All Stories

  1. 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

  2. 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

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

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

    Prof. Dr. Miquel Solà

  4. 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

  5. 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

  6. 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

  7. 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

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

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

    Prof. Dr. Miquel Solà

  9. Special Collection: Computational Chemistry

    Article • ChemistryOpen, July 2019, Wiley

    Prof. Dr. Miquel Solà

  10. Nine questions on energy decomposition analysis

    Article • Journal of Computational Chemistry, June 2019, Wiley

    Prof. Dr. Miquel Solà

  11. 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

  12. 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

  13. 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

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

    Article • Angewandte Chemie, May 2019, Wiley

    Prof. Dr. Miquel Solà

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

    Article • Angewandte Chemie International Edition, May 2019, Wiley

    Prof. Dr. Miquel Solà

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

    Article • ChemPlusChem, April 2019, Wiley

    Prof. Dr. Miquel Solà

  17. All-Fullerene Electron Donor-Acceptor Conjugates

    Article • Angewandte Chemie International Edition, March 2019, Wiley

    Prof. Dr. Miquel Solà

  18. All‐Fullerene Electron Donor–Acceptor Conjugates

    Article • Angewandte Chemie, March 2019, Wiley

    Prof. Dr. Miquel Solà

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

    Article • ChemistryOpen, March 2019, Wiley

    Prof. Dr. Miquel Solà

  20. The Coulomb Hole of the Ne Atom

    Article • ChemistryOpen, February 2019, Wiley

    Prof. Dr. Miquel Solà

  21. 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

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

    Article • ChemistryOpen, February 2019, Wiley

    Prof. Dr. Miquel Solà

  23. Peculiar Photoinduced Electron Transfer in Porphyrin-Fullerene Akamptisomers

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

    Prof. Dr. Miquel Solà

  24. 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

  25. 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

  26. 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

  27. Open-shell jellium aromaticity in metal clusters

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

    Prof. Dr. Miquel Solà

  28. 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

  29. 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

  30. Stereocontrolled Photoinduced Electron Transfer in Metal-Fullerene Hybrids

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

    Prof. Dr. Miquel Solà

  31. 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

  32. 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

  33. 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

  34. 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

  35. 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

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

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

    Prof. Dr. Miquel Solà

  37. 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

  38. Reliable charge assessment on encapsulated fragment for endohedral systems

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

    Prof. Dr. Miquel Solà

  39. 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

  40. Electron-Pair Distribution in Chemical Bond Formation

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

    Prof. Dr. Miquel Solà

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

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

    Prof. Dr. Miquel Solà

  42. Influence of the charge on the reactivity of azafullerenes

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

    Prof. Dr. Miquel Solà

  43. 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

  44. 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

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

    Article • Nanoscale, January 2018, Royal Society of Chemistry

    Prof. Dr. Miquel Solà

  46. 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

  47. 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

  48. 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

  49. 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

  50. 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

  51. 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

  52. Understanding the Reactivity of Ion-Encapsulated Fullerenes

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

    Dr Israel Fernandez, Prof. Dr. Miquel Solà

  53. 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

  54. 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

  55. 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

  56. 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

  57. 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

  58. Why Aromaticity Is a Suspicious Concept? Why?

    Article • Frontiers in Chemistry, March 2017, Frontiers

    Prof. Dr. Miquel Solà

  59. 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

  60. 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

  61. 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

  62. 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

  63. 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

  64. 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

  65. 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

  66. 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

  67. 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

  68. 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

  69. 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

  70. 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

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

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

    Prof. Dr. Miquel Solà

  72. 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

  73. 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

  74. 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

  75. 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

  76. 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

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

    Article • ChemistryOpen, February 2016, Wiley

    Prof. Dr. Miquel Solà

  78. Structural Preferences in Phosphanylthiolato Platinum(II) Complexes

    Article • ChemistryOpen, February 2016, Wiley

    Prof. Dr. Miquel Solà

  79. 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

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

    Article • Angewandte Chemie International Edition, January 2016, Wiley

    Prof. Dr. Miquel Solà

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

    Article • Angewandte Chemie, January 2016, Wiley

    Prof. Dr. Miquel Solà

  82. (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

  83. 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

  84. 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

  85. 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

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

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

    Prof. Dr. Miquel Solà

  87. 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

  88. Rules of Aromaticity

    Article • January 2016, Springer Science + Business Media

    Prof. Dr. Miquel Solà

  89. Bonding description of the Harpoon mechanism

    Article • Molecular Physics, December 2015, Taylor & Francis

    Prof. Dr. Miquel Solà

  90. 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

  91. 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

  92. 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

  93. 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

  94. Structural Preferences in Phosphanylthiolato Platinum(II) Complexes

    Article • ChemistryOpen, July 2015, Wiley

    Prof. Dr. Miquel Solà

  95. 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

  96. 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

  97. 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

  98. 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

  99. 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

  100. 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

  101. 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

  102. 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

  103. 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

  104. 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

  105. On the existence and characterization of molecular electrides

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

    Prof. Dr. Miquel Solà

  106. Understanding the Exohedral Functionalization of Endohedral Metallofullerenes Metallofullerenes

    Article • January 2015, Springer Science + Business Media

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  107. Quantifying aromaticity with electron delocalisation measures

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

    Prof. Dr. Miquel Solà

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

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

    Prof. Dr. Miquel Solà

  109. 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

  110. 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

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

    Article • Angewandte Chemie International Edition, September 2014, Wiley

    Prof. Dr. Miquel Solà

  112. 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

  113. Electroactive polymers for the detection of morphine

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

    Prof. Dr. Miquel Solà

  114. 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

  115. 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

  116. 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

  117. 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

  118. 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

  119. 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

  120. 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

  121. 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

  122. 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

  123. 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

  124. Analysis of the Relative Stabilities of Ortho, Meta, and Para MClY(XC4H4)(PH3)2 Heterometallabenzenes (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

  125. 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

  126. 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

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

    Article • Angewandte Chemie International Edition, July 2013, Wiley

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  128. Erratum: Inter- and intramolecular dispersion interactions

    Article • Journal of Computational Chemistry, July 2013, Wiley

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

  129. 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

  130. 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

  131. 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

  132. 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

  133. 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

  134. 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

  135. 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

  136. 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

  137. 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

  138. 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

  139. Aromaticity in non-IPR Endohedral Metallofullerenes

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

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

  140. 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

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

    Article • Frontiers in Chemistry, January 2013, Frontiers

    Prof. Dr. Miquel Solà

  142. 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

  143. 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

  144. Metalloaromaticity

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

    Prof. Dr. Miquel Solà

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

    Article • Computational and Theoretical Chemistry, September 2012, Elsevier

    Prof. Dr. Miquel Solà

  146. 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

  147. 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

  148. 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

  149. 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

  150. 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

  151. 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

  152. Properties of poly(3-halidethiophene)s

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

    Prof. Dr. Miquel Solà

  153. 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

  154. 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

  155. 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

  156. 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

  157. 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

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

    Article • Journal of Organometallic Chemistry, December 2011, Elsevier

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  159. 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

  160. 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

  161. 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

  162. 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

  163. 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

  164. 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

  165. 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

  166. 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

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

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

    Prof. Dr. Miquel Solà

  168. 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

  169. 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

  170. 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

  171. 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

  172. 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

  173. 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

  174. 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

  175. 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

  176. 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

  177. 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

  178. 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

  179. 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

  180. Inter‐ and intramolecular dispersion interactions

    Article • Journal of Computational Chemistry, November 2010, Wiley

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

  181. 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

  182. 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

  183. 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

  184. 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

  185. 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

  186. 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

  187. 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

  188. 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

  189. 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

  190. 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

  191. 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

  192. 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

  193. 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

  194. 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

  195. 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

  196. 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

  197. 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

  198. 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

  199. 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

  200. 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

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

    Article • Polyhedron, January 2010, Elsevier

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  202. 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

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

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

    Prof. Dr. Miquel Solà

  204. 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

  205. 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

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

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

    Prof. Dr. Miquel Solà

  207. Local Aromaticity of Pristine and Fluorinated Carbon Nanotubes

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

    Prof. Dr. Miquel Solà

  208. 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

  209. 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

  210. 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

  211. 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

  212. Chemical bonding and aromaticity in metalloporphyrins,

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

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  213. 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

  214. 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

  215. 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

  216. 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

  217. 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

  218. 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

  219. 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

  220. 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

  221. 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

  222. 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

  223. 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

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

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

    Prof. Dr. Miquel Solà

  225. 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

  226. 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

  227. 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

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

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

    Prof. Dr. Miquel Solà

  229. 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

  230. 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

  231. 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

  232. 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

  233. 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

  234. 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

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

    Article • Journal of Computational Chemistry, January 2008, Wiley

    Prof. Dr. Miquel Solà

  236. 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

  237. 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

  238. 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

  239. New Solids Based on B12N12Fullerenes

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

    Prof. Dr. Miquel Solà

  240. 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

  241. 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

  242. 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

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

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

    Prof. Dr. Miquel Solà

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

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

    Prof. Dr. Miquel Solà

  245. 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

  246. 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

  247. 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

  248. 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

  249. 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

  250. 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

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

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

    Prof. Dr. Miquel Solà

  252. 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

  253. 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

  254. 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

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

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

    Prof. Dr. Miquel Solà

  256. 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

  257. 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

  258. 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

  259. 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

  260. 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

  261. Electron localization function at the correlated level

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

    Prof. Dr. Miquel Solà

  262. 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

  263. 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

  264. 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

  265. 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

  266. 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

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

    Article • Angewandte Chemie International Edition, April 2006, Wiley

    Prof. Dr. Miquel Solà

  268. 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

  269. 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

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

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

    Prof. Dr. Miquel Solà

  271. 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

  272. 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

  273. 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

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

    Article • Angewandte Chemie International Edition, February 2006, Wiley

    Prof. Dr. Miquel Solà

  275. 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

  276. Electron Fluctuation in Pericyclic and Pseudopericyclic Reactions

    Article • ChemPhysChem, January 2006, Wiley

    Prof. Dr. Miquel Solà

  277. 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

  278. 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

  279. Covalentversus ionic bonding in alkalimetal fluoride oligomers

    Article • Journal of Computational Chemistry, January 2006, Wiley

    Professor Matthias Bickelhaupt, Prof. Dr. Miquel Solà

  280. 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

  281. Aromaticity Analysis of Lithium Cation/ π Complexes of Aromatic Systems

    Article • ChemPhysChem, December 2005, Wiley

    Prof. Dr. Miquel Solà

  282. Chemical bonding in transition metal carbene complexes

    Article • Journal of Organometallic Chemistry, December 2005, Elsevier

    Prof. Dr. Miquel Solà

  283. 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

  284. 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

  285. 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

  286. 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

  287. 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

  288. 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

  289. Introduction

    Article • Journal of Molecular Structure THEOCHEM, August 2005, Elsevier

    Prof. Dr. Miquel Solà

  290. 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

  291. 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

  292. 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

  293. 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

  294. 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 B, April 2005, American Chemical Society (ACS)

    Prof. Dr. Miquel Solà

  295. 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

  296. 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

  297. 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

  298. 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

  299. 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

  300. 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

  301. 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

  302. 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

  303. 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

  304. 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

  305. 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

  306. 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

  307. 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

  308. 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

  309. Analysis of electronic delocalization in buckminsterfullerene (C60)

    Article • International Journal of Quantum Chemistry, January 2004, Wiley

    Prof. Dr. Miquel Solà

  310. 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

  311. Stereodiscrimination in Phosphanylthiolato Nickel(II) Complexes

    Article • European Journal of Inorganic Chemistry, December 2003, Wiley

    Prof. Dr. Miquel Solà

  312. 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

  313. 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

  314. 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

  315. 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

  316. 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

  317. 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

  318. 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

  319. Electron localization and delocalization in open-shell molecules

    Article • Journal of Computational Chemistry, November 2002, Wiley

    Prof. Dr. Miquel Solà

  320. 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

  321. 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

  322. 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

  323. 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

  324. 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

  325. 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

  326. 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

  327. 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

  328. 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

  329. 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

  330. 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

  331. 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