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Chemistry

D-Index
59
Citations
11835
World Ranking
10184
National Ranking
344

Research.com Recognitions

  • 2019 - Member of Academia Europaea

Overview

Marcel Swart is affiliated with the University of Girona in Spain. Their research primarily spans the fields of Chemistry and Materials Science, with significant contributions in subfields such as Materials Chemistry, Inorganic Chemistry, Organic Chemistry, Molecular Biology, and Oncology.

The main topics of Marcel Swart's work include:

  • Metal-Catalyzed Oxygenation Mechanisms
  • Porphyrin and Phthalocyanine Chemistry
  • Crystallization and Solubility Studies
  • X-ray Diffraction in Crystallography
  • Metal complexes synthesis and properties
  • Advanced Chemical Physics Studies
  • Oxidative Organic Chemistry Reactions

Marcel Swart has published research in a variety of scientific journals. Frequent publication venues include:

  • ioChem-BD Computational Chemistry Datasets
  • The Cambridge Structural Database
  • Journal of the American Chemical Society
  • Chemistry - A European Journal
  • Inorganic Chemistry

Selected recent papers authored or coauthored by Marcel Swart are:

  • "A Unified Framework for Understanding Nucleophilicity and Protophilicity in the SN2/E2 Competition," 2020, Chemistry - A European Journal
  • "Stoichiometric Formation of an Oxoiron(IV) Complex by a Soluble Methane Monooxygenase Type Activation of O2 at an Iron(II)-Cyclam Center," 2020, Journal of the American Chemical Society
  • "The Amsterdam Modeling Suite," 2025, The Journal of Chemical Physics
  • "A Pseudotetrahedral Terminal Oxoiron(IV) Complex: Mechanistic Promiscuity in C−H Bond Oxidation Reactions," 2020, Angewandte Chemie International Edition
  • "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," 2020, Journal of the American Chemical Society

Frequent coauthors in Marcel Swart's research include:

  • Rosa Mollfulleda
  • Isaac Garcia-Bosch
  • Alicia Casitas
  • Lawrence Que
  • Charafa Souilah

In 2019, Marcel Swart was awarded the distinction of Member of Academia Europaea.

Best Publications

  • NWChem: Past, Present, and Future

    E. Aprà;E. J. Bylaska;W. A. de Jong;N. Govind

  • NWChem: Past, present, and future

    E. Aprà;E. J. Bylaska;W. A. de Jong;N. Govind

  • Performance of the OPBE exchange-correlation functional

    Marcel Swart;Andreas W. Ehlers;Koop Lammertsma

  • Molecular and Atomic Polarizabilities: Thole's Model Revisited

    Unknown

  • Validation of Exchange-Correlation Functionals for Spin States of Iron Complexes

    Marcel Swart;André R. Groenhof;and Andreas W. Ehlers;Koop Lammertsma

  • Accurate Spin-State Energies for Iron Complexes

    Marcel Swart

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

    Marcel Swart

  • Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent

    Trevor A. Hamlin;Marcel Swart;F. Matthias Bickelhaupt;F. Matthias Bickelhaupt

  • A Charge Analysis Derived from an Atomic Multipole Expansion

    Marcel Swart;Piet Th. van Duijnen;Jaap G. Snijders

  • Importance of the basis set for the spin-state energetics of iron complexes.

    Mireia Güell;Josep M. Luis;Miquel Solà;Marcel Swart

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

    Tushar van der Wijst;Tushar van der Wijst;Célia Fonseca Guerra;Marcel Swart;Marcel Swart;F. Matthias Bickelhaupt

  • Multicomponent Synthesis of 2-Imidazolines

    Rs Bon;B Van Vliet;Ne Sprenkels;Rf Schmitz

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

    Sílvia Osuna;Marcel Swart;Miquel Solà

  • Spinning around in Transition-Metal Chemistry

    Marcel Swart;Maja Gruden

  • QUILD: QUantum‐regions interconnected by local descriptions

    Marcel Swart;Marcel Swart;F. Matthias Bickelhaupt

  • π-π stacking tackled with density functional theory

    Marcel Swart;Marcel Swart;Marcel Swart;Tushar van der Wijst;Célia Fonseca Guerra;F. Matthias Bickelhaupt

  • A new all-round density functional based on spin states and S(N)2 barriers.

    Marcel Swart;Miquel Solà;F. Matthias Bickelhaupt

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

    Marcel Swart

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

    Célia Fonseca Guerra;Tushar van der Wijst;Tushar van der Wijst;Jordi Poater;Marcel Swart

  • Accuracy of geometries: Influence of basis set, exchange-correlation potential, inclusion of core electrons, and relativistic corrections

    M. Swart;M. Swart;J.G. Snijders

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

    Marcel Swart;Miquel Solà;F. Matthias Bickelhaupt

Frequent Co-Authors

Miquel Solà
Miquel Solà University of Girona
F. Matthias Bickelhaupt
F. Matthias Bickelhaupt Vrije Universiteit Amsterdam
Josep M. Luis
Josep M. Luis University of Girona
Célia Fonseca Guerra
Célia Fonseca Guerra Vrije Universiteit Amsterdam
Jordi Poater
Jordi Poater University of Barcelona
Lasse Jensen
Lasse Jensen Pennsylvania State University
Ferdinand C. Grozema
Ferdinand C. Grozema Delft University of Technology
Kallol Ray
Kallol Ray Humboldt-Universität zu Berlin
Wesley R. Browne
Wesley R. Browne University of Groningen
Paul Jansen
Paul Jansen Vrije Universiteit Amsterdam

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