Examining the Factors That Govern the Regioselectivity in Rhodium-Catalyzed Alkyne Cyclotrimerization

    Article • Organometallics, July 2019, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  179. Special Collection: Computational Chemistry

    Article • ChemistryOpen, July 2019, Wiley

    Prof. Dr. Miquel Solà, Professor Matthias Bickelhaupt

  180. Nine questions on energy decomposition analysis

    Article • Journal of Computational Chemistry, June 2019, Wiley

    Prof. Dr. Miquel Solà

  181. Effect of Exocyclic Substituents and π-System Length on the Electronic Structure of Chichibabin Diradical(oid)s

    Article • ACS Omega, June 2019, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  182. Photoinduced Charge Shift in Li+-Doped Giant Nested Fullerenes

    Article • The Journal of Physical Chemistry C, June 2019, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  183. Regioselectivity in Diels–Alder Cycloadditions of #6094C68 Fullerene with a Triplet Ground State

    Article • The Journal of Organic Chemistry, June 2019, American Chemical Society (ACS)

    Dr Israel Fernandez, Prof. Dr. Miquel Solà

  184. Innenrücktitelbild: All‐Fullerene Electron Donor–Acceptor Conjugates (Angew. Chem. 21/2019)

    Article • Angewandte Chemie, May 2019, Wiley

    Prof. Dr. Miquel Solà

  185. Inside Back Cover: All-Fullerene Electron Donor-Acceptor Conjugates (Angew. Chem. Int. Ed. 21/2019)

    Article • Angewandte Chemie, May 2019, Wiley

    Prof. Dr. Miquel Solà

  186. (Invited) Photoinduced Charge Separation in Several Dyads Involving Fullerenes

    Article • ECS Meeting Abstracts, May 2019, The Electrochemical Society

    Prof. Dr. Miquel Solà

  187. Is Excited‐State Aromaticity a Driving Force for Planarization of Dibenzannelated 8π‐Electron Heterocycles?

    Article • ChemPlusChem, April 2019, Wiley

    Prof. Dr. Miquel Solà

  188. All-Fullerene Electron Donor-Acceptor Conjugates

    Article • Angewandte Chemie, March 2019, Wiley

    Prof. Dr. Miquel Solà

  189. All‐Fullerene Electron Donor–Acceptor Conjugates

    Article • Angewandte Chemie, March 2019, Wiley

    Prof. Dr. Miquel Solà

  190. Cover Feature: The Coulomb Hole of the Ne Atom (ChemistryOpen 4/2019)

    Article • ChemistryOpen, March 2019, Wiley

    Prof. Dr. Miquel Solà

  191. The Coulomb Hole of the Ne Atom

    Article • ChemistryOpen, February 2019, Wiley

    Prof. Dr. Miquel Solà

  192. Exploiting the Aromatic Chameleon Character of Fulvenes for Computational Design of Baird‐Aromatic Triplet Ground State Compounds

    Article • Chemistry - An Asian Journal, February 2019, Wiley

    Prof. Dr. Miquel Solà

  193. Electron Delocalization in Planar Metallacycles: Hückel or Möbius Aromatic?

    Article • ChemistryOpen, February 2019, Wiley

    Prof. Dr. Miquel Solà

  194. Peculiar Photoinduced Electron Transfer in Porphyrin-Fullerene Akamptisomers

    Article • Chemistry - A European Journal, January 2019, Wiley

    Prof. Dr. Miquel Solà

  195. Mechanism of the Manganese-Pincer-Catalyzed Acceptorless Dehydrogenative Coupling of Nitriles and Alcohols

    Article • Journal of the American Chemical Society, January 2019, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  196. Decomposition of the electronic activity in competing [5,6] and [6,6] cycloaddition reactions between C60 and cyclopentadiene

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  197. Hypsochromic solvent shift of the charge separation band in ionic donor–acceptor Li+@C60⊂[10]CPP

    Article • Chemical Communications, January 2019, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  198. Open-shell jellium aromaticity in metal clusters

    Article • Chemical Communications, January 2019, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  199. Photoinduced electron transfer and unusual environmental effects in fullerene–Zn-porphyrin–BODIPY triads

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  200. Connecting and combining rules of aromaticity. Towards a unified theory of aromaticity

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, December 2018, Wiley

    Prof. Dr. Miquel Solà

  201. Aromaticity Determines the Relative Stability of Kinked vs. Straight Topologies in Polycyclic Aromatic Hydrocarbons

    Article • Frontiers in Chemistry, November 2018, Frontiers

    Prof. Dr. Miquel Solà

  202. Stereocontrolled Photoinduced Electron Transfer in Metal-Fullerene Hybrids

    Article • Chemistry - A European Journal, July 2018, Wiley

    Prof. Dr. Miquel Solà

  203. Quantum Mechanics/Molecular Mechanics Studies on the Relative Reactivities of Compound I and II in Cytochrome P450 Enzymes

    Article • International Journal of Molecular Sciences, July 2018, MDPI AG

    Prof. Dr. Miquel Solà

  204. Expeditious Preparation of Open-Cage Fullerenes by Rhodium(I)-Catalyzed [2+2+2] Cycloaddition of Diynes and C60 : An Experimental and Theoretical Study

    Article • Chemistry - A European Journal, July 2018, Wiley

    Prof. Dr. Miquel Solà

  205. Expeditious Preparation of Open-Cage Fullerenes by Rhodium(I)-Catalyzed [2+2+2] Cycloaddition of Diynes and C60 : An Experimental and Theoretical Study

    Article • Chemistry - A European Journal, July 2018, Wiley

    Prof. Dr. Miquel Solà

  206. Front Cover: Expeditious Preparation of Open-Cage Fullerenes by Rhodium(I)-Catalyzed [2+2+2] Cycloaddition of Diynes and C60 : An Experimental and Theoretical Study (Chem. Eur. J. 42/2018)

    Article • Chemistry - A European Journal, July 2018, Wiley

    Prof. Dr. Miquel Solà

  207. Metal Cluster Electrides: A New Type of Molecular Electride with Delocalised Polyattractor Character

    Article • Chemistry - A European Journal, June 2018, Wiley

    Prof. Dr. Miquel Solà

  208. Mechanism of the Selective Fe-Catalyzed Arene Carbon–Hydrogen Bond Functionalization

    Article • ACS Catalysis, March 2018, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  209. Rationalizing the Regioselectivity of the Diels–Alder Biscycloaddition of Fullerenes

    Article • The Journal of Organic Chemistry, February 2018, American Chemical Society (ACS)

    Dr Israel Fernandez, Prof. Dr. Miquel Solà

  210. Reliable charge assessment on encapsulated fragment for endohedral systems

    Article • Scientific Reports, February 2018, Springer Science + Business Media

    Prof. Dr. Miquel Solà

  211. Tuning the Strength of the Resonance-Assisted Hydrogen Bond in o-Hydroxybenzaldehyde by Substitution in the Aromatic Ring1

    Article • The Journal of Physical Chemistry A, February 2018, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  212. Electron-Pair Distribution in Chemical Bond Formation

    Article • The Journal of Physical Chemistry A, February 2018, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  213. Aromaticity of acenes: the model of migrating π-circuits

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  214. Influence of the charge on the reactivity of azafullerenes

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Prof. Dr. Miquel Solà, Dr Israel Fernandez

  215. On the regioselectivity of the Diels–Alder cycloaddition to C60 in high spin states

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  216. Correction: Planar vs. three-dimensional X62−, X2Y42−, and X3Y32− (X, Y = B, Al, Ga) metal clusters: an analysis of their relative energies through the turn-...

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  217. Regioselectivity of the Pauson–Khand reaction in single-walled carbon nanotubes

    Article • Nanoscale, January 2018, Royal Society of Chemistry

    Prof. Dr. Miquel Solà, Professor Matthias Bickelhaupt

  218. The electronic structure and stability of germanium tubes Ge30H12 and Ge33H12

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  219. The key role of aromaticity in the structure and reactivity of C60 and endohedral metallofullerenes

    Article • Inorganica Chimica Acta, November 2017, Elsevier

    Prof. Dr. Miquel Solà

  220. Rhodium-Catalyzed [2+2+2] Cycloaddition Reactions of Linear Allene-Ene-Ynes to afford Fused Tricyclic Scaffolds: Insights into the Mechanism

    Article • Chemistry - A European Journal, September 2017, Wiley

    Prof. Dr. Miquel Solà

  221. A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson's Catalyst

    Article • Chemistry - A European Journal, August 2017, Wiley

    Prof. Dr. Miquel Solà

  222. Cover Feature: A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson's Catalyst (Chem. Eur. J. 60/2017)

    Article • Chemistry - A European Journal, August 2017, Wiley

    Prof. Dr. Miquel Solà

  223. Inside Back Cover: Understanding the Reactivity of Ion-Encapsulated Fullerenes (Chem. Eur. J. 46/2017)

    Article • Chemistry - A European Journal, July 2017, Wiley

    Dr Israel Fernandez, Prof. Dr. Miquel Solà, Professor Matthias Bickelhaupt

  224. Understanding the Reactivity of Ion-Encapsulated Fullerenes

    Article • Chemistry - A European Journal, July 2017, Wiley

    Dr Israel Fernandez, Prof. Dr. Miquel Solà, Professor Matthias Bickelhaupt

  225. Can Baird’s and Clar’s Rules Combined Explain Triplet State Energies of Polycyclic Conjugated Hydrocarbons with Fused 4nπ- and (4n+ 2)π-Rings?

    Article • The Journal of Organic Chemistry, June 2017, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  226. Mechanism of the Suzuki–Miyaura Cross-Coupling Reaction Mediated by [Pd(NHC)(allyl)Cl] Precatalysts

    Article • Organometallics, May 2017, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  227. The role of the long-range exchange corrections in the description of electron delocalization in aromatic species

    Article • Journal of Computational Chemistry, April 2017, Wiley

    Prof. Dr. Miquel Solà

  228. Reactivity Patterns of (Protonated) Compound II and Compound I of Cytochrome P450: Which is the Better Oxidant?

    Article • Chemistry - A European Journal, April 2017, Wiley

    Prof. Dr. Miquel Solà

  229. Is coronene better described by Clar's aromatic π-sextet model or by the AdNDP representation?

    Article • Journal of Computational Chemistry, April 2017, Wiley

    Prof. Dr. Miquel Solà

  230. Why Aromaticity Is a Suspicious Concept? Why?

    Article • Frontiers in Chemistry, March 2017, Frontiers

    Prof. Dr. Miquel Solà

  231. Does the endohedral borospherene supersalt FLi2@B39maintain the “super” properties of its subunits?

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  232. Effect of incarcerated HF on the exohedral chemical reactivity of HF@C60

    Article • Chemical Communications, January 2017, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  233. Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures

    Article • Chemical Communications, January 2017, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  234. Testing the effectiveness of the isoelectronic substitution principle through the transformation of aromatic osmathiophene derivatives into their inorganic analogues

    Article • New Journal of Chemistry, January 2017, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  235. The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  236. Tuning diastereoisomerism in platinum(ii) phosphino- and aminothiolato hydrido complexes

    Article • New Journal of Chemistry, January 2017, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  237. Unusual reactivity of rhodium carbenes with allenes: an efficient asymmetric synthesis of methylenetetrahydropyran scaffolds

    Article • Chemical Communications, January 2017, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  238. Predicting and Understanding the Reactivity of Aza[60]fullerenes

    Article • The Journal of Organic Chemistry, December 2016, American Chemical Society (ACS)

    Dr Israel Fernandez, Prof. Dr. Miquel Solà

  239. The Driving Force of Photoinduced Charge Separation in Metal-Cluster-Encapsulated Triphenylamine-[80]fullerenes

    Article • Chemistry - A European Journal, October 2016, Wiley

    Prof. Dr. Miquel Solà

  240. Exploring the validity of the Glidewell–Lloyd extension of Clar’s π-sextet rule: assessment from polycyclic conjugated hydrocarbons

    Article • Theoretical Chemistry Accounts, August 2016, Springer Science + Business Media

    Prof. Dr. Miquel Solà

  241. Photoinduced Charge Separation in the Carbon Nano-Onion C60@C240

    Article • The Journal of Physical Chemistry A, July 2016, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  242. Understanding the Reactivity of Planar Polycyclic Aromatic Hydrocarbons: Towards the Graphene Limit

    Article • Chemistry - A European Journal, June 2016, Wiley

    Dr Israel Fernandez, Prof. Dr. Miquel Solà

  243. Hückel's Rule of Aromaticity Categorizes Aromatic closo Boron Hydride Clusters

    Article • Chemistry - A European Journal, April 2016, Wiley

    Prof. Dr. Miquel Solà

  244. Back Cover: Hückel's Rule of Aromaticity Categorizes Aromatic closo Boron Hydride Clusters (Chem. Eur. J. 22/2016)

    Article • Chemistry - A European Journal, April 2016, Wiley

    Prof. Dr. Miquel Solà

  245. In Silico Olefin Metathesis with Ru-Based Catalysts Containing N-Heterocyclic Carbenes Bearing C60 Fullerenes

    Article • Chemistry - A European Journal, April 2016, Wiley

    Prof. Dr. Miquel Solà

  246. (Invited) Aromaticity, Cage Structure, and Relative Abundancy of Endohedral Metallofullerenes

    Article • ECS Meeting Abstracts, April 2016, The Electrochemical Society

    Prof. Dr. Miquel Solà

  247. (Invited) Photoinduced Charge Transfer Reactions and Excited State Properties in Triphenylamine C60 Donor-Acceptor Conjugates

    Article • ECS Meeting Abstracts, April 2016, The Electrochemical Society

    Prof. Dr. Miquel Solà

  248. (Invited) The Regioselectivity of the Diels-Alder and Bingel-Hirsch Additions to La@C2v -C82

    Article • ECS Meeting Abstracts, April 2016, The Electrochemical Society

    Prof. Dr. Miquel Solà

  249. (Invited) The Regioselectivity of Bingel-Hirsch Cycloadditions on IPR Endohedral Metallofullerenes

    Article • ECS Meeting Abstracts, April 2016, The Electrochemical Society

    Prof. Dr. Miquel Solà

  250. Theoretical estimation of the rate of photoinduced charge transfer reactions in triphenylamine C60donor-acceptor conjugate

    Article • Journal of Computational Chemistry, March 2016, Wiley

    Prof. Dr. Miquel Solà

  251. Reaction Mechanism and Regioselectivity of the Bingel-Hirsch Addition of Dimethyl Bromomalonate to La@C 2v -C82

    Article • Chemistry - A European Journal, March 2016, Wiley

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  252. Complexes of adamantane-based group 13 Lewis acids and superacids: Bonding analysis and thermodynamics of hydrogen splitting

    Article • Journal of Computational Chemistry, March 2016, Wiley

    Prof. Dr. Miquel Solà

  253. Cover Picture: Structural Preferences in Phosphanylthiolato Platinum(II) Complexes (ChemistryOpen 1/2016)

    Article • ChemistryOpen, February 2016, Wiley

    Prof. Dr. Miquel Solà

  254. Structural Preferences in Phosphanylthiolato Platinum(II) Complexes

    Article • ChemistryOpen, February 2016, Wiley

    Prof. Dr. Miquel Solà

  255. Analysis of a Compound Class with Triplet States Stabilized by Potentially Baird Aromatic [10]Annulenyl Dicationic Rings

    Article • Chemistry - A European Journal, January 2016, Wiley

    Prof. Dr. Miquel Solà

  256. The Regioselectivity of Bingel-Hirsch Cycloadditions on Isolated Pentagon Rule Endohedral Metallofullerenes

    Article • Angewandte Chemie, January 2016, Wiley

    Prof. Dr. Miquel Solà

  257. The Regioselectivity of Bingel-Hirsch Cycloadditions on Isolated Pentagon Rule Endohedral Metallofullerenes

    Article • Angewandte Chemie, January 2016, Wiley

    Prof. Dr. Miquel Solà

  258. (4 + 2) and (2 + 2) Cycloadditions of Benzyne to C60 and Zig-Zag Single-Walled Carbon Nanotubes: The Effect of the Curvature

    Article • The Journal of Physical Chemistry C, January 2016, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà, Professor Matthias Bickelhaupt

  259. Fmoc–RGDS based fibrils: atomistic details of their hierarchical assembly

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  260. Correction: Reusable manganese compounds containing pyrazole-based ligands for olefin epoxidation reactions

    Article • Dalton Transactions, January 2016, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  261. Octahedral aromaticity in 2S+1A1g X6q clusters (X = Li–C and Be–Si, S = 0–3, and q = −2 to +4)

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  262. Celebrating the 150th anniversary of the Kekulé benzene structure

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  263. Planar vs. three-dimensional X62−, X2Y42−, and X3Y32− (X, Y = B, Al, Ga) metal clusters: an analysis of their relative energies through the turn-upside-down ...

    Article • Physical Chemistry Chemical Physics, January 2016, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  264. Rules of Aromaticity

    Article • January 2016, Springer Science + Business Media

    Prof. Dr. Miquel Solà

  265. Bonding description of the Harpoon mechanism

    Article • Molecular Physics, December 2015, Taylor & Francis

    Prof. Dr. Miquel Solà

  266. Reactivity and Selectivity of Bowl-Shaped Polycyclic Aromatic Hydrocarbons: Relationship to C60

    Article • Chemistry - A European Journal, December 2015, Wiley

    Dr Israel Fernandez, Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  267. Enantioselective Rhodium(I) Donor Carbenoid-Mediated Cascade Triggered by a Base-Free Decomposition of Arylsulfonyl Hydrazones

    Article • Chemistry - A European Journal, September 2015, Wiley

    Prof. Dr. Miquel Solà

  268. Nitrite to nitric oxide interconversion by heme FeII complex assisted by [CuI(tmpa)]+

    Article • Structural Chemistry, September 2015, Springer Science + Business Media

    Prof. Dr. Miquel Solà

  269. Computational Insight into the Mechanism of Alkane Hydroxylation by Non-heme Fe(PyTACN) Iron Complexes. Effects of the Substrate and Solvent

    Article • Inorganic Chemistry, August 2015, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  270. Structural Preferences in Phosphanylthiolato Platinum(II) Complexes

    Article • ChemistryOpen, July 2015, Wiley

    Prof. Dr. Miquel Solà

  271. On the Reaction Mechanism of the Rhodium-Catalyzed Arylation of Fullerene (C60 ) with Organoboron Compounds in the Presence of Water

    Article • ChemistryOpen, July 2015, Wiley

    Prof. Dr. Miquel Solà

  272. Understanding the Reactivity of Endohedral Metallofullerenes: C78versus Sc3N@C78

    Article • Chemistry - A European Journal, February 2015, Wiley

    Professor Matthias Bickelhaupt, Dr Israel Fernandez, Prof. Dr. Miquel Solà

  273. The Missing Entry in the Agostic–Anagostic Series: Rh(I)–η1-C Interactions in P(CH)P Pincer Complexes

    Article • Inorganic Chemistry, February 2015, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  274. Why 1,2-quinone derivatives are more stable than their 2,3-analogues?

    Article • Theoretical Chemistry Accounts, February 2015, Springer Science + Business Media

    Prof. Dr. Miquel Solà

  275. Acidic C–H Bond as a Proton Donor in Excited State Intramolecular Proton Transfer Reactions

    Article • Journal of Chemical Theory and Computation, February 2015, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  276. Scientists discuss about the application of topological methods to chemistry

    Article • Computational and Theoretical Chemistry, February 2015, Elsevier

    Prof. Piero Macchi, Professor Vladimir G Tsirelson, Professor Paul Popelier, Dr Carlo Gatti, Professor Ramon Carbó-Dorca, Professor Ángel Martín Pendás, Michel Caffarel, Prof. Dr. Miquel Solà

  277. Three-center bonding analyzed from correlated and uncorrelated third-order reduced density matrices

    Article • Computational and Theoretical Chemistry, February 2015, Elsevier

    Prof. Dr. Miquel Solà

  278. Extent of charge separation and exciton delocalization for electronically excited states in a triphenylamine-C60 donor–acceptor conjugate: a combined molecular dynamics and TD-DFT study

    Article • Theoretical Chemistry Accounts, January 2015, Springer Science + Business Media

    Prof. Dr. Miquel Solà

  279. Enantiospecific cis–trans Isomerization in Chiral Fulleropyrrolidines: Hydrogen-Bonding Assistance in the Carbanion Stabilization in H2O@C60

    Article • Journal of the American Chemical Society, January 2015, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  280. A theoretical study of the aromaticity in neutral and anionic borole compounds

    Article • Dalton Transactions, January 2015, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  281. On the existence and characterization of molecular electrides

    Article • Chemical Communications, January 2015, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  282. Understanding the Exohedral Functionalization of Endohedral Metallofullerenes Metallofullerenes

    Article • January 2015, Springer Science + Business Media

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  283. Quantifying aromaticity with electron delocalisation measures

    Article • Chemical Society Reviews, January 2015, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  284. Reusable manganese compounds containing pyrazole-based ligands for olefin epoxidation reactions

    Article • Dalton Transactions, January 2015, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  285. Computational insight into Wilkinson's complex catalyzed [2 + 2 + 2] cycloaddition mechanism leading to pyridine formation

    Article • Journal of Organometallic Chemistry, October 2014, Elsevier

    Prof. Dr. Miquel Solà

  286. Reaction Mechanisms for the Formation of Mono- And Dipropylene Glycol from the Propylene Oxide Hydrolysis over ZSM-5 Zeolite

    Article • The Journal of Physical Chemistry C, September 2014, American Chemical Society (ACS)

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  287. π Aromaticity and Three-Dimensional Aromaticity: Two sides of the Same Coin?

    Article • Angewandte Chemie, September 2014, Wiley

    Prof. Dr. Miquel Solà

  288. Origin of Reactivity Trends of Noble Gas Endohedral Fullerenes Ng 2 @C 60 (Ng = He to Xe)

    Article • Journal of Chemical Theory and Computation, September 2014, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt, Dr Israel Fernandez, Prof. Dr. Miquel Solà

  289. Electroactive polymers for the detection of morphine

    Article • Journal of Polymer Research, September 2014, Springer Science + Business Media

    Prof. Dr. Miquel Solà

  290. Aromaticity and Magnetic Properties of 1- and 2-Indenones and Their Aza Derivatives

    Article • European Journal of Organic Chemistry, July 2014, Wiley

    Prof. Dr. Miquel Solà

  291. New Approximation to the Third-Order Density. Application to the Calculation of Correlated Multicenter Indices

    Article • Journal of Chemical Theory and Computation, June 2014, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  292. Exploring the Potential Energy Surface of E2P4 Clusters (E=Group 13 Element): The Quest for Inverse Carbon‐Free Sandwiches

    Article • Chemistry - A European Journal, April 2014, Wiley

    Professor Marcel Swart, Dr Gabriel Merino, Prof. Dr. Miquel Solà

  293. Analysis of the Aromaticity of Five-Membered Heterometallacycles Containing Os, Ru, Rh, and Ir

    Article • Organometallics, March 2014, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  294. Stereoselective Rhodium-Catalysed [2+2+2] Cycloaddition of Linear Allene-Ene/Yne-Allene Substrates: Reactivity and Theoretical Mechanistic Studies

    Article • Chemistry - A European Journal, March 2014, Wiley

    Prof. Dr. Miquel Solà

  295. Dinuclear Ru-Aqua Complexes for Selective Epoxidation Catalysis Based on Supramolecular Substrate Orientation Effects

    Article • Chemistry - A European Journal, March 2014, Wiley

    Prof. Dr. Miquel Solà

  296. The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes

    Article • Chemical Society Reviews, January 2014, Royal Society of Chemistry

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  297. A new mild synthetic route to N-arylated pyridazinones from aryldiazonium salts

    Article • Chemical Communications, January 2014, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  298. Unraveling the Origin of the Relative Stabilities of Group 14 M2N22+ (M, N = C, Si, Ge, Sn, and Pb) Isomer Clusters

    Article • The Journal of Physical Chemistry A, September 2013, American Chemical Society (ACS)

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  299. A Complete Guide on the Influence of Metal Clusters in the Diels–Alder Regioselectivity of Ih‐C80 Endohedral Metallofullerenes

    Article • Chemistry - A European Journal, September 2013, Wiley

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  300. Analysis of the Relative Stabilities of Ortho, Meta, and Para MClY(XC4H4)(PH3)2Heterometallabenzenes (M = Rh, Ir; X = N, P; Y = Cl and M = Ru, Os; X = N, P; Y = CO)

    Article • Organometallics, August 2013, American Chemical Society (ACS)

    Pedro Salvador Sedano, Prof. Dr. Miquel Solà

  301. Comparison between Alkalimetal and Group 11 Transition Metal Halide and Hydride Tetramers: Molecular Structure and Bonding

    Article • The Journal of Physical Chemistry A, August 2013, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  302. Corrigendum: Diels–Alder and Retro‐Diels–Alder Cycloadditions of (1,2,3,4,5‐Pentamethyl)cyclopentadiene to La@C2v‐C82: Regioselectivity and Product Stability

    Article • Chemistry - A European Journal, July 2013, Wiley

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  303. Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Cages in Endohedral Metallofullerenes

    Article • Angewandte Chemie, July 2013, Wiley

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  304. Erratum: Inter- and intramolecular dispersion interactions

    Article • Journal of Computational Chemistry, July 2013, Wiley

    Professor Matthias Bickelhaupt, Professor Marcel Swart, Prof. Dr. Miquel Solà

  305. Simple and cheap steric and electronic characterization of the reactivity of Ru(II) complexes containing oxazoline ligands as epoxidation catalysts

    Article • Chemical Physics Letters, July 2013, Elsevier

    Prof. Dr. Miquel Solà

  306. Nuclear magnetic resonance shieldings of water clusters: is it possible to reach the complete basis set limit by extrapolation?

    Article • Molecular Physics, May 2013, Taylor & Francis

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  307. Ruthenium Complexes with Chiral Bis-Pinene Ligands: an Array of Subtle Structural Diversity

    Article • Inorganic Chemistry, April 2013, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  308. Why Do Cycloaddition Reactions Involving C60Prefer [6,6] over [5,6] Bonds?

    Article • Chemistry - A European Journal, April 2013, Wiley

    Professor Matthias Bickelhaupt, Dr Israel Fernandez, Prof. Dr. Miquel Solà

  309. Complete σ* intramolecular aromatic hydroxylation mechanism through O2 activation by a Schiff base macrocyclic dicopper(I) complex

    Article • Beilstein Journal of Organic Chemistry, March 2013, Beilstein Institut

    Prof. Dr. Miquel Solà

  310. X 2 Y 2 Isomers: Tuning Structure and Relative Stability through Electronegativity Differences (X = H, Li, Na, F, Cl, Br, I; Y = O, S, Se, Te)

    Article • Inorganic Chemistry, March 2013, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  311. Aromatic properties of 8-hydroxyquinoline and its metal complexes

    Article • Open Chemistry, February 2013, De Gruyter

    Prof. Dr. Miquel Solà

  312. A Simple Link between Hydrocarbon and Borohydride Chemistries

    Article • Chemistry - A European Journal, February 2013, Wiley

    Prof. Dr Clara Viñas i Teixidor, Prof. Dr. Miquel Solà

  313. On the Validity of the Maximum Hardness Principle and the Minimum Electrophilicity Principle during Chemical Reactions

    Article • The Journal of Physical Chemistry A, February 2013, American Chemical Society (ACS)

    Dr Pratim Kumar Chattaraj, Prof. Dr. Miquel Solà

  314. Diels–Alder and Retro‐Diels–Alder Cycloadditions of (1,2,3,4,5‐Pentamethyl)cyclopentadiene to La@C2v‐C82: Regioselectivity and Product Stability

    Article • Chemistry - A European Journal, February 2013, Wiley

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  315. Electrochemical control of the regioselectivity in the exohedral functionalization of C60: the role of aromaticity

    Article • Chemical Communications, January 2013, Royal Society of Chemistry

    Professor Marcel Swart, Marcel Swart, Prof. Dr. Miquel Solà

  316. Aromaticity in non-IPR Endohedral Metallofullerenes

    Article • Chemical Communications, January 2013, Royal Society of Chemistry

    Professor Marcel Swart, Marcel Swart, Prof. Dr. Miquel Solà

  317. Examining the formation of specific interactions between poly(3,4-ethylenedioxythiophene) and nucleotide bases

    Article • RSC Advances, January 2013, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  318. Forty years of Clar's aromatic π-sextet rule

    Article • Frontiers in Chemistry, January 2013, Frontiers

    Prof. Dr. Miquel Solà

  319. N-Tetradentate SPANamine Derivatives and Their MnII-Complexes as Catalysts for Epoxidation of Alkenes

    Article • European Journal of Inorganic Chemistry, December 2012, Wiley

    Prof. Dr. Miquel Solà

  320. A Full Dimensionality Approach to Evaluate the Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Tunneling Motions

    Article • Journal of Chemical Theory and Computation, November 2012, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  321. Tuning the Electronic Properties by Width and Length Modifications of Narrow- Diameter Carbon Nanotubes for Nanomedicine

    Article • Current Medicinal Chemistry, October 2012, Bentham Science Publishers

    Prof. Dr. Miquel Solà

  322. Metalloaromaticity

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, September 2012, Wiley

    Prof. Dr. Miquel Solà

  323. On the electronic structure of second generation Hoveyda–Grubbs alkene metathesis precursors

    Article • Computational and Theoretical Chemistry, September 2012, Elsevier

    Prof. Dr. Miquel Solà

  324. Direct Detection of Key Intermediates in Rhodium(I)-Catalyzed [2+2+2] Cycloadditions of Alkynes by ESI-MS

    Article • Chemistry - A European Journal, August 2012, Wiley

    Prof. Dr. Miquel Solà

  325. Electronic and Vibrational Nonlinear Optical Properties of Five Representative Electrides

    Article • Journal of Chemical Theory and Computation, July 2012, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  326. Full Exploration of the Diels–Alder Cycloaddition on Metallofullerenes M3N@C80 (M=Sc, Lu, Gd): The D5h versus Ih Isomer and the Influence of the Metal Cluster

    Article • Chemistry - A European Journal, June 2012, Wiley

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  327. The Exohedral Diels–Alder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h‐C78: Comparison with D3h‐C78 and M3N@D

    Article • Chemistry - A European Journal, April 2012, Wiley

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  328. The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes

    Article • Journal of Chemical Theory and Computation, April 2012, American Chemical Society (ACS)

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  329. Product formation in the Prato reaction on Sc3N@D5h-C80: preference for [5,6]-bonds, and not pyracylenic bonds

    Article • Chemical Communications, January 2012, Royal Society of Chemistry

    Professor Marcel Swart, Marcel Swart, Prof. Dr. Miquel Solà

  330. Properties of poly(3-halidethiophene)s

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  331. The linear response kernel of conceptual DFT as a measure of aromaticity

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  332. Molecular structures of M2N22− (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm

    Article • Physical Chemistry Chemical Physics, January 2012, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  333. A new DFT functional based on spin-states and SN2 barriers

    Article • January 2012, American Institute of Physics

    Professor Matthias Bickelhaupt, Professor Marcel Swart, Prof. Dr. Miquel Solà

  334. On the reliability of the maximum hardness and minimum polarizability principles in nontotally symmetric vibrations

    Article • January 2012, American Institute of Physics

    Prof. Dr. Miquel Solà

  335. Nucleophilic Aryl Fluorination and Aryl Halide Exchange Mediated by a CuI/CuIIICatalytic Cycle

    Article • Journal of the American Chemical Society, December 2011, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  336. Organomagnesium clusters: Structure, stability, and bonding in archetypal models

    Article • Journal of Organometallic Chemistry, December 2011, Elsevier

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  337. Intramolecular [2+2+2] Cycloaddition Reactions of Yne-ene-yne and Yne-yne-ene Enediynes Catalysed by RhI: Experimental and Theoretical Mechanistic Studies

    Article • Chemistry - A European Journal, November 2011, Wiley

    Prof. Dr. Miquel Solà

  338. Ab Initio Design of Chelating Ligands Relevant to Alzheimer’s Disease: Influence of Metalloaromaticity

    Article • The Journal of Physical Chemistry A, November 2011, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  339. Understanding Conjugation and Hyperconjugation from Electronic Delocalization Measures

    Article • The Journal of Physical Chemistry A, November 2011, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  340. An Analysis of the Isomerization Energies of 1,2-/1,3-Diazacyclobutadiene, Pyrazole/Imidazole, and Pyridazine/Pyrimidine with the Turn-Upside-Down Approach

    Article • The Journal of Organic Chemistry, November 2011, American Chemical Society (ACS)

    Dr William Tiznado, Prof. Dr. Miquel Solà

  341. Editorial [Hot Topic: Electron Delocalization in Organic Chemistry (Guest Editors: Dr. Eduard Matito and Prof. Sola)]

    Article • Current Organic Chemistry, October 2011, Bentham Science Publishers

    Prof. Dr. Miquel Solà

  342. An account on multicenter bonding and its relationship with aromaticity

    Article • Acta Crystallographica Section A Foundations of Crystallography, August 2011, International Union of Crystallography

    Prof. Dr. Miquel Solà

  343. Analysis of the Effects ofN-Substituents on Some Aspects of the Aromaticity of Imidazoles and Pyrazoles

    Article • The Journal of Physical Chemistry A, August 2011, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  344. New Ru(II) Complexes Containing Oxazoline Ligands As Epoxidation Catalysts. Influence of the Substituents on the Catalytic Performance

    Article • Inorganic Chemistry, July 2011, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  345. RhCl(PPh3)3-Catalyzed Intramolecular Cycloaddition of Enediynes: The Nature of the Tether and Substituents Controls the Reaction Mechanism

    Article • Organometallics, June 2011, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  346. A dissected ring current model for assessing magnetic aromaticity: A general approach for both organic and inorganic rings

    Article • Journal of Computational Chemistry, May 2011, Wiley

    Dr Cina Foroutan-Nejad, Prof. Dr. Miquel Solà

  347. Measuring electron sharing between atoms in first-principle simulations

    Article • Theoretical Chemistry Accounts, May 2011, Springer Science + Business Media

    Prof. Dr. Miquel Solà

  348. Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes

    Article • The Journal of Physical Chemistry A, March 2011, American Chemical Society (ACS)

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  349. Electron Localization Function at the Correlated Level: A Natural Orbital Formulation

    Article • Journal of Chemical Theory and Computation, March 2011, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  350. DFT Study of Thermal 1,3-Dipolar Cycloaddition Reactions between Alkynyl Metal(0) Fischer Carbene Complexes and 3 H -1,2-Dithiole-3-thione Derivatives

    Article • Organometallics, February 2011, American Chemical Society (ACS)

    Professor Alejandro M. Granados, Dr Israel Fernandez, Prof. Dr. Miquel Solà

  351. Nuclear Shieldings with the SSB-D Functional

    Article • The Journal of Physical Chemistry A, February 2011, American Chemical Society (ACS)

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  352. Routes of π-Electron Delocalization in 4-Substituted-1,2-benzoquinones†

    Article • The Journal of Organic Chemistry, January 2011, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  353. Open-shell spherical aromaticity: the 2N2 + 2N + 1 (with S = N + ½) rule

    Article • Chemical Communications, January 2011, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  354. A donor-functionalized, silyl-substituted pentadienyllithium: structural insight from experiment and theory

    Article • Chemical Communications, January 2011, Royal Society of Chemistry

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  355. Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  356. A multi-scale approach to spin crossover in Fe(ii) compounds

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Professor Marcel Swart, Marcel Swart, Prof. Dr. Miquel Solà

  357. The reactivity of endohedral fullerenes. What can be learnt from computational studies?

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Professor Marcel Swart, Marcel Swart, Prof. Dr. Miquel Solà

  358. All-metal aromatic clusters M42− (M = B, Al, and Ga). Are π-electrons distortive or not?

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  359. The Chemical Reactivity of Fullerenes and Endohedral Fullerenes: A Theoretical Perspective

    Article • January 2011, Springer Science + Business Media

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  360. Binding of 6-mer single-stranded homo-nucleotides to poly(3,4-ethylenedioxythiophene): specific hydrogen bonds with guanine

    Article • Soft Matter, January 2011, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  361. Inter‐ and intramolecular dispersion interactions

    Article • Journal of Computational Chemistry, November 2010, Wiley

    Professor Marcel Swart, Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  362. Erratum: Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts

    Article • Journal of Computational Chemistry, November 2010, Wiley

    Prof. Dr. Miquel Solà

  363. Theoretical studies on aromaticity of selected hydroxypyrones. Part 3#. Chelatoaromaticity phenomenon in metalcomplexes of hydroxypyrones

    Article • Journal of Physical Organic Chemistry, October 2010, Wiley

    Prof. Dr. Miquel Solà

  364. Influence of Confinement on Hydrogen Bond Energy. The Case of the FH···NCH Dimer

    Article • The Journal of Physical Chemistry A, September 2010, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  365. Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character

    Article • Theoretical Chemistry Accounts, September 2010, Springer Science + Business Media

    Prof. Dr. Miquel Solà

  366. Facile C−H Bond Cleavage via a Proton-Coupled Electron Transfer Involving a C−H···CuIIInteraction

    Article • Journal of the American Chemical Society, September 2010, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  367. Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Method, Algorithm, and Numerical Accuracy

    Article • Journal of Chemical Theory and Computation, September 2010, American Chemical Society (ACS)

    Professor Marcel Swart, Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  368. Mechanism of the Aminolysis of Fischer Alkoxy and Thiocarbene Complexes: A DFT Study

    Article • The Journal of Organic Chemistry, September 2010, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  369. Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices

    Article • Journal of Computational Chemistry, August 2010, Wiley

    Prof. Dr. Miquel Solà

  370. Electron Localization Function at the Correlated Level: A Natural Orbital Formulation

    Article • Journal of Chemical Theory and Computation, August 2010, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  371. Spin-State-Corrected Gaussian-Type Orbital Basis Sets

    Article • The Journal of Physical Chemistry A, June 2010, American Chemical Society (ACS)

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  372. A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity

    Article • Symmetry, June 2010, MDPI AG

    Prof. Dr. Miquel Solà

  373. E2 and S N 2 Reactions of X − + CH 3 CH 2 X (X = F, Cl); an ab Initio and DFT Benchmark Study

    Article • Journal of Chemical Theory and Computation, April 2010, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  374. Not All That Has a Negative NICS Is Aromatic: The Case of the H-Bonded Cyclic Trimer of HF

    Article • Journal of Chemical Theory and Computation, March 2010, American Chemical Society (ACS)

    Dr Gabriel Merino, Prof. Dr. Miquel Solà

  375. A Test to Evaluate the Performance of Aromaticity Descriptors in All-Metal and Semimetal Clusters. An Appraisal of Electronic and Magnetic Indicators of Aromaticity

    Article • Journal of Chemical Theory and Computation, March 2010, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  376. On the Mechanism of Action of Fullerene Derivatives in Superoxide Dismutation

    Article • Chemistry - A European Journal, March 2010, Wiley

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  377. Computational methods to predict the reactivity of nanoparticles through structure–property relationships

    Article • Expert Opinion on Drug Delivery, March 2010, Informa Healthcare

    Prof. Dr. Miquel Solà

  378. Reaction Mechanisms for Graphene and Carbon Nanotube Fluorination

    Article • The Journal of Physical Chemistry C, February 2010, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  379. Density Functional Study of the [2+2+2] Cyclotrimerization of Acetylene Catalyzed by Wilkinson’s Catalyst, RhCl(PPh3)3

    Article • Organometallics, February 2010, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  380. Examining the Planarity of Poly(3,4-ethylenedioxythiophene): Consideration of Self-Rigidification, Electronic, and Geometric Effects

    Article • The Journal of Physical Chemistry A, January 2010, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  381. Patterns of π-electron delocalization in aromatic and antiaromatic organic compounds in the light of Hückel's 4n + 2 rule

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  382. Ene reactions between two alkynes? Doors open to thermally induced cycloisomerization of macrocyclic triynes and enediynes

    Article • Chemical Communications, January 2010, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  383. Molecular mechanism of acid-triggered aryl–halide reductive elimination in well-defined aryl–CuIII–halide species

    Article • Dalton Transactions, January 2010, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  384. Spin-state splittings of iron(II) complexes with trispyrazolyl ligands

    Article • Polyhedron, January 2010, Elsevier

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  385. Reactivity and Regioselectivity of Noble Gas Endohedral Fullerenes Ng@C60 and Ng2@C60 (Ng=He–Xe)

    Article • Chemistry - A European Journal, December 2009, Wiley

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  386. On the Regioselective Intramolecular Nucleophilic Addition of Thiols to C60

    Article • European Journal of Organic Chemistry, December 2009, Wiley

    Prof. Dr. Miquel Solà

  387. Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation

    Article • ChemPhysChem, November 2009, Wiley

    Professor Marcel Swart, Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  388. Competitive Retro-Cycloaddition Reaction in Fullerene Dimers Connected through Pyrrolidinopyrazolino Rings

    Article • The Journal of Organic Chemistry, November 2009, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  389. Dötz Benzannulation Reactions: Heteroatom and Substituent Effects in Chromium Fischer Carbene Complexes

    Article • Chemistry - A European Journal, October 2009, Wiley

    Prof. Dr. Miquel Solà

  390. Local Aromaticity of Pristine and Fluorinated Carbon Nanotubes

    Article • Journal of Nanoscience and Nanotechnology, October 2009, American Scientific Publishers

    Prof. Dr. Miquel Solà

  391. Diels−Alder Reaction between Cyclopentadiene and C60: An Analysis of the Performance of the ONIOM Method for the Study of Chemical Reactivity in Fullerenes and Nanotubes

    Article • The Journal of Physical Chemistry A, September 2009, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  392. A new all-round density functional based on spin states and SN2 barriers

    Article • The Journal of Chemical Physics, September 2009, American Institute of Physics

    Professor Marcel Swart, Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  393. Alkali Metal Complexes of Silyl-Substituted ansa -(Tris)allyl Ligands: Metal-, Co-Ligand- and Substituent-Dependent Stereochemistry

    Article • European Journal of Inorganic Chemistry, September 2009, Wiley

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  394. Regioselective Intramolecular Nucleophilic Addition of Alcohols to C60: One-Step Formation of acis-1 Bicyclic-Fused Fullerene

    Article • The Journal of Organic Chemistry, August 2009, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  395. Chemical bonding and aromaticity in metalloporphyrins,

    Article • Canadian Journal of Chemistry, July 2009, Canadian Science Publishing

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  396. Rhodium(I)-Catalysed Intramolecular [2+2+2] Cyclotrimerisations of 15-, 20- and 25-Membered Azamacrocycles: Experimental and Theoretical Mechanistic Studies

    Article • Chemistry - A European Journal, May 2009, Wiley

    Prof. Dr. Miquel Solà

  397. Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts

    Article • Journal of Computational Chemistry, April 2009, Wiley

    Prof. Dr. Miquel Solà

  398. Excess charge delocalization in organic and biological molecules: some theoretical notions

    Article • Theoretical Chemistry Accounts, March 2009, Springer Science + Business Media

    Pedro Salvador Sedano, Prof. Dr. Miquel Solà

  399. Interplay between Intramolecular Resonance-Assisted Hydrogen Bonding and Local Aromaticity. II. 1,3-Dihydroxyaryl-2-aldehydes†

    Article • The Journal of Organic Chemistry, March 2009, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  400. The role of electronic delocalization in transition metal complexes from the electron localization function and the quantum theory of atoms in molecules viewpoints

    Article • Coordination Chemistry Reviews, March 2009, Elsevier

    Prof. Dr. Miquel Solà

  401. H-Bond-Assisted Regioselective (cis-1) Intramolecular Nucleophilic Addition of the Hydroxyl Group to [60]Fullerene

    Article • The Journal of Organic Chemistry, February 2009, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  402. Structure, Bonding, and Relative Stability of the Ground and Low-Lying Electronic States of CuO2. The Role of Exact Exchange

    Article • The Journal of Physical Chemistry A, February 2009, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  403. Modeling the structure-property relationships of nanoneedles: A journey toward nanomedicine

    Article • Journal of Computational Chemistry, January 2009, Wiley

    Professor Ramon Carbó-Dorca, Prof. Dr. Miquel Solà

  404. Complete Mechanism of σ* Intramolecular Aromatic Hydroxylation through O2Activation by a Macrocyclic Dicopper(I) Complex

    Article • Journal of the American Chemical Society, December 2008, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  405. Analysis of Hückel’s [4n+ 2] Rule through Electronic Delocalization Measures†

    Article • The Journal of Physical Chemistry A, December 2008, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  406. The Diels−Alder Reaction on Endohedral Y3N@C78: The Importance of the Fullerene Strain Energy

    Article • Journal of the American Chemical Society, December 2008, American Chemical Society (ACS)

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  407. Theoretical study of the hydroxylation of phenols mediated by an end-on bound superoxo–copper(II) complex

    Article • JBIC Journal of Biological Inorganic Chemistry, November 2008, Springer Science + Business Media

    Prof. Dr. Miquel Solà

  408. Coordination of bis(tricarbonylchromium) complexes to small polycyclic aromatic hydrocarbons: Structure, relative stabilities, and bonding

    Article • Chemical Physics Letters, November 2008, Elsevier

    Prof. Dr. Miquel Solà

  409. Theoretical study of the hydroxylation of phenolates by the Cu2O2(N,N′-dimethylethylenediamine)2 2+ complex

    Article • JBIC Journal of Biological Inorganic Chemistry, October 2008, Springer Science + Business Media

    Prof. Dr. Miquel Solà

  410. Intramolecular Haptotropic Rearrangements of the Tricarbonylchromium Complex in Small Polycyclic Aromatic Hydrocarbons

    Article • Organometallics, October 2008, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  411. New Ruthenium(II) Complexes with Enantiomerically Pure Bis- and Tris(pinene)-Fused Tridentate Ligands. Synthesis, Characterization and Stereoisomeric Analysis

    Article • Inorganic Chemistry, September 2008, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  412. Coordination and Haptotropic Migration of Cr(CO)3in Polycyclic Aromatic Hydrocarbons: The Effect of the Size and the Curvature of the Substrate

    Article • The Journal of Physical Chemistry A, August 2008, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  413. Importance of the Basis Set for the Spin-State Energetics of Iron Complexes

    Article • The Journal of Physical Chemistry A, June 2008, American Chemical Society (ACS)

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  414. On the Mechanism of the Thermal Retrocycloaddition of Pyrrolidinofullerenes (Retro-Prato Reaction)

    Article • Chemistry - A European Journal, June 2008, Wiley

    Prof. Dr. Miquel Solà

  415. E2 and S N 2 Reactions of X − + CH 3 CH 2 X (X = F, Cl); an ab Initio and DFT Benchmark Study

    Article • Journal of Chemical Theory and Computation, June 2008, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  416. Mechanistic theoretical insight of Ru(II) catalysts with a meridional–facial bpea fashion competition

    Article • Chemical Physics Letters, June 2008, Elsevier

    Prof. Dr. Miquel Solà

  417. Chemical Reactivity of D3h C78 (Metallo)Fullerene: Regioselectivity Changes Induced by Sc3N Encapsulation

    Article • Journal of the American Chemical Society, April 2008, American Chemical Society (ACS)

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  418. On the performance of some aromaticity indices: A critical assessment using a test set

    Article • Journal of Computational Chemistry, February 2008, Wiley

    Prof. Dr. Miquel Solà

  419. Coordination and Haptotropic Migration of Cr(CO)3in Polycyclic Aromatic Hydrocarbons:  The Effect of the Size and the Curvature of the Substrate

    Article • The Journal of Physical Chemistry A, February 2008, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  420. Nanosized trigonal prismatic and antiprismatic CuII coordination cages based on tricarboxylate linkers

    Article • Dalton Transactions, January 2008, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  421. The hardness kernel as the basis for global and local reactivity indices

    Article • Journal of Computational Chemistry, January 2008, Wiley

    Prof. Dr. Miquel Solà

  422. Mechanistic Insights into the Chemistry of Ru(II) Complexes Containing Cl and DMSO Ligands

    Article • Inorganic Chemistry, December 2007, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  423. The proton transfer reaction in malonaldehyde derivatives: Substituent effects and quasi-aromaticity of the proton bridge

    Article • Chemical Physics, December 2007, Elsevier

    Prof. Dr. Miquel Solà

  424. Aromaticity changes along the reaction coordinate connecting the cyclobutadiene dimer to cubane and the benzene dimer to hexaprismane

    Article • Structural Chemistry, September 2007, Springer Science + Business Media

    Prof. Dr. Miquel Solà

  425. New Solids Based on B12N12Fullerenes

    Article • The Journal of Physical Chemistry C, September 2007, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  426. Properties of Aromaticity Indices Based on the One-Electron Density Matrix†

    Article • The Journal of Physical Chemistry A, July 2007, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  427. Table Salt and Other Alkali Metal Chloride Oligomers:  Structure, Stability, and Bonding

    Article • Inorganic Chemistry, June 2007, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  428. Didehydrophenanthrenes:  Structure, Singlet−Triplet Splitting, and Aromaticity

    Article • The Journal of Physical Chemistry A, June 2007, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  429. Electron delocalization and aromaticity measures within the Hückel molecular orbital method

    Article • Journal of Molecular Structure THEOCHEM, June 2007, Elsevier

    Prof. Dr. Miquel Solà

  430. Fast O2Binding at Dicopper Complexes Containing Schiff-Base Dinucleating Ligands

    Article • Inorganic Chemistry, June 2007, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  431. Theoretical Study of the Reaction Mechanisms Involved in the Thermal Intramolecular Reactions of 1,6-Fullerenynes

    Article • The Journal of Physical Chemistry A, June 2007, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  432. Aromaticity of Distorted Benzene Rings:  Exploring the Validity of Different Indicators of Aromaticity

    Article • The Journal of Physical Chemistry A, May 2007, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  433. Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods

    Article • Journal of Computational Chemistry, March 2007, Wiley

    Professor Marcel Swart, Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  434. Polycyclic Benzenoids:  Why Kinked is More Stable than Straight

    Article • The Journal of Organic Chemistry, February 2007, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  435. Electron sharing indexes at the correlated level. Application to aromaticity calculations

    Article • Faraday Discussions, January 2007, Royal Society of Chemistry

    Pedro Salvador Sedano, Prof. Dr. Miquel Solà

  436. Chapter 10 Electronic structure and reactivity of aromatic metal clusters

    Article • January 2007, Elsevier

    Professor Thomas Heine, Prof. Dr. Miquel Solà

  437. Highly polar bonds and the meaning of covalency and ionicity—structure and bonding of alkali metal hydride oligomers

    Article • Faraday Discussions, January 2007, Royal Society of Chemistry

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  438. Redox-Controlled Molecular Flipper Based on a Chiral Cu Complex

    Article • Inorganic Chemistry, January 2007, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  439. Intramolecular Ene Reaction of 1,6-Fullerenynes:  A New Synthesis of Allenes

    Article • Organic Letters, December 2006, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  440. New Ru Complexes Containing the N-Tridentate bpea and Phosphine Ligands:  Consequences of Meridional vs Facial Geometry

    Article • Inorganic Chemistry, December 2006, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  441. Local Aromaticity in Natural Nucleobases and Their Size-Expanded Benzo-Fused Derivatives

    Article • The Journal of Physical Chemistry A, November 2006, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  442. Redox-Controlled Molecular Flipper Based on a Chiral Cu Complex

    Article • Inorganic Chemistry, November 2006, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  443. Analysis of Electron Delocalization in Aromatic Systems:  Individual Molecular Orbital Contributions to Para-Delocalization Indexes (PDI)

    Article • The Journal of Physical Chemistry A, October 2006, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  444. Nucleus-independent chemical shift (NICS) profiles in a series of monocyclic planar inorganic compounds

    Article • Journal of Organometallic Chemistry, October 2006, Elsevier

    Prof. Dr. Miquel Solà

  445. Pseudo-Jahn−Teller Effect as the Origin of the Exalted Frequency of the b2uKekulé Mode in the 11B2uExcited State of Benzene

    Article • The Journal of Physical Chemistry A, October 2006, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  446. Are nucleus-independent (NICS) and 1H NMR chemical shifts good indicators of aromaticity in π-stacked polyfluorenes?

    Article • Chemical Physics Letters, September 2006, Elsevier

    Prof. Dr. Miquel Solà

  447. Erratum: “The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization” [J. Chem Phys. 122, 014109 (2005)]

    Article • The Journal of Chemical Physics, August 2006, American Institute of Physics

    Prof. Dr. Miquel Solà

  448. A Novel Exploration of the Hartree–Fock Homolytic Bond Dissociation Problem in the Hydrogen Molecule by Means of Electron Localization Measures

    Article • Journal of Chemical Education, August 2006, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  449. Electron localization function at the correlated level

    Article • The Journal of Chemical Physics, July 2006, American Institute of Physics

    Prof. Dr. Miquel Solà

  450. Covalency in Highly Polar Bonds. Structure and Bonding of Methylalkalimetal Oligomers (CH 3 M) n (M = Li−Rb; n = 1, 4)

    Article • Journal of Chemical Theory and Computation, July 2006, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  451. Gas-Phase Structures, Rotational Barriers, and Conformational Properties of Hydroxyl and Mercapto Derivatives of Cyclohexa-2,5-dienone and Cyclohexa-2,5-dienthione

    Article • The Journal of Physical Chemistry A, July 2006, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  452. Interplay between Intramolecular Resonance-Assisted Hydrogen Bonding and Aromaticity ino-Hydroxyaryl Aldehydes

    Article • The Journal of Organic Chemistry, July 2006, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  453. O2Chemistry of Dicopper Complexes with Alkyltriamine Ligands. Comparing Synergistic Effects on O2Binding

    Article • Inorganic Chemistry, July 2006, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  454. Copper(II) Hexaaza Macrocyclic Binuclear Complexes Obtained from the Reaction of Their Copper(I) Derivates and Molecular Dioxygen

    Article • Inorganic Chemistry, May 2006, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  455. Regiospecific CH Bond Activation: Reversible H/D Exchange Promoted by CuI Complexes with Triazamacrocyclic Ligands

    Article • Angewandte Chemie, April 2006, Wiley

    Prof. Dr. Miquel Solà

  456. Bonding in Methylalkalimetals (CH 3 M) n (M = Li, Na, K; n = 1, 4). Agreement and Divergences between AIM and ELF Analyses †

    Article • The Journal of Physical Chemistry, April 2006, American Chemical Society (ACS)

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  457. Aromaticity Measures from Fuzzy-Atom Bond Orders (FBO). The Aromatic Fluctuation (FLU) and the para-Delocalization (PDI) Indexes

    Article • The Journal of Physical Chemistry A, April 2006, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  458. Molecular Structure and Bonding of Copper Cluster Monocarbonyls CunCO (n= 1−9)

    Article • The Journal of Physical Chemistry, April 2006, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  459. Hydrogen–Hydrogen Bonding in Planar Biphenyl, Predicted by Atoms-In-Molecules Theory, Does Not Exist

    Article • Chemistry - A European Journal, March 2006, Wiley

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  460. A Model of the Chemical Bond Must Be Rooted in Quantum Mechanics, Provide Insight, and Possess Predictive Power

    Article • Chemistry - A European Journal, March 2006, Wiley

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  461. Atropisomeric Discrimination in New RuII Complexes Containing theC2-Symmetric Didentate Chiral Phenyl-1,2-bisoxazolinic Ligand

    Article • Chemistry - A European Journal, March 2006, Wiley

    Professor Emerita Helen Stoeckli-Evans, Prof. Dr. Miquel Solà

  462. Thermal [2+2] Intramolecular Cycloadditions of Fuller-1,6-enynes

    Article • Angewandte Chemie, February 2006, Wiley

    Prof. Dr. Miquel Solà

  463. Role of Electron Density and Magnetic Couplings on the Nucleus-Independent Chemical Shift (NICS) Profiles of [2.2]Paracyclophane and Related Species

    Article • The Journal of Organic Chemistry, February 2006, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  464. Electron Fluctuation in Pericyclic and Pseudopericyclic Reactions

    Article • ChemPhysChem, January 2006, Wiley

    Prof. Dr. Miquel Solà

  465. Structure and bonding of methyl alkali metal molecules

    Article • Journal of Molecular Modeling, January 2006, Springer Science + Business Media

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  466. A trinuclear Pt(ii) compound with short Pt–Pt–Pt contacts. An analysis of the influence of π–π stacking interactions on the strength and length of the Pt–Pt bond

    Article • Dalton Transactions, January 2006, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  467. Covalentversus ionic bonding in alkalimetal fluoride oligomers

    Article • Journal of Computational Chemistry, January 2006, Wiley

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  468. On the quality of the hardness kernel and the Fukui function to evaluate the global hardness

    Article • Journal of Computational Chemistry, January 2006, Wiley

    Prof. Dr. Miquel Solà

  469. Aromaticity Analysis of Lithium Cation/ π Complexes of Aromatic Systems

    Article • ChemPhysChem, December 2005, Wiley

    Prof. Dr. Miquel Solà

  470. Chemical bonding in transition metal carbene complexes

    Article • Journal of Organometallic Chemistry, December 2005, Elsevier

    Prof. Dr. Miquel Solà

  471. Local Aromaticity of the Lowest-Lying Singlet States of [n]Acenes (n= 6−9)

    Article • The Journal of Physical Chemistry A, December 2005, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  472. Comparison of the AIM Delocalization Index and the Mayer and Fuzzy Atom Bond Orders

    Article • The Journal of Physical Chemistry A, October 2005, American Chemical Society (ACS)

    Pedro Salvador Sedano, Prof. Dr. Miquel Solà

  473. The Breakdown of the Minimum Polarizability Principle in Vibrational Motions as an Indicator of the Most Aromatic Center

    Article • Chemistry - A European Journal, October 2005, Wiley

    Prof. Dr. Miquel Solà

  474. Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer

    Article • Journal of Chemical Sciences, September 2005, Springer Science + Business Media

    Prof. Dr. Miquel Solà

  475. Fine‐Tuning the Electronic Properties of Highly Stable Organometallic CuIII Complexes Containing Monoanionic Macrocyclic Ligands

    Article • Chemistry - A European Journal, August 2005, Wiley

    Prof. Dr. Miquel Solà

  476. An analysis of the changes in aromaticity and planarity along the reaction path of the simplest Diels–Alder reaction. Exploring the validity of different indicators of aromaticity

    Article • Journal of Molecular Structure THEOCHEM, August 2005, Elsevier

    Prof. Dr. Miquel Solà

  477. An assessment of a simple hardness kernel approximation for the calculation of the global hardness in a series of Lewis acids and bases

    Article • Journal of Molecular Structure THEOCHEM, August 2005, Elsevier

    Prof. Dr. Miquel Solà

  478. Diastereoselective Synthesis of Fulleropyrrolidines from Suitably Functionalized Chiral Cyclobutanes

    Article • The Journal of Organic Chemistry, August 2005, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  479. Introduction

    Article • Journal of Molecular Structure THEOCHEM, August 2005, Elsevier

    Prof. Dr. Miquel Solà

  480. Oxidative addition of the ethane CC bond to Pd. An ab initio benchmark and DFT validation study

    Article • Journal of Computational Chemistry, July 2005, Wiley

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  481. Theoretical Evaluation of Electron Delocalization in Aromatic Molecules by Means of Atoms in Molecules (AIM) and Electron Localization Function (ELF) Topological Approaches

    Article • Chemical Reviews, July 2005, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  482. Calculation of Franck–Condon factors including anharmonicity: Simulation of the C2H4+X̃B3u2←C2H4X̃Ag1 band in the photoelectron spectrum of ethylene

    Article • The Journal of Chemical Physics, May 2005, American Institute of Physics

    Prof. Dr. Miquel Solà

  483. Assessment of Clar's aromatic π-sextet rule by means of PDI, NICS and HOMA indicators of local aromaticity

    Article • Journal of Physical Organic Chemistry, May 2005, Wiley

    Prof. Dr. Miquel Solà

  484. Local Aromaticity of [n]Acenes, [n]Phenacenes, and [n]Helicenes (n= 1−9).

    Article • The Journal of Organic Chemistry, May 2005, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  485. Comment on the “Nature of Bonding in the Thermal Cyclization of (Z)-1,2,4,6-Heptatetraene and Its Heterosubstituted Analogues”

    Article • The Journal of Physical Chemistry, April 2005, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  486. Local Aromaticity of [n]Acenes, [n]Phenacenes, and [n]Helicenes (n= 1−9)

    Article • The Journal of Organic Chemistry, April 2005, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  487. Theoretical Study of the Highly Diastereoselective 1,3-Dipolar Cycloaddition of 1,4-Dihydropyridine-Containing Azomethine Ylides to [60]Fullerene (Prato's Reaction)

    Article • The Journal of Organic Chemistry, April 2005, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  488. Regioselective Intramolecular Pauson-Khand Reactions of C60: An Electrochemical Study and Theoretical Underpinning

    Article • Chemistry - A European Journal, February 2005, Wiley

    Prof. Dr. Miquel Solà

  489. Generalizing the Breakdown of the Maximum Hardness and Minimum Polarizabilities Principles for Nontotally Symmetric Vibrations to Non-π-Conjugated Organic Molecules

    Article • The Journal of Physical Chemistry A, February 2005, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  490. Hydrogen bonding and aromaticity in the guanine–cytosine base pair interacting with metal cations (M = Cu+, Ca2+and Cu2+)

    Article • Molecular Physics, January 2005, Taylor & Francis

    Prof. Dr. Miquel Solà

  491. Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si)

    Article • Journal of Computational Chemistry, January 2005, Wiley

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  492. Ab initio and DFT modeling of stereoselective deamination of aziridines by nitrosyl chloride

    Article • International Journal of Quantum Chemistry, January 2005, Wiley

    Prof. Dr. Miquel Solà

  493. The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization

    Article • The Journal of Chemical Physics, January 2005, American Institute of Physics

    Prof. Dr. Miquel Solà

  494. Ab initio benchmark study for the oxidative addition of CH4 to Pd: Importance of basis-set flexibility and polarization

    Article • The Journal of Chemical Physics, November 2004, American Institute of Physics

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  495. Local Aromaticity of the Six-Membered Rings in Pyracylene. A Difficult Case for the NICS Indicator of Aromaticity

    Article • The Journal of Organic Chemistry, October 2004, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  496. Relation between the Substituent Effect and Aromaticity

    Article • The Journal of Organic Chemistry, September 2004, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  497. Ground and Low-Lying States of Cu2+−H2O. A Difficult Case for Density Functional Methods

    Article • The Journal of Physical Chemistry A, July 2004, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  498. The hardness profile as a tool to detect spurious stationary points in the potential energy surface

    Article • The Journal of Chemical Physics, June 2004, American Institute of Physics

    Prof. Dr. Miquel Solà

  499. Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules

    Article • The Journal of Chemical Physics, April 2004, American Institute of Physics

    Prof. Dr. Miquel Solà

  500. Quantum Chemical Study of the Reactivity of C60HR and C60(CHR) Derivatives

    Article • The Journal of Organic Chemistry, February 2004, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  501. Discrepancy between common local aromaticity measures in a series of carbazole derivatives

    Article • Physical Chemistry Chemical Physics, January 2004, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  502. Analysis of electronic delocalization in buckminsterfullerene (C60)

    Article • International Journal of Quantum Chemistry, January 2004, Wiley

    Prof. Dr. Miquel Solà

  503. Second-order atomic Fukui indices from the electron-pair density in the framework of the atoms in molecules theory

    Article • Journal of Computational Chemistry, December 2003, Wiley

    Prof. Dr. Miquel Solà

  504. Stereodiscrimination in Phosphanylthiolato Nickel(II) Complexes

    Article • European Journal of Inorganic Chemistry, December 2003, Wiley

    Prof. Dr. Miquel Solà

  505. Relations among several nuclear and electronic density functional reactivity indexes

    Article • The Journal of Chemical Physics, November 2003, American Institute of Physics

    Prof. Dr. Miquel Solà

  506. Electron pairing analysis of the Fischer-type chromium–carbene complexes (CO)5CrC(X)R (X=H, OH, OCH3, NH2, NHCH3 and R=H, CH3, CHCH2, Ph, CCH )

    Article • Chemical Physics, October 2003, Elsevier

    Prof. Dr. Miquel Solà

  507. Evaluation of the Analogy between Exceptions to the Generalized Maximum Hardness Principle for Non-Totally-Symmetric Vibrations and the Pseudo-Jahn−Teller Effect

    Article • The Journal of Physical Chemistry A, September 2003, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  508. Dinuclear Copper(I) Complexes with Hexaaza Macrocyclic Dinucleating Ligands:  Structure and Dynamic Properties

    Article • Inorganic Chemistry, July 2003, American Chemical Society (ACS)

    Professor Emerita Helen Stoeckli-Evans, Prof. Dr. Miquel Solà

  509. An Insight into the Local Aromaticities of Polycyclic Aromatic Hydrocarbons and Fullerenes

    Article • Chemistry - A European Journal, February 2003, Wiley

    Prof. Dr. Miquel Solà

  510. On the electron-pair nature of the hydrogen bond in the framework of the atoms in molecules theory

    Article • Chemical Physics Letters, February 2003, Elsevier

    Prof. Dr. Miquel Solà

  511. The Delocalization Index as an Electronic Aromaticity Criterion: Application to a Series of Planar Polycyclic Aromatic Hydrocarbons

    Article • Chemistry - A European Journal, January 2003, Wiley

    Prof. Dr. Miquel Solà

  512. Basis set and electron correlation effects on ab initio electronic and vibrational nonlinear optical properties of conjugated organic molecules

    Article • The Journal of Chemical Physics, January 2003, American Institute of Physics

    Prof. Dr. Miquel Solà

  513. Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?

    Article • The Journal of Chemical Physics, December 2002, American Institute of Physics

    Prof. Dr. Miquel Solà

  514. Electron localization and delocalization in open-shell molecules

    Article • Journal of Computational Chemistry, November 2002, Wiley

    Prof. Dr. Miquel Solà

  515. Electron-pairing analysis from localization and delocalization indices in the framework of the atoms-in-molecules theory

    Article • Theoretical Chemistry Accounts, October 2002, Springer Science + Business Media

    Prof. Dr. Miquel Solà

  516. Molecular Structure and Bond Characterization of the Fischer-Type Chromium−Carbene Complexes (CO)5CrC(X)R (X = H, OH, OCH3, NH2, NHCH3and R = H, CH3, CHCH2, Ph, C⋮CH)

    Article • Organometallics, September 2002, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  517. The calculation of electron localization and delocalization indices at the Hartree-Fock, density functional and post-Hartree-Fock levels of theory

    Article • Theoretical Chemistry Accounts, June 2002, Springer Science + Business Media

    Prof. Dr. Miquel Solà

  518. Global Hardness Evaluation Using Simplified Models for the Hardness Kernel

    Article • The Journal of Physical Chemistry A, May 2002, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  519. New Insights in Chemical Reactivity by Means of Electron Pairing Analysis

    Article • The Journal of Physical Chemistry A, May 2002, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  520. Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties

    Article • The Journal of Chemical Physics, April 2002, American Institute of Physics

    Prof. Dr. Miquel Solà

  521. Analysis of the effect of changing the a0 parameter of the Becke3-LYP hybrid functional on the transition state geometries and energy barriers in a series of prototypical reactions

    Article • Physical Chemistry Chemical Physics, January 2002, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  522. Isolation and Characterization of Four Isomers of a C60Bisadduct with a TTF Derivative. Study of Their Radical Ions

    Article • The Journal of Organic Chemistry, January 2002, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  523. A Theoretical Study of Steric and Electronic Effects in the Rhodium-Catalyzed Carbonylation Reactions

    Article • Journal of the American Chemical Society, December 2001, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  524. Parametrization of the Becke3‐LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques

    Article • Journal of Computational Chemistry, August 2001, Wiley

    Prof. Dr. Miquel Solà

  525. On the Validity of the Maximum Hardness and Minimum Polarizability Principles for Nontotally Symmetric Vibrations

    Article • Journal of the American Chemical Society, July 2001, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  526. Effects of Solvation on the Pairing of Electrons in a Series of Simple Molecules and in the Menshutkin Reaction

    Article • The Journal of Physical Chemistry A, June 2001, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  527. New Insights in Chemical Reactivity by Means of Electron Pairing Analysis

    Article • The Journal of Physical Chemistry A, March 2001, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  528. Theoretical Study of the Proton Transfer between Water and [FeH(CO)4]- in Aqueous Solution and Relevance to the Water-Gas Shift Reaction Catalyzed by Iron Pentacarbonyl in the Condensed Phase

    Article • Organometallics, February 2001, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  529. Mechanism of the Addition Reaction of Alkyl Azides to [60]Fullerene and the Subsequent N2Extrusion to Form Monoimino-[60]fullerenes

    Article • The Journal of Organic Chemistry, January 2001, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  530. Substituent effects on the intramolecular proton transfer in the ground and lowest-lying singlet excited states of salicylaldimine

    Article • Chemical Physics, October 2000, Elsevier

    Prof. Dr. Miquel Solà

  531. Theoretical characterization of intramolecular proton transfer in the ground and the lowest-lying triplet excited states of 1-amino-3-propenal: a methodological comparison

    Article • Journal of Computational Chemistry, March 2000, Wiley

    Prof. Dr. Miquel Solà

  532. The [2+1] Cycloaddition of Singlet Oxycarbonylnitrenes to C 60

    Article • Journal of Molecular Modeling, February 2000, Springer Science + Business Media

    Prof. Dr. Miquel Solà

  533. Theoretical Studies of Some Transition-Metal-Mediated Reactions of Industrial and Synthetic Importance

    Article • Chemical Reviews, January 2000, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  534. General Discussion

    Article • Faraday Discussions, January 2000, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  535. Density functional theory study of the structures and stabilities of CuO and CuO3

    Article • International Journal of Quantum Chemistry, January 2000, Wiley

    Prof. Dr. Miquel Solà

  536. The Hammond Postulate and the Principle of Maximum Hardness in Some Intramolecular Rearrangement Reactions

    Article • The Journal of Physical Chemistry A, October 1999, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  537. Theoretical Study of Gas-Phase Reactions of Fe(CO)5 with OH- and Their Relevance for the Water Gas Shift Reaction

    Article • Organometallics, June 1999, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  538. Theoretical Evaluation of Solvent Effects on the Conformational and Tautomeric Equilibria of 2-(2‘-Hydroxyphenyl)benzimidazole and on Its Absorption and Fluorescence Spectra

    Article • The Journal of Physical Chemistry A, May 1999, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  539. Excited-State Intramolecular Proton Transfer and Rotamerism of 2-(2‘-hydroxyvinyl)benzimidazole and 2-(2‘-hydroxyphenyl)imidazole

    Article • The Journal of Physical Chemistry A, May 1999, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  540. Weighing Different Mechanistic Proposals for the Dötz Reaction:  A Density Functional Study

    Article • Journal of the American Chemical Society, January 1999, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  541. Mechanisms for the formation of epoxide and chlorine-containing products in the oxidation of ethylene by chromyl chloride: a density functional study

    Article • Canadian Journal of Chemistry, January 1999, Canadian Science Publishing

    Prof. Dr. Miquel Solà

  542. Optimizing hybrid density functionals by means of quantum molecular similarity techniques

    Article • January 1999, Elsevier

    Prof. Dr. Miquel Solà

  543. Exploring the possibility of a bimolecular reaction channel for the F2SS/FSSF rearrangement process

    Article • Journal of Molecular Structure THEOCHEM, December 1998, Elsevier

    Prof. Dr. Miquel Solà

  544. Diels−Alder Cycloadditions of 1,3-Butadiene to Polycyclic Aromatic Hydrocarbons (PAH). Quantifying the Reactivity Likeness of Bowl-Shaped PAHs to C60

    Article • The Journal of Organic Chemistry, September 1998, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  545. Intramolecular proton transfer in the ground and the two lowest-lying singlet excited states of 1-amino-3-propenal and related species

    Article • Chemical Physics, August 1998, Elsevier

    Prof. Dr. Miquel Solà

  546. Theoretical Study on the Thermodynamics of the Elimination of Formic Acid in the Last Step of the Hydrogenation of CO2 Catalyzed by Rhodium Complexes in the Gas Phase and Supercritical CO2

    Article • Organometallics, June 1998, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  547. Density Functional Study on the Preactivation Scenario of the Dötz Reaction:  Carbon Monoxide Dissociation versus Alkyne Addition as the First Reaction Step

    Article • Organometallics, March 1998, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  548. Low-lying electronic states and molecular structure of Fe2O2

    Article • Journal of the Chemical Society Faraday Transactions, January 1998, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  549. Novel mechanistic proposal for the Dötz reaction derived from a density functional study: the chromahexatriene route

    Article • Chemical Communications, January 1998, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  550. Low-lying electronic states and molecular structure of FeO2 and FeO2−

    Article • Chemical Physics Letters, August 1997, Elsevier

    Prof. Dr. Miquel Solà

  551. Preparation and characterization of pyridinium-n-carboxylate trioxochromate (VI) (n=3, 4) and pyridinium-4-carboxylic pyridine-4 carboxylate trioxochromate (VI) hemihydrate

    Article • Inorganica Chimica Acta, May 1997, Elsevier

    Prof. Dr. Miquel Solà

  552. Density Functional Study of the [2+2]- and [2+3]-Cycloaddition Mechanisms for the Osmium-Catalyzed Dihydroxylation of Olefins

    Article • Organometallics, January 1997, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  553. Analysis of the changes on the potential energy surface of Menshutkin reactions induced by external perturbations

    Article • Journal of Molecular Structure THEOCHEM, November 1996, Elsevier

    Professor Ramon Carbó-Dorca, Prof. Dr. Miquel Solà

  554. Exploring chromium (VI) dioxodihalides chemistry: Is density functional theory the most suitable tool?

    Article • The Journal of Chemical Physics, June 1996, American Institute of Physics

    Prof. Dr. Miquel Solà

  555. Theoretical Study on Acetaldehyde and Ethanol Elimination from the Hydrogenation of CH3(O)CCo(CO)3

    Article • Organometallics, May 1996, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  556. An assessment of density functional theory on evaluating activation barriers for small organic gas-phase rearrangement reactions

    Article • Journal of Molecular Structure THEOCHEM, February 1996, Elsevier

    Prof. Dr. Miquel Solà

  557. A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods

    Article • The Journal of Chemical Physics, January 1996, American Institute of Physics

    Prof. Dr. Miquel Solà

  558. The use of ab initio quantum molecular self‐similarity measures to analyze electronic charge density distributions

    Article • International Journal of Quantum Chemistry, January 1996, Wiley

    Professor Ramon Carbó-Dorca, Prof. Dr. Miquel Solà

  559. Effect of Solvation on the Charge Distribution of a Series of Anionic, Neutral, and Cationic Species. A Quantum Molecular Similarity Study

    Article • The Journal of Physical Chemistry, January 1996, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  560. Theoretical Study of Diels−Alder Cycloadditions of Butadiene to C70. An Insight into the Chemical Reactivity of C70 as Compared to C60

    Article • The Journal of Physical Chemistry, January 1996, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  561. Theoretical Study of the Regioselectivity of Successive 1,3-Butadiene Diels−Alder Cycloadditions to C60

    Article • Journal of the American Chemical Society, January 1996, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  562. Molecular Size and Pyramidalization: Two Keys for Understanding the Reactivity of Fullerenes

    Article • The Journal of Physical Chemistry, July 1995, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  563. Ab initio study of the HCO 3 ? /H2O exchange in the (NH3)3 ZnII(HCO 3 ? ) complex

    Article • Theoretica Chimica Acta, June 1995, Springer Science + Business Media

    Prof. Dr. Miquel Solà

  564. Theoretical investigation of the relative stabilities ofXSSXandX2SS isomers (X= F, Cl, H, and CH3)

    Article • Journal of Computational Chemistry, April 1995, Wiley

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  565. AM1 study of a substituent transfer by means of a Diels–Alder and retro-Diels–Alder tandem reaction

    Article • Journal of the Chemical Society Perkin Transactions 2, January 1995, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  566. Foundations and recent developments on molecular quantum similarity

    Article • January 1995, Springer Science + Business Media

    Professor Ramon Carbó-Dorca, Prof. Dr. Miquel Solà

  567. An AM1 study of the reactivity of buckminsterfullerene (C60) in a Diels-Alder model reaction

    Article • Chemical Physics Letters, December 1994, Elsevier

    Prof. Dr. Miquel Solà

  568. On the calculation of ab initio quantum molecular similarities for large systems: Fitting the electron density

    Article • Journal of Computational Chemistry, October 1994, Wiley

    Prof. Dr. Miquel Solà

  569. Ab Initio Quantum Molecular Similarity Measures on Metal-Substituted Carbonic Anhydrase (MIICA, M = Be, Mg, Mn, Co, Ni, Cu, Zn, and Cd)

    Article • Journal of Chemical Information and Modeling, September 1994, American Chemical Society (ACS)

    Professor Ramon Carbó-Dorca, Prof. Dr. Miquel Solà

  570. Use of ab Initio Quantum Molecular Similarities as an Interpretative Tool for the Study of Chemical Reactions

    Article • Journal of the American Chemical Society, June 1994, American Chemical Society (ACS)

    Professor Ramon Carbó-Dorca, Prof. Dr. Miquel Solà

  571. A quantum chemical AM1 study of a Diels–Alder and retro-Diels–Alder tandem reaction

    Article • Journal of the Chemical Society Perkin Transactions 2, January 1994, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  572. Valence‐bond calculations on ZNO and HGO using integrals computed through the semiempirical AM1 method

    Article • International Journal of Quantum Chemistry, November 1992, Wiley

    Prof. Dr. Miquel Solà

  573. Proton transfer in the water dimer catalyzed by doubly charged cations (Zn+2, Be+2, and Mg+2)

    Article • Theoretica Chimica Acta, January 1992, Springer Science + Business Media

    Prof. Dr. Miquel Solà

  574. Ab initio study of the hydration of carbon dioxide by carbonic anhydrase. A comparison between the Lipscomb and Lindskog mechanisms

    Article • Journal of the American Chemical Society, January 1992, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  575. Analysis in terms of valence-bond structures of environmental effects on the electronic structure of molecules

    Article • International Journal of Quantum Chemistry, October 1991, Wiley

    Prof. Dr. Miquel Solà

  576. Anion binding and pentacoordination in zinc(II) complexes

    Article • Inorganic Chemistry, May 1991, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  577. Analysis of solvent effects on the Menshutkin reaction

    Article • Journal of the American Chemical Society, April 1991, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  578. Ab initiostudy of substituent effect on the addition of hydrogen fluoride to fluoroethylenes

    Article • Journal of Computational Chemistry, March 1990, Wiley

    Prof. Dr. Miquel Solà

  579. Gradient optimization of polarization exponents inab initio MO calculations on H2SO ? HSOH and CH3SH ? CH2SH2

    Article • Theoretica Chimica Acta, January 1990, Springer Science + Business Media

    Prof. Dr. Miquel Solà