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Swart, Marcel
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ResearcherID: A-5083-2008
URL: http://www.researcherid.com/rid/A-5083-2008
Subject: Biochemistry & Molecular Biology; Biophysics; Chemistry; Life Sciences & Biomedicine - Other
Keywords: computational biology; bioinorganic chemistry; density functional theory; multi-scale methods; molecular modelling
ORCID: http://orcid.org/0000-0002-8174-8488
My Institutions (more details)
Primary Institution:
Sub-org/Dept: ICREA Research Professor @ UdG
Role:
Joint Affiliation:
Sub-org/Dept: Institut de Química Computacional i Catàlisi; Departament de Química
Role:
Past Institutions: Rijksuniversiteit Groningen; Vrije Universiteit Amsterdam
Description:
My URLs: http://www.marcelswart.eu
http://about.me/marcel.swart
 
 

This list contains papers that I have authored.

publication(s)  
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1.  Title: Molecular and atomic polarizabilities: Thole's model revisited
 Author(s): Van Duijnen, P.Th.; Swart, M.
 Source: Journal of Physical Chemistry A Volume: 102 Issue: 14 Pages: 2399-2407 Published: 1998
 Times Cited: 328
 DOI: 10.1021/jp980221f /  Author-provided URL : http://www.scopus.com/inward/record.url?eid=2-s2.0-33845266332&partnerID=MN8TOAR ...
added
29-Sep-16
2.  Title: Validation of exchange-correlation functional for spin states of iron complexes
 Author(s): Swart, M.; Groenhof, A.R.; Ehlers, A.W.; et al.
 Source: Journal of Physical Chemistry A Volume: 108 Issue: 25 Pages: 5479-5483 Published: 2004
 Times Cited: 239
 DOI: 10.1021/jp049043i /  Author-provided URL : http://www.scopus.com/inward/record.url?eid=2-s2.0-3142682341&partnerID=MN8TOARS
added
29-Sep-16
3.  Title: Performance of the OPBE exchange-correlation functional
 Author(s): Swart, M.; Ehlers, A.W.; Lammertsma, K.
 Source: Molecular Physics Volume: 102 Issue: 23-24 Pages: 2467-2474 Published: 2004
 Times Cited: 208
 DOI: 10.1080/0026897042000275017 /  Author-provided URL : http://www.scopus.com/inward/record.url?eid=2-s2.0-10944234613&partnerID=MN8TOAR ...
added
29-Sep-16
4.  Title: Accurate spin-state energies for iron complexes
 Author(s): Swart, M.
 Source: Journal of Chemical Theory and Computation Volume: 4 Issue: 12 Pages: 2057-2066 Published: 2008
 Times Cited: 188
 DOI: 10.1021/ct800277a /  Author-provided URL : http://www.scopus.com/inward/record.url?eid=2-s2.0-58149260436&partnerID=MN8TOAR ...
added
29-Sep-16
5.  Title: Performance of various density functionals for the hydrogen bonds in DNA base pairs
 Author(s): van der Wijst, T.; Guerra, C.F.; Swart, M.; et al.
 Source: Chemical Physics Letters Volume: 426 Issue: 4-6 Pages: 415-421 Published: 2006
 Times Cited: 124
 DOI: 10.1016/j.cplett.2006.06.057 /  Author-provided URL : http://www.scopus.com/inward/record.url?eid=2-s2.0-33746049822&partnerID=MN8TOAR ...
added
29-Sep-16
6.  Title: A charge analysis derived from an atomic multipole expansion
 Author(s): Swart, M; Van Duijnen, PT; Snijders, JG
 Source: Journal of Computational Chemistry Volume: 22 Issue: 1 Pages: 79-88 Published: JAN 15 2001
 Times Cited: 124
 DOI: 10.1002/1096-987X(20010115)22:1<79::AID-JCC8>3.0.CO;2-B
added
29-Sep-16
7.  Title: Metal-ligand bonding in metallocenes: Differentiation between spin state, electrostatic and covalent bonding
 Author(s): Swart, M.
 Source: Inorganica Chimica Acta Volume: 360 Issue: 1 Pages: 179-189 Published: 2007
 Times Cited: 101
 DOI: 10.1016/j.ica.2006.07.073 /  Author-provided URL : http://www.scopus.com/inward/record.url?eid=2-s2.0-33751520375&partnerID=MN8TOAR ...
added
29-Sep-16
8.  Title: Multicomponent synthesis of 2-imidazolines
 Author(s): Bon, R.S.; Van Vliet, B.; Sprenkels, N.E.; et al.
 Source: Journal of Organic Chemistry Volume: 70 Issue: 9 Pages: 3542-3553 Published: 2005
 Times Cited: 96
 DOI: 10.1021/jo050132g /  Author-provided URL : http://www.scopus.com/inward/record.url?eid=2-s2.0-20244384429&partnerID=MN8TOAR ...
added
29-Sep-16
9.  Title: Importance of the basis set for the spin-state energetics of iron complexes
 Author(s): Güell, M.; Luis, J.M.; Solà, M.; et al.
 Source: Journal of Physical Chemistry A Volume: 112 Issue: 28 Pages: 6384-6391 Published: 2008
 Times Cited: 93
 DOI: 10.1021/jp803441m /  Author-provided URL : http://www.scopus.com/inward/record.url?eid=2-s2.0-50249150247&partnerID=MN8TOAR ...
added
29-Sep-16
10.  Title: Nucleophilic substitution at phosphorus (SN2@P): Disappearance and reappearance of reaction barriers
 Author(s): Van Bochove, M.A.; Swart, M.; Bickelhaupt, F.M.
 Source: Journal of the American Chemical Society Volume: 128 Issue: 33 Pages: 10738-10744 Published: 2006
 Times Cited: 88
 DOI: 10.1021/ja0606529 /  Author-provided URL : http://www.scopus.com/inward/record.url?eid=2-s2.0-33747792061&partnerID=MN8TOAR ...
added
29-Sep-16
publication(s)  
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