Professor Marcel Swart
ICREA & Universitat de Girona
Professor, Chemistry
Spain
My co-authors include
Professor Matthias Bickelhaupt
Dr Robin S Bon
Dr Alex Domingo
Find me at
My Publications
A Highly Reactive Oxoiron(IV) Complex Supported by a Bioinspired N3 O Macrocyclic Ligand
Angewandte Chemie International Edition
October 2017
Transient Formation and Reactivity of a High-Valent Nickel(IV) Oxido Complex
Journal of the American Chemical Society
June 2017
Sc3+-Promoted O–O Bond Cleavage of a (μ-1,2-Peroxo)diiron(III) Species Formed from an I...
Journal of the American Chemical Society
February 2020
Spin-resolved charge displacement analysis as an intuitive tool for the evaluation of c...
Chemical Communications
January 2020
Catalytic Aerobic Oxidation of Alcohols by Copper Complexes Bearing Redox-Active Ligand...
Journal of the American Chemical Society
November 2018
H2O2 Oxidation by FeIII–OOH Intermediates and Its Effect on Catalytic Efficiency
ACS Catalysis
September 2018
Spinning around in Transition-Metal Chemistry
Accounts of Chemical Research
December 2016
This account describes an overview of spin-state consistent density functional approximations. It focuses on both the electronic ground state and implications for reactivity.
A Unified Framework for Understanding Nucleophilicity and Protophilicity in the S ...
Chemistry - A European Journal
October 2020
A Unified Framework for Understanding Nucleophilicity and Protophilicity in the S ...
Chemistry - A European Journal
October 2020
Bond orders in metalloporphyrins
Theoretical Chemistry Accounts
September 2020
Spin-Resolved Charge Displacement Analysis as Intuitive Tool for the Evaluation of cPCE...
September 2020
Spin-Resolved Charge Displacement Analysis as Intuitive Tool for the Evaluation of cPCE...
September 2020
Effect of Alkali Metal Cations on Length and Strength of Hydrogen Bonds in DNA Base Pairs
ChemPhysChem
August 2020
Spin-Resolved Charge Displacement Analysis as Intuitive Tool for the Evaluation of cPCE...
July 2020
Stoichiometric Formation of an Oxoiron(IV) Complex by a Soluble Methane Monooxygenase T...
Journal of the American Chemical Society
March 2020
Cover Feature: Computational NMR Spectra of o ‐Benzyne and Stab...
Chemistry - A European Journal
January 2020
Computational NMR Spectra of o ‐Benzyne and Stable Guests and T...
Chemistry - A European Journal
January 2020
Sequential oxidations of phenylchalcogenides by H2O2: insights into the redox behavior ...
New Journal of Chemistry
January 2020
Density functional approximations for consistent spin and oxidation states of oxoiron c...
International Journal of Quantum Chemistry
December 2019
Lewis versus Brønsted Acid Activation of a Mn(IV) Catalyst for Alkene Oxidation
Inorganic Chemistry
October 2019
Density Functional Approximations for Consistent Spin and Oxidation States of Oxoiron C...
July 2019
Density Functional Approximations for Consistent Spin and Oxidation States of Oxoiron C...
July 2019
Directed Hydroxylation of sp2 and sp3 C–H Bonds Using Stoichiometric Amounts of Cu and ...
Inorganic Chemistry
May 2019
Trapping of a Highly Reactive Oxoiron(IV) Complex in the Catalytic Epoxidation of Olefi...
Angewandte Chemie International Edition
February 2019
Trapping of a Highly Reactive Oxoiron(IV) Complex in the Catalytic Epoxidation of Olefi...
Angewandte Chemie
February 2019
The Irony of Manganocene: An Interplay between the Jahn–Teller Effect and Close-Lying E...
Journal of Chemical Information and Modeling
January 2019
Four-component relativistic 31P NMR calculations for trans-platinum(ii) complexes: impo...
Dalton Transactions
January 2019
Nucleophilic Substitution (SN 2): Dependence on Nucleophile, Leaving Group, Central Ato...
ChemPhysChem
April 2018
Front Cover: Nucleophilic Substitution (SN 2): Dependence on Nucleophile, Leaving Group...
ChemPhysChem
April 2018
Nucleophilic Substitution (SN 2): Dependence on Nucleophile, Leaving Group, Central Ato...
ChemPhysChem
April 2018
Understanding the Catalase-Like Activity of a Bioinspired Manganese(II) Complex with a ...
ACS Catalysis
February 2018
Indirect evidence for a NiIII–oxyl oxidant in the reaction of a NiII complex with peracid
Dalton Transactions
January 2018
Why the Flavin Adenine Dinucleotide (FAD) Cofactor Needs To Be Covalently Linked to Com...
Chemistry - A European Journal
December 2017
Rotating Iron and Titanium Sandwich Complexes
Chemistry - A European Journal
December 2017
Frontispiece: A Highly Reactive Oxoiron(IV) Complex Supported by a Bioinspired N3 O Mac...
Angewandte Chemie International Edition
November 2017
Frontispiz: A Highly Reactive Oxoiron(IV) Complex Supported by a Bioinspired N3 O Macro...
Angewandte Chemie International Edition
November 2017
A Highly Reactive Oxoiron(IV) Complex Supported by a Bioinspired N3 O Macrocyclic Ligand
Angewandte Chemie International Edition
October 2017
CoVFeFe
June 2017
Electrochemical Polymerization of Iron(III) Polypyridyl Complexes through C–C Coupling ...
Inorganic Chemistry
January 2017
The influence of substituents and the environment on the NMR shielding constants of sup...
Physical Chemistry Chemical Physics
January 2017
The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage...
Organic & Biomolecular Chemistry
January 2017
Tuning the Reactivity of Terminal Nickel(III)–Oxygen Adducts for C–H Bond Activation
Journal of the American Chemical Society
November 2016
Girona Seminar Offspring: Where does the proton go?
Journal of the American Chemical Society
October 2016
Unique mononuclear MnIIcomplexes of an end-off compartmental Schiff base ligand: experi...
Dalton Transactions
January 2016
Spin States in Biochemistry and Inorganic Chemistry
November 2015
Summary and Outlook
October 2015
General Introduction to Spin States
October 2015
Application of Density Functional and Density Functional Based Ligand Field Theory to S...
October 2015
Correction for Electronic Structure Investigation and Parametrization of Biologically R...
Journal of Chemical Information and Computer Sciences
July 2015
Experimental and theoretical investigation of octahedral and square-planar isothiocyana...
Polyhedron
March 2015
Characterization and Reactivity of a Terminal Nickel(III)-Oxygen Adduct
Chemistry - A European Journal
January 2015
Rapid determination of polarizability exaltation in fullerene-based nanostructures
Journal of Materials Chemistry C
January 2015
Understanding the Exohedral Functionalization of Endohedral Metallofullerenes Metallofu...
January 2015
Spin state relaxation of iron complexes: The case for OPBE and S12g
Journal of the Serbian Chemical Society
January 2015
Synthesis, characterization, DFT calculation and biological activity of square-planar N...
European Journal of Medicinal Chemistry
November 2014
Synthesis, characterization, DFT calculations, and antimicrobial activity of Pd(II) and...
Journal of Coordination Chemistry
October 2014
Reaction Mechanisms for the Formation of Mono- And Dipropylene Glycol from the Propylen...
The Journal of Physical Chemistry C
September 2014
Combined Experimental and Theoretical Investigation of Ligand and Anion Controlled Comp...
Crystal Growth & Design
August 2014
ChemInform Abstract: Exploring the Potential Energy Surface of E2P4Clusters (E: Group 1...
ChemInform
June 2014
Cover Picture: Exploring the Potential Energy Surface of E2P4Clusters (E=Group 13 Eleme...
Chemistry - A European Journal
April 2014
Exploring the Potential Energy Surface of E2P4Clusters (E=Group 13 Element): The Quest ...
Chemistry - A European Journal
April 2014
Exploring the Potential Energy Surface of E2P4Clusters (E=Group 13 Element): The Quest ...
Chemistry - A European Journal
April 2014
Electronic Structure Investigation and Parametrization of Biologically Relevant Iron–Su...
Journal of Chemical Information and Computer Sciences
February 2014
Energetics of charges in organic semiconductors and at organic donor–acceptor interfaces
Journal of Materials Chemistry C
January 2014
A density functional study of the spin state energetics of polypyrazolylborato complexe...
Physical Chemistry Chemical Physics
January 2014
The role of aromaticity in determining the molecular structure and reactivity of (endoh...
Chemical Society Reviews
January 2014
B-DNA structure and stability: the role of hydrogen bonding, π–π stacking interactions,...
Organic & Biomolecular Chemistry
January 2014
Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diace...
Inorganic Chemistry
December 2013
Indenyl Effect Due to Metal Slippage? Computational Exploration of Rhodium-Catalyzed Ac...
ChemPhysChem
November 2013
Unraveling the Origin of the Relative Stabilities of Group 14 M 2 N 2 2+ (M, N = C, Si...
The Journal of Physical Chemistry A
October 2013
A Complete Guide on the Influence of Metal Clusters in the Diels-Alder Regioselectivity...
Chemistry - A European Journal
September 2013
A new family of hybrid density functionals
Chemical Physics Letters
August 2013
Synthesis, characterization, DFT calculations and biological activity of derivatives of...
Inorganica Chimica Acta
August 2013
Rücktitelbild: Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting...
Angewandte Chemie
July 2013
Back Cover: Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Ca...
Angewandte Chemie International Edition
July 2013
Corrigendum: Diels-Alder and Retro-Diels-Alder Cycloadditions of (1,2,3,4,5-Pentamethyl...
Chemistry - A European Journal
July 2013
Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Cages in Endoh...
Angewandte Chemie
July 2013
Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Cages in Endoh...
Angewandte Chemie International Edition
July 2013
Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H−+CH4 ...
Molecules
July 2013
Erratum: Inter- and intramolecular dispersion interactions
Journal of Computational Chemistry
July 2013
Editorial (Hot Topic: Nanoreactors and Molecular Prisons)
Current Organic Chemistry
June 2013
Nuclear magnetic resonance shieldings of water clusters: is it possible to reach the co...
Molecular Physics
May 2013
Diels-Alder and Retro-Diels-Alder Cycloadditions of (1,2,3,4,5-Pentamethyl)cyclopentadi...
Chemistry - A European Journal
February 2013
Electrochemical control of the regioselectivity in the exohedral functionalization of C...
Chemical Communications
January 2013
Computational study of the spin-state energies and UV-Visspectra of bis(1,4,7-triazacyc...
Physical Chemistry Chemical Physics
January 2013
Sc-O-Fe(III) not Sc-O-Fe(IV)
Chemical Communications
January 2013
Intramolecular halogen–halogen bonds?
Physical Chemistry Chemical Physics
January 2013
Aromaticity in non-IPR Endohedral Metallofullerenes
Chemical Communications
January 2013
Self-Assembled Tetragonal Prismatic Molecular Cage Highly Selective for Anionic π Guests
Chemistry - A European Journal
December 2012
Solvent effects on hydrogen bonds in Watson–Crick, mismatched, and modified DNA base pairs
Computational and Theoretical Chemistry
October 2012
Density Functional Study on UV/VIS Spectra of Copper-Protein Active Sites: The Effect o...
Chemistry & Biodiversity
September 2012
Chemical Shifts in Nucleic Acids Studied by Density Functional Theory Calculations and ...
Chemistry - A European Journal
August 2012
Editorial [ Chameleon-Like behavior of Transition-metal Complexes ]
Current Inorganic Chemistry
August 2012
Cover Picture: Full Exploration of the Diels-Alder Cycloaddition on Metallofullerenes M...
Chemistry - A European Journal
July 2012
Spin states of (bio)inorganic systems: Successes and pitfalls
International Journal of Quantum Chemistry
July 2012
Full Exploration of the Diels-Alder Cycloaddition on Metallofullerenes M3N@C80 (M=Sc, L...
Chemistry - A European Journal
June 2012
The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Reg...
Journal of Chemical Theory and Computation
May 2012
Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cl...
Physical Review B
April 2012
The Exohedral Diels-Alder Reactivity of the Titanium Carbide Endohedral Metallofulleren...
Chemistry - A European Journal
April 2012
Product formation in the Prato reaction on Sc3N@D5h-C80: preference for [5,6]-bonds, an...
Chemical Communications
January 2012
Chemical bonding in supermolecular flowers
Physical Chemistry Chemical Physics
January 2012
A new DFT functional based on spin-states and SN2 barriers
January 2012
Is the pig a good umami sensing model for humans? A comparative taste receptor study
Flavour and Fragrance Journal
April 2011
Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes
The Journal of Physical Chemistry A
April 2011
Atomic radii in molecules for use in a polarizable force field
International Journal of Quantum Chemistry
March 2011
Nuclear Shieldings with the SSB-D Functional
The Journal of Physical Chemistry A
February 2011
Selectivity in DNA replication. Interplay of steric shape, hydrogen bonds, π-stacking a...
Chemical Communications
January 2011
A multi-scale approach to spin crossover in Fe(ii) compounds
Physical Chemistry Chemical Physics
January 2011
The reactivity of endohedral fullerenes. What can be learnt from computational studies?
Physical Chemistry Chemical Physics
January 2011
Subtle effects control the polymerisation mechanism in α-diimine iron catalysts
Dalton Transactions
January 2011
The Chemical Reactivity of Fullerenes and Endohedral Fullerenes: A Theoretical Perspective
January 2011
The minimum polarizability principle for spin states
Journal of Computational Methods in Sciences and Engineering
December 2010
On the ‘Atomic’ Polarizabilities in Small SinClusters and the Dielectric Constant of Bu...
The Journal of Physical Chemistry C
December 2010
Magnetizabilities at Self-Interaction-Corrected Density Functional Theory Level
Journal of Chemical Theory and Computation
November 2010
Inter- and intramolecular dispersion interactions
Journal of Computational Chemistry
November 2010
Density Functional Calculations of E2 and S N 2 Reactions: Effects of the Choice of Me...
Journal of Chemical Theory and Computation
October 2010
Spin-State-Corrected Gaussian-Type Orbital Basis Sets
The Journal of Physical Chemistry A
July 2010
Accurate Description of Spin States and its Implications for Catalysis
June 2010
Reactivity and Regioselectivity of Noble Gas Endohedral Fullerenes Ng@C60 and Ng2@C60 (...
Chemistry - A European Journal
March 2010
On the Mechanism of Action of Fullerene Derivatives in Superoxide Dismutation
Chemistry - A European Journal
March 2010
Spin-state splittings of iron(II) complexes with trispyrazolyl ligands
Polyhedron
January 2010
Reactivity and Regioselectivity of Noble Gas Endohedral Fullerenes Ng@C60and Ng2@C60(Ng...
Chemistry - A European Journal
December 2009
Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microso...
ChemPhysChem
December 2009
Differential stabilization of adenine quartets by anions and cations
JBIC Journal of Biological Inorganic Chemistry
November 2009
Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on ...
Theoretical Chemistry Accounts
September 2009
Switching between OPTX and PBE exchange functionals
Journal of Computational Methods in Sciences and Engineering
July 2009
Chemical bonding and aromaticity in metalloporphyrins 1 , 2
Canadian Journal of Chemistry
July 2009
A Ditopic Ion-Pair Receptor Based on Stacked Nucleobase Quartets
Angewandte Chemie
April 2009
A Ditopic Ion-Pair Receptor Based on Stacked Nucleobase Quartets
Angewandte Chemie International Edition
April 2009
Role of the variable active site residues in the function of thioredoxin family oxidore...
Journal of Computational Chemistry
April 2009
The Diels−Alder Reaction on Endohedral Y3N@C78: The Importance of the Fullerene Strain ...
Journal of the American Chemical Society
January 2009
Stepwise walden inversion in nucleophilic substitution at phosphorus
Physical Chemistry Chemical Physics
January 2009
A new all-round density functional based on spin states and S[sub N]2 barriers
The Journal of Chemical Physics
January 2009
Rare Tautomers of 1-Methyluracil and 1-Methylthymine: Tuning Relative Stabilities throu...
Chemistry - A European Journal
January 2009
Accurate Spin-State Energies for Iron Complexes
Journal of Chemical Theory and Computation
December 2008
Importance of the Basis Set for the Spin-State Energetics of Iron Complexes
The Journal of Physical Chemistry A
July 2008
Chemical Reactivity of D 3 h C 78 (Metallo)Fullerene: Regioselectivity Changes Induc...
Journal of the American Chemical Society
May 2008
Mechanism of Thioredoxin-Catalyzed Disulfide Reduction. Activation of the Buried Thiol ...
The Journal of Physical Chemistry
February 2008
The Discrete Reaction Field approach for calculating solvent effects
January 2008
QUILD: QUantum-regions interconnected by local descriptions
Journal of Computational Chemistry
January 2008
Nucleophilic Substitution at Phosphorus Centers (SN2@P)
ChemPhysChem
December 2007
π-π stacking tackled with density functional theory
Journal of Molecular Modeling
September 2007
Proton Affinities in Water of Maingroup-Element Hydrides – Effects of Hydration and Met...
European Journal of Inorganic Chemistry
August 2007
Energy landscapes of nucleophilic substitution reactions: A comparison of density funct...
Journal of Computational Chemistry
March 2007
Conformational Behavior of Basic Monomeric Building Units of Glycosaminoglycans: Isola...
The Journal of Physical Chemistry
March 2007
Metal–ligand bonding in metallocenes: Differentiation between spin state, electrostatic...
Inorganica Chimica Acta
January 2007
Proton affinities of maingroup-element hydrides and noble gases: Trends across the peri...
Journal of Computational Chemistry
October 2006
Performance of various density functionals for the hydrogen bonds in DNA base pairs
Chemical Physics Letters
August 2006
Nucleophilic Substitution at Phosphorus (S N 2@P): Disappearance and Reappearance of ...
Journal of the American Chemical Society
August 2006
DRF90: a polarizable force field
Molecular Simulation
May 2006
Proton Affinities of Anionic Bases: Trends Across the Periodic Table, Structural Effec...
Journal of Chemical Theory and Computation
March 2006
Theoretical study of structure, pKa, lipophilicity, solubility, absorption, and polar s...
Bioorganic & Medicinal Chemistry
March 2006
Optimization of strong and weak coordinates
International Journal of Quantum Chemistry
January 2006
Circular dichroism spectrum of [Co(en)3]3+in water: A discrete solvent reaction field s...
International Journal of Quantum Chemistry
January 2006
Marcel Swart, Matthias Bickelhaupt, Optimization of strong and weak coordinates,Interna...
International Journal of Quantum Chemistry
January 2006
Study of Hg22+ and Complexes of NpO2+ and UO22+ in Solution. Examples of Cation—Cation ...
ChemInform
December 2005
Study of Hg22+and Complexes of NpO2+and UO22+in Solution. Examples of Cation−Cation Int...
Inorganic Chemistry
October 2005
Multicomponent Synthesis of 2-Imidazolines.
ChemInform
September 2005
QM/MM Study of the Role of the Solvent in the Formation of the Charge Separated Excited...
Journal of the American Chemical Society
August 2005
Electronic Ground States of Iron Porphyrin and of the First Species in the Catalytic Re...
The Journal of Physical Chemistry A
April 2005
Multicomponent Synthesis of 2-Imidazolines
The Journal of Organic Chemistry
April 2005
Calculation of the Redox Potential of the Protein Azurin and Some Mutants
ChemBioChem
March 2005
Substrate binding in the active site of cytochrome P450cam
Chemical Physics Letters
February 2005
Microscopic and macroscopic polarization within a combined quantum mechanics and molecu...
The Journal of Chemical Physics
January 2005
Performance of the OPBE exchange-correlation functional
Molecular Physics
December 2004
Hydrogen Bonds of RNA Are Stronger than Those of DNA, but NMR Monitors Only Presence of...
Journal of the American Chemical Society
December 2004
Simulation of the Substrate Cavity Dynamics of Quercetinase
Journal of Molecular Biology
November 2004
Validation of Exchange−Correlation Functionals for Spin States of Iron Complexes
The Journal of Physical Chemistry A
June 2004
Active site modeling in copper azurin molecular dynamics simulations
Journal of Molecular Modeling
February 2004
Accuracy of geometries: influence of basis set, exchange?correlation potential, inclusi...
Theoretical Chemistry Accounts
February 2004
Accuracy of geometries: influence of basis set, exchange?correlation potential, inclusi...
Theoretical Chemistry Accounts
August 2003
Structural Chemistry
January 2003
Theoretical and experimental studies of the opto-electronic properties of positively ch...
The Journal of Chemical Physics
December 2002
Polarizabilities in the condensed phase and the local fields problem: A direct reaction...
The Journal of Chemical Physics
November 2002
Medium perturbations on the molecular polarizability calculated within a localized dipo...
The Journal of Chemical Physics
August 2002
Collision effects in the nonlinear Raman response of liquid carbon disulfide
The Journal of Chemical Physics
February 2002
AddRemove: A new link model for use in QM/MM studies
International Journal of Quantum Chemistry
January 2002
Solvent Induced Charge Separation in the Excited States of Symmetrical Ethylene: A Dir...
The Journal of Physical Chemistry A
April 2001
A charge analysis derived from an atomic multipole expansion
Journal of Computational Chemistry
January 2000
Some applications of the direct reaction field approach
Journal of Molecular Structure THEOCHEM
May 1999
Iodine-benzene charge-transfer complex: Potential energy surface and transition probabi...
International Journal of Quantum Chemistry
January 1999
Quantum Mechanical-Molecular Mechanical Calculations of (Hyper-)Polarizabilities with t...
December 1998
Molecular and Atomic Polarizabilities: Thole's Model Revisited
The Journal of Physical Chemistry A
April 1998
Mean polarizabilities of organic molecules. A comparison of Restricted Hartree Fock, De...
Journal of Molecular Structure THEOCHEM
January 1998
Thole's interacting polarizability model in computational chemistry practice
Journal of Electron Spectroscopy and Related Phenomena
August 1997