Professor Marcel Swart

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 Ni^III–oxyl oxidant in the reaction of a Ni<sup>II</s...

• 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
• July 2014

ChemInform Abstract: Exploring the Potential Energy Surface of E2P4Clusters (E: Group 1...

• ChemInform
• June 2014

Cover Picture: Exploring the Potential Energy Surface of E₂P₄Clus...

• Chemistry - A European Journal
• April 2014

Exploring the Potential Energy Surface of E₂P₄Clusters (E=Group 1...

• Chemistry - A European Journal
• April 2014

Exploring the Potential Energy Surface of E₂P₄Clusters (E=Group 1...

• Chemistry - A European Journal
• April 2014

Electronic Structure Investigation and Parametrization of Biologically Relevant Iron–Su...

• Journal of Chemical Information and Modeling
• 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

Indenyl Effect Due to Metal Slippage? Computational Exploration of Rhodium-Catalyzed Ac...

• ChemPhysChem
• November 2013

Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diace...

• Inorganic Chemistry
• November 2013

Unraveling the Origin of the Relative Stabilities of Group 14 M₂N<sub>2</sub...

• The Journal of Physical Chemistry A
• September 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

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

The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Reg...

• Journal of Chemical Theory and Computation
• 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

Atomic radii in molecules for use in a polarizable force field

• International Journal of Quantum Chemistry
• March 2011

Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes

• The Journal of Physical Chemistry A
• 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

Inter- and intramolecular dispersion interactions

• Journal of Computational Chemistry
• November 2010

On the ‘Atomic’ Polarizabilities in Small Si_<i>n</i> Clusters and the Dielec...

• The Journal of Physical Chemistry C
• October 2010

Magnetizabilities at Self-Interaction-Corrected Density Functional Theory Level

• Journal of Chemical Theory and Computation
• October 2010

Density Functional Calculations of E2 and S_N2 Reactions: Effects of the Choi...

• Journal of Chemical Theory and Computation
• September 2010

Accurate Description of Spin States and its Implications for Catalysis

• June 2010

Spin-State-Corrected Gaussian-Type Orbital Basis Sets

• The Journal of Physical Chemistry A
• 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...

• 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^,

• 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

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

The Diels−Alder Reaction on Endohedral Y₃N@C₇₈: The Importance of...

• Journal of the American Chemical Society
• December 2008

Accurate Spin-State Energies for Iron Complexes

• Journal of Chemical Theory and Computation
• November 2008

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

• The Journal of Physical Chemistry A
• June 2008

Chemical Reactivity of <i>D</i>_3<i>h</i> C₇₈ (Metallo)Fullerene: ...

• Journal of the American Chemical Society
• April 2008

Mechanism of Thioredoxin-Catalyzed Disulfide Reduction. Activation of the Buried Thiol ...

• The Journal of Physical Chemistry B
• 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
• July 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 B
• February 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_N2@P):  Disappearance and Reappear...

• Journal of the American Chemical Society
• August 2006

DRF90: a polarizable force field

• Molecular Simulation
• May 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 so...

• 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

Proton Affinities of Anionic Bases:  Trends Across the Periodic Table, Structural Effec...

• Journal of Chemical Theory and Computation
• December 2005

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

• ChemInform
• December 2005

Multicomponent Synthesis of 2-Imidazolines.

• ChemInform
• September 2005

Study of Hg₂²⁺ and Complexes of NpO₂⁺ and U...

• Inorganic Chemistry
• 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
• July 2005

Multicomponent Synthesis of 2-Imidazolines

• The Journal of Organic Chemistry
• March 2005

Electronic Ground States of Iron Porphyrin and of the First Species in the Catalytic Re...

• The Journal of Physical Chemistry A
• March 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
• May 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
• March 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...

• July 1998

Molecular and Atomic Polarizabilities:  Thole's Model Revisited

• The Journal of Physical Chemistry A
• March 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