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  1. A tale of two topological isomers: Uptuning [Fe IV (O)(Me 4 cyclam)] 2+ for olefin epoxidation

    Article • Proceedings of the National Academy of Sciences, March 2024, Proceedings of the National Academy of Sciences

    Lawrence Que, Professor Marcel Swart

  2. Reaction of (N4Py)Fe with H2O2 and the relevance of its Fe(IV)=O species during and after H2O2 disproportionation

    Article • ChemCatChem, March 2024, Wiley

    Professor Marcel Swart

  3. Geometric control of Cu, Ni and Pd complexes in the solid state via intramolecular H-bonding interactions

    Article • Inorganica Chimica Acta, February 2024, Elsevier

    Professor Marcel Swart

  4. C–S couplings catalyzed by Ni(II) complexes of the type [(NHC)Ni(Cp)(Br)]

    Article • Journal of Catalysis, October 2023, Elsevier

    Professor Marcel Swart

  5. A benchmark study of dioxygen complexes based on coupled cluster and density functional theory

    Article • August 2023, American Chemical Society (ACS)

    Professor Marcel Swart

  6. Electronic properties and redox chemistry ofN-confused metalloporphyrins

    Article • Journal of Porphyrins and Phthalocyanines, June 2023, World Scientific Pub Co Pte Lt

    Professor Marcel Swart

  7. Reductive Coupling of Nitric Oxide by Cu(I): Stepwise Formation of Mono- and Dinitrosyl Species En Route to a Cupric Hyponitrite Intermediate

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

    Professor Marcel Swart

  8. 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

  9. Generation of Ru(iii)-hypochlorite with resemblance to the heme-dependent haloperoxidase enzyme

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

    Professor Marcel Swart

  10. A 4H+/4e– Electron-Coupled-Proton Buffer Based on a Mononuclear Cu Complex

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

    Professor Marcel Swart

  11. Synthesis of Fe III and Fe IV Cyanide Complexes Using Hypervalent Iodine Reagents as Cyano‐Transfer One‐Electron Oxidants

    Article • Angewandte Chemie International Edition, March 2022, Wiley

    Professor Marcel Swart

  12. Synthesis of Fe III and Fe IV Cyanide Complexes Using Hypervalent Iodine Reagents as Cyano‐Transfer One‐Electron Oxidants

    Article • Angewandte Chemie, March 2022, Wiley

    Professor Marcel Swart

  13. Modulation of a μ-1,2-Peroxo Dicopper(II) Intermediate by Strong Interaction with Alkali Metal Ions

    Article • Journal of the American Chemical Society, October 2021, American Chemical Society (ACS)

    Professor Marcel Swart

  14. A Pseudotetrahedral Terminal Oxoiron(IV) Complex: Mechanistic Promiscuity in C−H Bond Oxidation Reactions

    Article • Angewandte Chemie International Edition, February 2021, Wiley

    Professor Marcel Swart

  15. A Pseudotetrahedral Terminal Oxoiron(IV) Complex: Mechanistic Promiscuity in C−H Bond Oxidation Reactions

    Article • Angewandte Chemie, February 2021, Wiley

    Professor Marcel Swart

  16. A Unified Framework for Understanding Nucleophilicity and Protophilicity in the S N 2/E2 Competition

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

    Professor Marcel Swart

  17. A Unified Framework for Understanding Nucleophilicity and Protophilicity in the S N 2/E2 Competition

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

    Professor Marcel Swart

  18. Bond orders in metalloporphyrins

    Article • Theoretical Chemistry Accounts, September 2020, Springer Science + Business Media

    Professor Marcel Swart

  19. Spin-Resolved Charge Displacement Analysis as Intuitive Tool for the Evaluation of cPCET and HAT Scenarios

    Article • September 2020, American Chemical Society (ACS)

    Professor Marcel Swart

  20. Spin-Resolved Charge Displacement Analysis as Intuitive Tool for the Evaluation of cPCET and HAT Scenarios

    Article • September 2020, American Chemical Society (ACS)

    Professor Marcel Swart

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

    Article • ChemPhysChem, August 2020, Wiley

    Professor Marcel Swart

  22. Spin-Resolved Charge Displacement Analysis as Intuitive Tool for the Evaluation of cPCET and HAT Scenarios

    Article • July 2020, American Chemical Society (ACS)

    Professor Marcel Swart

  23. Stoichiometric Formation of an Oxoiron(IV) Complex by a Soluble Methane Monooxygenase Type Activation of O2 at an Iron(II)-Cyclam Center

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

    Professor Marcel Swart

  24. Sc3+-Promoted O–O Bond Cleavage of a (μ-1,2-Peroxo)diiron(III) Species Formed from an Iron(II) Precursor and O2 to Generate a Complex with an FeIV2(μ-O)2 Core

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

    Professor Marcel Swart

  25. Cover Feature: Computational NMR Spectra of o ‐Benzyne and Stable Guests and Their Hemicarceplexes (Chem. Eur. J. 12/2020)

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

    Professor Marcel Swart

  26. Computational NMR Spectra of o ‐Benzyne and Stable Guests and Their Hemicarceplexes

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

    Professor Marcel Swart

  27. Diiron(III)_project

    Article • January 2020, Institute of Chemical Research of Catalonia

    Professor Marcel Swart

  28. Sequential oxidations of phenylchalcogenides by H2O2: insights into the redox behavior of selenium via DFT analysis

    Article • New Journal of Chemistry, January 2020, Royal Society of Chemistry

    Professor Marcel Swart

  29. Spin-resolved charge displacement analysis as an intuitive tool for the evaluation of cPCET and HAT scenarios

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

    Professor Marcel Swart

  30. Density functional approximations for consistent spin and oxidation states of oxoiron complexes

    Article • International Journal of Quantum Chemistry, December 2019, Wiley

    Professor Marcel Swart

  31. Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation

    Article • Inorganic Chemistry, October 2019, American Chemical Society (ACS)

    Professor Marcel Swart

  32. Density Functional Approximations for Consistent Spin and Oxidation States of Oxoiron Complexes

    Article • July 2019, American Chemical Society (ACS)

    Professor Marcel Swart

  33. Density Functional Approximations for Consistent Spin and Oxidation States of Oxoiron Complexes

    Article • July 2019, American Chemical Society (ACS)

    Professor Marcel Swart

  34. Directed Hydroxylation of sp2 and sp3 C–H Bonds Using Stoichiometric Amounts of Cu and H2O2

    Article • Inorganic Chemistry, May 2019, American Chemical Society (ACS)

    Professor Marcel Swart

  35. Trapping of a Highly Reactive Oxoiron(IV) Complex in the Catalytic Epoxidation of Olefins by Hydrogen Peroxide

    Article • Angewandte Chemie International Edition, February 2019, Wiley

    Professor Marcel Swart

  36. Trapping of a Highly Reactive Oxoiron(IV) Complex in the Catalytic Epoxidation of Olefins by Hydrogen Peroxide

    Article • Angewandte Chemie, February 2019, Wiley

    Professor Marcel Swart

  37. The Irony of Manganocene: An Interplay between the Jahn–Teller Effect and Close-Lying Electronic and Spin States

    Article • Journal of Chemical Information and Modeling, January 2019, American Chemical Society (ACS)

    Professor Marcel Swart

  38. Four-component relativistic 31P NMR calculations for trans-platinum(ii) complexes: importance of the solvent and dynamics in spectral simulations

    Article • Dalton Transactions, January 2019, Royal Society of Chemistry

    Professor Marcel Swart

  39. Catalytic Aerobic Oxidation of Alcohols by Copper Complexes Bearing Redox-Active Ligands with Tunable H-Bonding Groups

    Article • Journal of the American Chemical Society, November 2018, American Chemical Society (ACS)

    Professor Marcel Swart

  40. H2O2 Oxidation by FeIII–OOH Intermediates and Its Effect on Catalytic Efficiency

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

    Professor Marcel Swart

  41. Nucleophilic Substitution (SN 2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent

    Article • ChemPhysChem, April 2018, Wiley

    Professor Marcel Swart

  42. Front Cover: Nucleophilic Substitution (SN 2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent (ChemPhysChem 11/2018)

    Article • ChemPhysChem, April 2018, Wiley

    Professor Marcel Swart

  43. Nucleophilic Substitution (SN 2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent

    Article • ChemPhysChem, April 2018, Wiley

    Professor Marcel Swart

  44. Understanding the Catalase-Like Activity of a Bioinspired Manganese(II) Complex with a Pentadentate NSNSN Ligand Framework. A Computational Insight into the Mechanism

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

    Professor Marcel Swart

  45. Indirect evidence for a NiIII–oxyl oxidant in the reaction of a NiII complex with peracid

    Article • Dalton Transactions, January 2018, Royal Society of Chemistry

    Professor Marcel Swart

  46. Why the Flavin Adenine Dinucleotide (FAD) Cofactor Needs To Be Covalently Linked to Complex II of the Electron-Transport Chain for the Conversion of FADH2 into FAD

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

    Professor Marcel Swart

  47. Rotating Iron and Titanium Sandwich Complexes

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

    Professor Marcel Swart

  48. Frontispiece: A Highly Reactive Oxoiron(IV) Complex Supported by a Bioinspired N3 O Macrocyclic Ligand

    Article • Angewandte Chemie International Edition, November 2017, Wiley

    Professor Marcel Swart

  49. Frontispiz: A Highly Reactive Oxoiron(IV) Complex Supported by a Bioinspired N3 O Macrocyclic Ligand

    Article • Angewandte Chemie International Edition, November 2017, Wiley

    Professor Marcel Swart

  50. A Highly Reactive Oxoiron(IV) Complex Supported by a Bioinspired N3 O Macrocyclic Ligand

    Article • Angewandte Chemie International Edition, October 2017, Wiley

    Professor Marcel Swart

  51. A Highly Reactive Oxoiron(IV) Complex Supported by a Bioinspired N3 O Macrocyclic Ligand

    Article • Angewandte Chemie International Edition, October 2017, Wiley

    Professor Marcel Swart

  52. Transient Formation and Reactivity of a High-Valent Nickel(IV) Oxido Complex

    Article • Journal of the American Chemical Society, June 2017, American Chemical Society (ACS)

    Professor Marcel Swart

  53. CoVFeFe

    Article • June 2017, Institute of Chemical Research of Catalonia

    Professor Marcel Swart

  54. Electrochemical Polymerization of Iron(III) Polypyridyl Complexes through C–C Coupling of Redox Non-innocent Phenolato Ligands

    Article • Inorganic Chemistry, January 2017, American Chemical Society (ACS)

    Professor Marcel Swart

  55. The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A–T and A–U base pairs

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

    Professor Marcel Swart

  56. The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2

    Article • Organic & Biomolecular Chemistry, January 2017, Royal Society of Chemistry

    Professor Marcel Swart

  57. Spinning around in Transition-Metal Chemistry

    Article • Accounts of Chemical Research, December 2016, American Chemical Society (ACS)

    Professor Marcel Swart

  58. Tuning the Reactivity of Terminal Nickel(III)–Oxygen Adducts for C–H Bond Activation

    Article • Journal of the American Chemical Society, November 2016, American Chemical Society (ACS)

    Professor Marcel Swart

  59. Girona Seminar Offspring: Where does the proton go?

    Article • Journal of the American Chemical Society, October 2016, American Chemical Society (ACS)

    Professor Marcel Swart

  60. Unique mononuclear MnIIcomplexes of an end-off compartmental Schiff base ligand: experimental and theoretical studies on their bio-relevant catalytic promiscuity

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

    Professor Marcel Swart, Dr Rafal Kruszynski

  61. Spin States in Biochemistry and Inorganic Chemistry

    Article • November 2015, Wiley

    Professor Marcel Swart

  62. Summary and Outlook

    Article • October 2015, Wiley

    Professor Marcel Swart

  63. General Introduction to Spin States

    Article • October 2015, Wiley

    Professor Marcel Swart

  64. Application of Density Functional and Density Functional Based Ligand Field Theory to Spin States

    Article • October 2015, Wiley

    Professor Marcel Swart

  65. Correction for Electronic Structure Investigation and Parametrization of Biologically Relevant Iron–Sulfur Clusters

    Article • Journal of Chemical Information and Computer Sciences, July 2015, American Chemical Society (ACS)

    Professor Marcel Swart

  66. Experimental and theoretical investigation of octahedral and square-planar isothiocyanato complexes of Ni(II) with acylhydrazones of 2-(diphenylphosphino)benzaldehyde

    Article • Polyhedron, March 2015, Elsevier

    Professor Marcel Swart, Iztok Turel

  67. Characterization and Reactivity of a Terminal Nickel(III)-Oxygen Adduct

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

    Professor Marcel Swart

  68. Rapid determination of polarizability exaltation in fullerene-based nanostructures

    Article • Journal of Materials Chemistry C, January 2015, Royal Society of Chemistry

    Professor Marcel Swart

  69. Understanding the Exohedral Functionalization of Endohedral Metallofullerenes Metallofullerenes

    Article • January 2015, Springer Science + Business Media

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  70. Spin state relaxation of iron complexes: The case for OPBE and S12g

    Article • Journal of the Serbian Chemical Society, January 2015, National Library of Serbia

    Professor Marcel Swart

  71. Synthesis, characterization, DFT calculation and biological activity of square-planar Ni(II) complexes with tridentate PNO ligands and monodentate pseudohalides. Part II

    Article • European Journal of Medicinal Chemistry, November 2014, Elsevier

    Iztok Turel, Professor Marcel Swart

  72. Synthesis, characterization, DFT calculations, and antimicrobial activity of Pd(II) and Co(III) complexes with the condensation derivative of 2-(diphenylphosphino)benzaldehyde and Girard’s T reagent

    Article • Journal of Coordination Chemistry, October 2014, Taylor & Francis

    Marcel Swart, Tamara Todorovic, Professor Marcel Swart, Professor Maja Gruden-Pavlovic

  73. 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

  74. Combined Experimental and Theoretical Investigation of Ligand and Anion Controlled Complex Formation with Unprecedented Structural Features and Photoluminescence Properties of Zinc(II) Complexes

    Article • Crystal Growth & Design, July 2014, American Chemical Society (ACS)

    Dr Antonio Frontera, Professor Marcel Swart

  75. ChemInform Abstract: Exploring the Potential Energy Surface of E2P4Clusters (E: Group 13 Element): The Quest for Inverse Carbon-Free Sandwiches.

    Article • ChemInform, June 2014, Wiley

    Professor Marcel Swart

  76. Cover Picture: Exploring the Potential Energy Surface of E2P4 Clusters (E=Group 13 Element): The Quest for Inverse Carbon‐Free Sandwiches (Chem. Eur. J. 16/2014)

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

    Professor Marcel Swart

  77. 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

  78. 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

  79. Electronic Structure Investigation and Parametrization of Biologically Relevant Iron–Sulfur Clusters

    Article • Journal of Chemical Information and Modeling, February 2014, American Chemical Society (ACS)

    Professor Marcel Swart

  80. Energetics of charges in organic semiconductors and at organic donor–acceptor interfaces

    Article • Journal of Materials Chemistry C, January 2014, Royal Society of Chemistry

    Professor Marcel Swart

  81. A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Professor Marcel Swart, Professor Maja Gruden-Pavlovic

  82. 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

  83. B-DNA structure and stability: the role of hydrogen bonding, π–π stacking interactions, twist-angle, and solvation

    Article • Organic & Biomolecular Chemistry, January 2014, Royal Society of Chemistry

    Professor Matthias Bickelhaupt, Professor Marcel Swart

  84. Indenyl Effect Due to Metal Slippage? Computational Exploration of Rhodium‐Catalyzed Acetylene [2+2+2] Cyclotrimerization

    Article • ChemPhysChem, November 2013, Wiley

    Professor Marcel Swart, Dr Laura Orian, Professor Matthias Bickelhaupt

  85. Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study

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

    Professor Marcel Swart

  86. 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

  87. 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

  88. A new family of hybrid density functionals

    Article • Chemical Physics Letters, August 2013, Elsevier

    Professor Marcel Swart

  89. Synthesis, characterization, DFT calculations and biological activity of derivatives of 3-acetylpyridine and the zinc(II) complex with the condensation product of 3-acetylpyridine and semicarbazide

    Article • Inorganica Chimica Acta, August 2013, Elsevier

    Professor Marcel Swart, Iztok Turel

  90. Rücktitelbild: Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Cages in Endohedral Metallofullerenes (Angew. Chem. 35/2013)

    Article • Angewandte Chemie, July 2013, Wiley

    Professor Marcel Swart

  91. Back Cover: Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Cages in Endohedral Metallofullerenes (Angew. Chem. Int. Ed. 35/2013)

    Article • Angewandte Chemie International Edition, July 2013, Wiley

    Professor Marcel Swart

  92. 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

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

    Article • Angewandte Chemie, July 2013, Wiley

    Professor Marcel Swart

  94. 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

  95. Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H−+CH4 ® CH4+H−

    Article • Molecules, July 2013, MDPI AG

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  96. Erratum: Inter- and intramolecular dispersion interactions

    Article • Journal of Computational Chemistry, July 2013, Wiley

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

  97. Editorial (Hot Topic: Nanoreactors and Molecular Prisons)

    Article • Current Organic Chemistry, June 2013, Bentham Science Publishers

    Professor Marcel Swart

  98. 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

  99. 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

  100. 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

  101. Computational study of the spin-state energies and UV-Visspectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Professor Marcel Swart, Marcel Swart

  102. Sc-O-Fe(III) not Sc-O-Fe(IV)

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

    Professor Marcel Swart

  103. Intramolecular halogen–halogen bonds?

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Professor Marcel Swart, Marcel Swart, Mikael Johansson

  104. Aromaticity in non-IPR Endohedral Metallofullerenes

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

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

  105. Self‐Assembled Tetragonal Prismatic Molecular Cage Highly Selective for Anionic π Guests

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

    Professor Marcel Swart

  106. Solvent effects on hydrogen bonds in Watson–Crick, mismatched, and modified DNA base pairs

    Article • Computational and Theoretical Chemistry, October 2012, Elsevier

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  107. Density Functional Study on UV/VIS Spectra of Copper‐Protein Active Sites: The Effect of Mutations

    Article • Chemistry & Biodiversity, September 2012, Wiley

    Professor Marcel Swart, Mikael Johansson

  108. Chemical Shifts in Nucleic Acids Studied by Density Functional Theory Calculations and Comparison with Experiment

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

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  109. Editorial [ Chameleon-Like behavior of Transition-metal Complexes ]

    Article • Current Inorganic Chemistry, August 2012, Bentham Science Publishers

    Professor Marcel Swart

  110. Cover Picture: 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 (Chem. Eur. J...

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

    Professor Marcel Swart

  111. Spin states of (bio)inorganic systems: Successes and pitfalls

    Article • International Journal of Quantum Chemistry, July 2012, Wiley

    Professor Marcel Swart

  112. 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

  113. Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field

    Article • Physical Review B, April 2012, American Physical Society (APS)

    Professor Marcel Swart, Dr Alex Domingo

  114. 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

  115. 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

  116. 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

  117. Chemical bonding in supermolecular flowers

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

    Professor Marcel Swart, Marcel Swart, Mikael Johansson, Dr Gabriel Merino

  118. 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

  119. Is the pig a good umami sensing model for humans? A comparative taste receptor study

    Article • Flavour and Fragrance Journal, April 2011, Wiley

    Professor Marcel Swart

  120. Atomic radii in molecules for use in a polarizable force field

    Article • International Journal of Quantum Chemistry, March 2011, Wiley

    Professor Marcel Swart

  121. 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

  122. 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

  123. Selectivity in DNA replication. Interplay of steric shape, hydrogen bonds, π-stacking and solvent effects

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

    Professor Marcel Swart, Marcel Swart, Professor Matthias Bickelhaupt

  124. 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

  125. 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

  126. Subtle effects control the polymerisation mechanism in α-diimine iron catalysts

    Article • Dalton Transactions, January 2011, Royal Society of Chemistry

    Professor Marcel Swart, Marcel Swart, Mikael Johansson

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

    Article • January 2011, Springer Science + Business Media

    Professor Marcel Swart

  128. The minimum polarizability principle for spin states

    Article • Journal of Computational Methods in Sciences and Engineering, December 2010, IOS Press

    Professor Marcel Swart

  129. Inter‐ and intramolecular dispersion interactions

    Article • Journal of Computational Chemistry, November 2010, Wiley

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

  130. On the ‘Atomic’ Polarizabilities in Small Sin Clusters and the Dielectric Constant of Bulk Silicon

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

    Professor Marcel Swart

  131. Magnetizabilities at Self-Interaction-Corrected Density Functional Theory Level

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

    Professor Marcel Swart, Mikael Johansson

  132. 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

  133. 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

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

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

    Professor Marcel Swart

  135. 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

  136. Accurate Description of Spin States and its Implications for Catalysis

    Article • February 2010, Wiley

    Professor Marcel Swart

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

    Article • Polyhedron, January 2010, Elsevier

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  138. 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

  139. 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

  140. Differential stabilization of adenine quartets by anions and cations

    Article • JBIC Journal of Biological Inorganic Chemistry, November 2009, Springer Science + Business Media

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  141. Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in π-stacking and hydrogen-bonding behavior

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

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  142. 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

  143. Switching between OPTX and PBE exchange functionals

    Article • Journal of Computational Methods in Sciences and Engineering, July 2009, IOS Press

    Professor Marcel Swart

  144. Chemical bonding and aromaticity in metalloporphyrins,

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

    Professor Marcel Swart, Prof. Dr. Miquel Solà

  145. A Ditopic Ion‐Pair Receptor Based on Stacked Nucleobase Quartets

    Article • Angewandte Chemie, April 2009, Wiley

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  146. A Ditopic Ion‐Pair Receptor Based on Stacked Nucleobase Quartets

    Article • Angewandte Chemie International Edition, April 2009, Wiley

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  147. Stepwise walden inversion in nucleophilic substitution at phosphorus

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  148. Rare Tautomers of 1‐Methyluracil and 1‐Methylthymine: Tuning Relative Stabilities through Coordination to PtII Complexes

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

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  149. 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

  150. Accurate Spin-State Energies for Iron Complexes

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

    Professor Marcel Swart

  151. Role of the variable active site residues in the function of thioredoxin family oxidoreductases

    Article • Journal of Computational Chemistry, September 2008, Wiley

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  152. 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

  153. 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

  154. Mechanism of Thioredoxin-Catalyzed Disulfide Reduction. Activation of the Buried Thiol and Role of the Variable Active-Site Residues

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

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  155. The Discrete Reaction Field approach for calculating solvent effects

    Article • January 2008, Springer Science + Business Media

    Professor Marcel Swart

  156. Nucleophilic Substitution at Phosphorus Centers (SN2@P)

    Article • ChemPhysChem, November 2007, Wiley

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  157. QUILD: QUantum‐regions interconnected by local descriptions

    Article • Journal of Computational Chemistry, September 2007, Wiley

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  158. π-π stacking tackled with density functional theory

    Article • Journal of Molecular Modeling, September 2007, Springer Science + Business Media

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  159. Proton Affinities in Water of Maingroup‐Element Hydrides – Effects of Hydration and Methyl Substitution

    Article • European Journal of Inorganic Chemistry, July 2007, Wiley

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  160. 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

  161. Conformational Behavior of Basic Monomeric Building Units of Glycosaminoglycans:  Isolated Systems and Solvent Effect

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

    Professor Marcel Swart, Professor Matthias Bickelhaupt, Professor Milan Remko

  162. Metal–ligand bonding in metallocenes: Differentiation between spin state, electrostatic and covalent bonding

    Article • Inorganica Chimica Acta, January 2007, Elsevier

    Professor Marcel Swart

  163. Marcel Swart, Matthias Bickelhaupt, Optimization of strong and weak coordinates, International Journal of Quantum Chemistry (2006) 106(12), 2536–2544.

    Article • International Journal of Quantum Chemistry, November 2006, Wiley

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  164. Performance of various density functionals for the hydrogen bonds in DNA base pairs

    Article • Chemical Physics Letters, August 2006, Elsevier

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  165. Nucleophilic Substitution at Phosphorus (SN2@P):  Disappearance and Reappearance of Reaction Barriers

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

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  166. Proton affinities of maingroup‐element hydrides and noble gases: Trends across the periodic table, structural effects, and DFT validation

    Article • Journal of Computational Chemistry, July 2006, Wiley

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  167. DRF90: a polarizable force field

    Article • Molecular Simulation, May 2006, Taylor & Francis

    Professor Marcel Swart

  168. Theoretical study of structure, pKa, lipophilicity, solubility, absorption, and polar surface area of some centrally acting antihypertensives

    Article • Bioorganic & Medicinal Chemistry, March 2006, Elsevier

    Professor Marcel Swart, Professor Matthias Bickelhaupt, Professor Milan Remko

  169. Optimization of strong and weak coordinates

    Article • International Journal of Quantum Chemistry, January 2006, Wiley

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  170. Circular dichroism spectrum of [Co(en)3]3+ in water: A discrete solvent reaction field study

    Article • International Journal of Quantum Chemistry, January 2006, Wiley

    Professor Marcel Swart

  171. Proton Affinities of Anionic Bases:  Trends Across the Periodic Table, Structural Effects, and DFT Validation

    Article • Journal of Chemical Theory and Computation, December 2005, American Chemical Society (ACS)

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  172. Study of Hg22+ and Complexes of NpO2+ and UO22+ in Solution. Examples of Cation—Cation Interactions

    Article • ChemInform, November 2005, Wiley

    Professor Marcel Swart

  173. Study of Hg22+ and Complexes of NpO2+ and UO22+ in Solution. Examples of Cation−Cation Interactions

    Article • Inorganic Chemistry, September 2005, American Chemical Society (ACS)

    Professor Marcel Swart

  174. Multicomponent Synthesis of 2‐Imidazolines.

    Article • ChemInform, August 2005, Wiley

    Professor Marcel Swart, Dr Robin S Bon, Professor Matthias Bickelhaupt

  175. QM/MM Study of the Role of the Solvent in the Formation of the Charge Separated Excited State in 9,9‘-Bianthryl

    Article • Journal of the American Chemical Society, July 2005, American Chemical Society (ACS)

    Professor Marcel Swart

  176. Calculation of the Redox Potential of the Protein Azurin and Some Mutants

    Article • ChemBioChem, April 2005, Wiley

    Professor Marcel Swart

  177. Multicomponent Synthesis of 2-Imidazolines

    Article • The Journal of Organic Chemistry, March 2005, American Chemical Society (ACS)

    Professor Marcel Swart, Dr Robin S Bon, Professor Matthias Bickelhaupt

  178. Electronic Ground States of Iron Porphyrin and of the First Species in the Catalytic Reaction Cycle of Cytochrome P450s

    Article • The Journal of Physical Chemistry A, March 2005, American Chemical Society (ACS)

    Professor Marcel Swart

  179. Substrate binding in the active site of cytochrome P450cam

    Article • Chemical Physics Letters, February 2005, Elsevier

    Professor Marcel Swart

  180. Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model

    Article • The Journal of Chemical Physics, December 2004, American Institute of Physics

    Professor Marcel Swart

  181. Performance of the OPBE exchange-correlation functional

    Article • Molecular Physics, December 2004, Taylor & Francis

    Professor Marcel Swart

  182. Hydrogen Bonds of RNA Are Stronger than Those of DNA, but NMR Monitors Only Presence of Methyl Substituent in Uracil/Thymine

    Article • Journal of the American Chemical Society, December 2004, American Chemical Society (ACS)

    Professor Marcel Swart, Professor Matthias Bickelhaupt

  183. Simulation of the Substrate Cavity Dynamics of Quercetinase

    Article • Journal of Molecular Biology, November 2004, Elsevier

    Professor Marcel Swart

  184. Validation of Exchange−Correlation Functionals for Spin States of Iron Complexes

    Article • The Journal of Physical Chemistry A, May 2004, American Chemical Society (ACS)

    Professor Marcel Swart

  185. Active site modeling in copper azurin molecular dynamics simulations

    Article • Journal of Molecular Modeling, February 2004, Springer Science + Business Media

    Professor Marcel Swart

  186. Accuracy of geometries: influence of basis set, exchange?correlation potential, inclusion of core electrons, and relativistic corrections

    Article • Theoretical Chemistry Accounts, February 2004, Springer Science + Business Media

    Professor Marcel Swart

  187. Accuracy of geometries: influence of basis set, exchange?correlation potential, inclusion of core electrons, and relativistic corrections

    Article • Theoretical Chemistry Accounts, August 2003, Springer Science + Business Media

    Professor Marcel Swart

  188. Article • Structural Chemistry, January 2003, Springer Science + Business Media

    Professor Marcel Swart

  189. Theoretical and experimental studies of the opto-electronic properties of positively charged oligo(phenylene vinylene)s: Effects of chain length and alkoxy substitution

    Article • The Journal of Chemical Physics, December 2002, American Institute of Physics

    Professor Marcel Swart

  190. AddRemove: A new link model for use in QM/MM studies

    Article • International Journal of Quantum Chemistry, November 2002, Wiley

    Professor Marcel Swart

  191. Polarizabilities in the condensed phase and the local fields problem: A direct reaction field formulation

    Article • The Journal of Chemical Physics, November 2002, American Institute of Physics

    Professor Marcel Swart

  192. Medium perturbations on the molecular polarizability calculated within a localized dipole interaction model

    Article • The Journal of Chemical Physics, August 2002, American Institute of Physics

    Professor Marcel Swart

  193. Collision effects in the nonlinear Raman response of liquid carbon disulfide

    Article • The Journal of Chemical Physics, February 2002, American Institute of Physics

    Professor Marcel Swart

  194. Solvent Induced Charge Separation in the Excited States of Symmetrical Ethylene:  A Direct Reaction Field Study

    Article • The Journal of Physical Chemistry A, March 2001, American Chemical Society (ACS)

    Professor Marcel Swart

  195. A charge analysis derived from an atomic multipole expansion

    Article • Journal of Computational Chemistry, January 2000, Wiley

    Professor Marcel Swart

  196. Some applications of the direct reaction field approach

    Article • Journal of Molecular Structure THEOCHEM, May 1999, Elsevier

    Professor Marcel Swart

  197. Iodine-benzene charge-transfer complex: Potential energy surface and transition probabilities studied at several levels of theory

    Article • International Journal of Quantum Chemistry, January 1999, Wiley

    Professor Marcel Swart

  198. Quantum Mechanical-Molecular Mechanical Calculations of (Hyper-)Polarizabilities with the Direct Reaction Field Approach

    Article • December 1998, American Chemical Society (ACS)

    Professor Marcel Swart

  199. Molecular and Atomic Polarizabilities:  Thole's Model Revisited

    Article • The Journal of Physical Chemistry A, March 1998, American Chemical Society (ACS)

    Professor Marcel Swart

  200. Mean polarizabilities of organic molecules. A comparison of Restricted Hartree Fock, Density Functional Theory and Direct Reaction Field results

    Article • Journal of Molecular Structure THEOCHEM, January 1998, Elsevier

    Professor Marcel Swart

  201. Thole's interacting polarizability model in computational chemistry practice

    Article • Journal of Electron Spectroscopy and Related Phenomena, August 1997, Elsevier

    Professor Marcel Swart