Marcel Swart

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F.Matthias BickelhauptVU University AmsterdamVerified email at vu.nl
Silvia OsunaUniversitat de Girona & ICREAVerified email at udg.edu
Maja GrudenFull Professor, University of Belgrade-Faculty of ChemistryVerified email at chem.bg.ac.rs
Célia Fonseca GuerraProfessor of Supramolecular Quantum Biochemistry, Vrije Universiteit AmsterdamVerified email at vu.nl
Koop LammertsmaVrije Universiteit Amsterdam, University of JohannesburgVerified email at vu.nl
Stepan StepanovicUniversity of GenevaVerified email at chem.bg.ac.rs
Ferdinand GrozemaFull Professor, Delft University of TechnologyVerified email at tudelft.nl
Jordi Poater - ORCID: 0000-0002-081...Universitat de Barcelona (UB) & ICREAVerified email at ub.edu
W.R. BrowneProfessor of Molecular Inorganic chemistry, Stratingh Institute for Chemistry, University of GroningenVerified email at rug.nl
Erik R. FarquharCase Western Reserve UniversityVerified email at case.edu
Trevor A. Hamlin FRSCAssistant Professor, Vrije Universiteit AmsterdamVerified email at vu.nl
Isaac Garcia-BoschAssociate Professor at Department of ChemistryVerified email at andrew.cmu.edu
Abril C. CastroHylleraas Centre for Quantum Molecular Sciences, University of OsloVerified email at kjemi.uio.no
Alexandra CarvalhoUniversity of Coimbra, CNC-Center for Neuroscience and Cell BiologyVerified email at icm.uu.se
Apparao DraksharapuAssistant Professor at IIT Kanpur, InidaVerified email at iitk.ac.in
Evert Jan BaerendsProfessor of Theoretical Chemistry, Vrije Universiteit, AmsterdamVerified email at vu.nl
Mikael P. JohanssonCSC - IT Centre for Science Ltd.Verified email at csc.fi
Maxime A. SieglerJohns Hopkins UniversityVerified email at jhu.edu
Paolo PirovanoTrinity College DublinVerified email at tcd.ie
Aidan McDonaldTrinity College Dublin, the University of DublinVerified email at tcd.ie

Marcel Swart

ICREA; IQCC (Univ. Girona); Dept. Chem. (Univ. Girona)

Verified email at icrea.cat - Homepage

Theoretical Chemistry Bioinorganic Chemistry Density Functional Theory Computational Chemistry Computational Spectroscopy


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Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands SCM ADF2013	1679*	2012
Molecular and atomic polarizabilities: Thole's model revisited PT Van Duijnen, M Swart The journal of physical chemistry A 102 (14), 2399-2407, 1998	663	1998
NWChem: Past, present, and future E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ... The Journal of chemical physics 152 (18), 2020	610	2020
Performance of the OPBE exchange-correlation functional M Swart, AW Ehlers, K Lammertsma Molecular Physics 102 (23-24), 2467-2474, 2004	533	2004
Validation of exchange− correlation functionals for spin states of iron complexes M Swart, AR Groenhof, AW Ehlers, K Lammertsma The Journal of Physical Chemistry A 108 (25), 5479-5483, 2004	490	2004
Accurate spin-state energies for iron complexes M Swart Journal of chemical theory and computation 4 (12), 2057-2066, 2008	393	2008
Metal–ligand bonding in metallocenes: Differentiation between spin state, electrostatic and covalent bonding M Swart Inorganica chimica acta 360 (1), 179-189, 2007	296	2007
NWChem E Apra, EJ Bylaska, WA de Jong, N Govind, K Kowalski, TP Straatsma, ... American Institute of Physics, 2020	215	2020
Nucleophilic Substitution (S_N2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent TA Hamlin, M Swart, FM Bickelhaupt ChemPhysChem 19 (11), 1315-1330, 2018	204	2018
A charge analysis derived from an atomic multipole expansion M Swart, PT van Duijnen, JG Snijders Journal of Computational Chemistry 22 (1), 79-88, 2001	200	2001
Multicomponent synthesis of 2-imidazolines RS Bon, B van Vliet, NE Sprenkels, RF Schmitz, FJJ de Kanter, ... The Journal of Organic Chemistry 70 (9), 3542-3553, 2005	199	2005
Performance of various density functionals for the hydrogen bonds in DNA base pairs T van der Wijst, CF Guerra, M Swart, FM Bickelhaupt Chemical Physics Letters 426 (4-6), 415-421, 2006	184	2006
Importance of the basis set for the spin-state energetics of iron complexes M Güell, JM Luis, M Sola, M Swart The Journal of Physical Chemistry A 112 (28), 6384-6391, 2008	180	2008
QUILD: QUantum‐regions interconnected by local descriptions M Swart, FM Bickelhaupt Journal of Computational Chemistry 29 (5), 724-734, 2008	174	2008
Nucleophilic substitution at phosphorus (SN2@ P): disappearance and reappearance of reaction barriers MA van Bochove, M Swart, FM Bickelhaupt Journal of the American Chemical Society 128 (33), 10738-10744, 2006	172	2006
π-π stacking tackled with density functional theory M Swart, T van der Wijst, C Fonseca Guerra, FM Bickelhaupt Journal of molecular modeling 13, 1245-1257, 2007	157	2007
Spinning around in transition-metal chemistry M Swart, M Gruden Accounts of Chemical Research 49 (12), 2690-2697, 2016	153	2016
A new all-round density functional based on spin states and barriers M Swart, M Solà, FM Bickelhaupt The Journal of chemical physics 131 (9), 094103, 2009	149	2009
Adenine versus Guanine Quartets in Aqueous Solution. Dispersion-Corrected DFT Study on the Differences in π-Stacking and Hydrogen-Bonding Behavior C Fonseca Guerra, T Wijst, J Poater, M Swart, FM Bickelhaupt Theoretical Chemistry Accounts 125 (3-6), 245-252, 0	145*
Accuracy of geometries: influence of basis set, exchange–correlation potential, inclusion of core electrons, and relativistic corrections M Swart, JG Snijders Theoretical Chemistry Accounts 110, 34-41, 2003	143	2003

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