Marcel Swart (0000-0002-8174-8488)

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Biography

(see www.marcelswart.eu/biography.html)

Marcel Swart obtained his PhD degree in Groningen (NL) under the guidance of Profs Berendsen, Canters and Snijders. After postdoctoral stays in Amsterdam (Profs Lammertsma, Bickelhaupt), he was appointed ICREA Junior researcher in 2006 and in 2009 ICREA Professor of Theoretical Chemistry at the IQCC Institute and Dept. Chemistry of Univ. Girona (UdG).

He was elected Fellow of the Young Academy of Europe in 2014, Fellow of the Royal Society of Chemistry in 2015, and Member of Academia Europaea in 2019. He is Founding Member (2018) and was Vice-President (2018-2023) of the QBIC Society, and of the RSEQ-GEQC specialized group (2018-2025) on computational chemistry of RSEQ. He was Chair of a COST Action (ECOSTBio, 2014-2018), Editor of a Wiley-book on "Spin states in Biochemistry and Inorganic Chemistry" (2015), main organizer for the Girona Seminars 2016/2018 and Theoretical Chemistry Symposium (S20, 2017) and Chemical Reactivity (S13, 2023) at Biennal meetings of Spanish chemical society RSEQ, Chair of the Young Academy of Europe (2017-2018), member of W&T4 Chemistry Expert Panel of FWO Belgium (2018-2023), and from 2015 until 2023 he is Director of the IQCC institute.
He is Editor of Inorganica Chimica Acta (2020-present), member of the Advisory Council of the YAE (2019-2024), member of the SAPEA Working Group related to the work package on ‘Early and mid-career researchers’ (WP6), member of the Editorial College of (Diamond OA) SciPost:Chemistry, Community Gateway Advisor Inorganic Chemistry and Collection Advisor Computational Chemistry for Open Research Europe.

He has been funded by research projects of the Spanish Ministry of Science (MICINN/MINECO/MCIU, 2008-2024), Generalitat de Catalunya (2009-2025), Red Española de Supercomputación (58 projects, 13.9M CPU hours) and the EU through a COST Action (H2020-COST-CM1305). He has published over 150 papers, which have been cited ca. 8.000 times (Dimensions/CrossRef, 2024). He has delivered over 75 invited talks at international conferences and research institutions, including major conferences such as WATOC 2017, ICQC 2018, ICBIC 2019, ICCC 2022, EuChemS InorgChem 2023, and the upcoming ICCC 2024, DFT 2024, EuroBic2024.

He has supervised 9 PhD theses, 2 of which have been granted the extraordinary PhD Prize, 2 were granted a Marie Curie Individual fellowship, and he is currently directing the PhD work of 4 PhD students and 1 undergrad students. He has also been coordinator of diverse actions of the Marie Curie Program including one Career Integration Grant, one Incoming Individual Fellowship and an International Outgoing Fellowship.

His research on the development of theoretical chemistry tools was awarded the Young Scientist Excellence Award 2005, the 2012 MGMS Silver Jubilee Prize, and a special award by the Serbian Chemical Society in honour of their 120 anniversary for his continuous support for advancing chemical sciences in Serbia, as first and only foreigner.

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Universitat de Girona: Girona, ES

2009-09-01 to present | ICREA Research Professor

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Marcel Swart

https://orcid.org/0000-0002-8174-8488

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Employment (4)

Universitat de Girona: Girona, ES

ICREA: Barcelona, ES

Universitat de Girona: Girona, ES

ICREA: Barcelona, ES

Professional activities (3)

Young Academy of Europe: Europe, DE

Academia Europaea: London, London, GB

Royal Society of Chemistry: London, London, GB

Funding (6)

CompSpec

Química predictiva a l'espai confinat

SpinStateCat-EurExc

SpinEnzymeCat

Explicit Control Over Spin-states in Technology and Biochemistry (ECOSTBio)

Química teòrica i modelatge i enginyeria molecular

Works (50 of 202)

Atomic Radii Derived From the Expectation Value r4$$ \left\langle {r}^4\right\rangle $$

A 5,000-fold increase in the HAT reactivity of a nonheme Fe IV =O complex simply by replacing two pyridines of the pentadentate N4Py ligand with pyrazoles

Density Functional Theory Investigation of 2D Phase Separated Graphene/Hexagonal Boron Nitride Monolayers; Band Gap, Band Edge Positions, and Photo Activity

10-Fold Increase in Hydrogen Atom Transfer Reactivity for a Series of S = 1 FeIV═O Complexes Over the S = 2 [(TQA)FeIV═O]2+ Complex via Entropic Lowering of Reaction Barriers by Secondary Sphere Cycloalkyl Substitution

Enhanced Proton-Coupled Electron-Transfer Reactivity by a Mononuclear Nickel(II) Hydroxide Radical Complex

Cu-Promoted ipso-Hydroxylation of sp2 Bonds with Concomitant Aromatic 1,2-Rearrangement Involving a Cu-oxyl-hydroxo Species

Exohedral Diels‐Alder Reactivity of Endohedral Metallofullerene C36

Front Cover: Exohedral Diels‐Alder Reactivity of Endohedral Metallofullerene C36 (Chem. Eur. J. 58/2024)

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

Torsion Effects Beyond the δ Bond and the Role of π Metal‐Ligand Interactions

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

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

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

Investigating and Quantifying Molecular Complexity Using Assembly Theory and Spectroscopy

Tuning the Thermochemistry and Reactivity of a Series of Cu-Based 4H+/4e– Electron-Coupled-Proton Buffers

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

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

The peptide bond rupture mechanism in the serine proteases: an in silico study based on sequential scale models

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

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

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

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

Synthesis of FeIII and FeIV Cyanide Complexes Using Hypervalent Iodine Reagents as Cyano‐Transfer One‐Electron Oxidants

Synthesis of FeIII and FeIV Cyanide Complexes Using Hypervalent Iodine Reagents as Cyano‐Transfer One‐Electron Oxidants

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

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

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

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

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

A Unified Framework for Understanding Nucleophilicity and Protophilicity in the SN2/E2 Competition

Cover Feature: A Unified Framework for Understanding Nucleophilicity and Protophilicity in the SN2/E2 Competition (Chem. Eur. J. 67/2020)

Bond orders in metalloporphyrins

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

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

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

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

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

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

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

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

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

Diiron(III)_project

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

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

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

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

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

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

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

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

Peer review (111 reviews for 28 publications/grants)