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List of works by Marcel Swart

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

scientific article

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

article

A change in the oxidation state of iron: scandium is not innocent ⬇️

scientific article published on July 28, 2013

A charge analysis derived from an atomic multipole expansion

scientific article published in 2000

A complete guide on the influence of metal clusters in the Diels-Alder regioselectivity of I(h)-C80 endohedral metallofullerenes

scientific article

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

scientific article published on 01 July 2014

A ditopic ion-pair receptor based on stacked nucleobase quartets

scientific article

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

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

A new all-round density functional based on spin states and S[sub N]2 barriers

A new family of hybrid density functionals

A novel in vitro metric predicts in vivo efficacy of inhaled silver-based antimicrobials in a murine Pseudomonas aeruginosa pneumonia model

scientific article published on 23 April 2018

Ab initioabsorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field

article

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

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

Accurate Description of Spin States and its Implications for Catalysis

article published in 2010

Accurate Spin-State Energies for Iron Complexes

Active site modeling in copper azurin molecular dynamics simulations

scientific article published on 23 December 2003

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

article

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

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

article published in 2015

Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel–Hirsch adducts

Atomic radii in molecules for use in a polarizable force field

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

scientific article published on 01 July 2014

Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H−+CH4 →CH4+H− ⬇️

scientific article published on 03 July 2013

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

scientific article published in 2005

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

scientific article published on 6 November 2018

Characterization and reactivity of a terminal nickel(III)-oxygen adduct

scientific article

Chemical bonding and aromaticity in metalloporphyrins,

article by Ferran Feixas et al published July 2009 in Canadian Journal of Chemistry

Chemical bonding in supermolecular flowers

Chemical reactivity of D3h C78 (metallo)fullerene: regioselectivity changes induced by Sc3N encapsulation

scientific article published on 16 April 2008

Chemical shifts in nucleic acids studied by density functional theory calculations and comparison with experiment

scientific article published on 16 August 2012

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

Collision effects in the nonlinear Raman response of liquid carbon disulfide

article

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

Computational NMR Spectra of o-Benzyne and Stable Guests and Their Hemicarceplexes

scientific article published on 24 January 2020

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

scientific article published in May 2013

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

Correction for Electronic Structure Investigation and Parametrization of Biologically Relevant Iron-Sulfur Clusters

scientific article published in July 2015

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

scholarly article published in Chemistry—A European Journal

DRF90: a polarizable force field

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

scientific article published in October 2010

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

scientific article published on September 1, 2012

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

scientific article published on February 10, 2013

Differential stabilization of adenine quartets by anions and cations.

scientific article

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

scientific article published on 14 May 2019

Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes ⬇️

scientific article published on March 25, 2011

Editorial (Hot Topic: Nanoreactors and Molecular Prisons)

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

scientific article

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

scientific article published on January 3, 2013

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

article

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

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

article

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

Erratum: Inter- and intramolecular dispersion interactions

scholarly article published in Journal of Computational Chemistry

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

Exploring the potential energy surface of E₂P₄ clusters (E=Group 13 element): the quest for inverse carbon-free sandwiches

scientific article published on 2 April 2014

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

scientific article published in June 2019

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

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

article

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

article

Full exploration of the Diels-Alder cycloaddition on metallofullerenes M3N@C80 (M = Sc, Lu, Gd): the D(5h) versus I(h) isomer and the influence of the metal cluster.

scientific article published on 12 June 2012

General Introduction to Spin States

article

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

scientific article published on 6 September 2018

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

article

Hydrogen bonds of RNA are stronger than those of DNA, but NMR monitors only presence of methyl substituent in uracil/thymine.

scientific article published in December 2004

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

Indenyl effect due to metal slippage? Computational exploration of rhodium-catalyzed acetylene [2+2+2] cyclotrimerization

scientific article published on 22 November 2013

Indirect evidence for a NiIII-oxyl oxidant in the reaction of a NiII complex with peracid

scientific article

Inter- and intramolecular dispersion interactions.

scientific article

Intramolecular halogen–halogen bonds? ⬇️

scientific article published on June 10, 2013

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

scientific article published in 1999

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

article

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

scientific article published on 18 October 2019

Magnetizabilities at Self-Interaction-Corrected Density Functional Theory Level

article

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

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

article

Mechanism of thioredoxin-catalyzed disulfide reduction. Activation of the buried thiol and role of the variable active-site residues

scientific article published in February 2008

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

article

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

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

scientific article published in January 2005

Molecular and Atomic Polarizabilities: Thole's Model Revisited

article

Multicomponent synthesis of 2-imidazolines.

scientific article published in April 2005

NWChem: Past, present, and future

scientific article published on 01 May 2020

Nuclear Shieldings with the SSB-D Functional

article published in 2011

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

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

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

scientific article published on 19 April 2018

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

scientific article published in 2006

Nucleophilic Substitution at Phosphorus Centers (SN2@P)

On the mechanism of action of fullerene derivatives in superoxide dismutation

scientific article

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

Optimization of strong and weak coordinates

article

Performance of the OPBE exchange-correlation functional

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

Pi-pi stacking tackled with density functional theory

scientific article

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

Preparation and in vitro antimicrobial activity of silver-bearing degradable polymeric nanoparticles of polyphosphoester-block-poly(L-lactide).

scientific article published on 26 January 2015

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

Proton Affinities in Water of Maingroup-Element Hydrides – Effects of Hydration and Methyl Substitution

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

article by Marcel Swart & Friedrich Matthias Bickelhaupt published March 2006 in Journal of Chemical Theory and Computation

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

article by Marcel Swart et al published October 2006 in Journal of Computational Chemistry

QM/MM study of the role of the solvent in the formation of the charge separated excited state in 9,9'-bianthryl

scientific article published in August 2005

QUILD: QUantum-regions interconnected by local descriptions

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

Rapid determination of polarizability exaltation in fullerene-based nanostructures

Rare tautomers of 1-methyluracil and 1-methylthymine: tuning relative stabilities through coordination to PtII complexes.

scientific article

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

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

Reactivity and regioselectivity of noble gas endohedral fullerenes Ng@C(60) and Ng(2)@C(60) (Ng=He-Xe).

scientific article published in December 2009

Reactivity of an Fe(IV)-Oxo Complex with Protons and Oxidants

scientific article (publication date: 12 October 2016)

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.

scientific article

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

scientific article

Rotating Iron and Titanium Sandwich Complexes

scientific article

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

scientific article published on 19 February 2020

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

scientific article published on 25 May 2011

Self-assembled tetragonal prismatic molecular cage highly selective for anionic π guests.

scientific article published on 4 December 2012

Simulation of the substrate cavity dynamics of quercetinase

scientific article published in November 2004

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

article

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

article

Some applications of the direct reaction field approach

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

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

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

scientific article published on 10 September 2020

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

Spin-state-corrected Gaussian-type orbital basis sets

scientific article published in July 2010

Spinning around in Transition-Metal Chemistry

scientific article published on 14 November 2016

Stepwise walden inversion in nucleophilic substitution at phosphorus

article

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

scientific article published on 18 March 2020

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

article

Substrate binding in the active site of cytochrome P450cam

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

scientific article published on July 20, 2011

Summary and Outlook

Switching between OPTX and PBE exchange functionals

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

scientific article published on 22 September 2014

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

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

Synthesis, characterization, and in vivo efficacy of shell cross-linked nanoparticle formulations carrying silver antimicrobials as aerosolized therapeutics

scientific article

The Diels-Alder reaction on endohedral Y3N@C78: the importance of the fullerene strain energy

scientific article published in January 2009

The Exohedral Diels–Alder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h‐C78: Comparison with D3h‐C78 and M3N@D3h‐C78 (M=Sc and Y) Reactivity ⬇️

scholarly article by Marc Garcia-Borràs et al published 19 April 2012 in Chemistry—A European Journal

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

scientific article published on 6 April 2012

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

scientific article published on 28 January 2019

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

The minimum polarizability principle for spin states

scientific article

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

scientific article published on November 25, 2010

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

scientific article published on July 2014

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

scientific article

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

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

scientific article published on 2 November 2005

Thole's interacting polarizability model in computational chemistry practice

article

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

scientific article published on 5 June 2017

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

article published in 2019

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

scientific article published on 14 February 2019

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

scientific article published on 14 October 2016

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

Unique mononuclear Mn(II) complexes of an end-off compartmental Schiff base ligand: experimental and theoretical studies on their bio-relevant catalytic promiscuity.

scientific article published on 19 July 2016

Unraveling the origin of the relative stabilities of group 14 M2N2(2+) (M, N = C, Si, Ge, Sn, and Pb) isomer clusters.

scientific article published on 20 September 2013

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

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.

scientific article published on 10 November 2017

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