Prof.  Marcel Swart, PhD - ICREA, Universitat de Girona - ICREA Research Professor

Prof. Marcel Swart

PhD

ICREA, Universitat de Girona

ICREA Research Professor

Girona | Spain

Main Specialties: Chemistry

Additional Specialties: Bioinorganic chemistry; Theoretical Chemistry; Molecular Modelling

ORCID logohttps://orcid.org/0000-0002-8174-8488


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Prof.  Marcel Swart, PhD - ICREA, Universitat de Girona - ICREA Research Professor

Prof. Marcel Swart

PhD

Introduction

See: www.marcelswart.eu/biography.html

Primary Affiliation: ICREA, Universitat de Girona - Girona , Spain

Specialties:

Additional Specialties:

Research Interests:


View Prof. Marcel Swart’s Resume / CV

Education

Sep 2002
University of Groningen
PhD
Faculty of Natural Sciences and Mathematics
Aug 1996
Rijksuniversiteit Groningen
Master
Organic Chemistry

Experience

May 2006 - Sep 2009
ICREA
ICREA-Júnior
May 2006 - Sep 2009
ICREA
ICREA-Júnior
Sep 2009
Universitat de Girona
ICREA Research Professor

Publications

235Publications

469Reads

288Profile Views

204PubMed Central Citations

Directed Hydroxylation of sp and sp C-H Bonds Using Stoichiometric Amounts of Cu and HO.

Inorg Chem 2019 May 14. Epub 2019 May 14.

Department of Chemistry , Southern Methodist University , Dallas , Texas 75275 , United States.

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http://dx.doi.org/10.1021/acs.inorgchem.9b00901DOI Listing
May 2019
4.762 Impact Factor

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

Angew Chem Int Ed Engl 2019 Mar 14;58(12):4012-4016. Epub 2019 Feb 14.

Department of Chemistry, Humboldt-Universität zu Berlin, Brook-Taylor-Straße 2, 12489, Berlin, Germany.

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http://dx.doi.org/10.1002/anie.201812758DOI Listing
March 2019
5 Reads
11.261 Impact Factor

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

Dalton Trans 2019 Mar 27. Epub 2019 Mar 27.

Institut de Química Computacional i Catàlisi (IQCC), Departament de Química, Universitat de Girona, Campus Montilivi, 17003, Girona, Spain. and ICREA, Pg. Lluís Companys 23, 08010 Barcelona, Spain.

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http://dx.doi.org/10.1039/c9dt00570fDOI Listing
March 2019
4.197 Impact Factor

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

J Chem Inf Model 2019 Jan 28. Epub 2019 Jan 28.

University of Belgrade , Faculty of Chemistry , Studentski trg 12-16 , Belgrade , Serbia.

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http://dx.doi.org/10.1021/acs.jcim.8b00870DOI Listing
January 2019
2 Reads
3.738 Impact Factor

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

J Am Chem Soc 2018 Dec 19;140(48):16625-16634. Epub 2018 Nov 19.

Department of Chemistry , Southern Methodist University , Dallas , Texas 75275 , United States.

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http://pubs.acs.org/doi/10.1021/jacs.8b08748
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http://dx.doi.org/10.1021/jacs.8b08748DOI Listing
December 2018
33 Reads
12.113 Impact Factor

HO Oxidation by Fe-OOH Intermediates and Its Effect on Catalytic Efficiency.

ACS Catal 2018 Oct 6;8(10):9665-9674. Epub 2018 Sep 6.

Molecular Inorganic Chemistry, Stratingh Institute for Chemistry, Faculty of Science and Engineering, University of Groningen, Nijenborgh 4, 9747AG, Groningen, The Netherlands.

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http://pubs.acs.org/doi/10.1021/acscatal.8b02326
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http://dx.doi.org/10.1021/acscatal.8b02326DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6179451PMC
October 2018
20 Reads
9.312 Impact Factor

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

Chemphyschem 2018 Jun 19;19(11):1315-1330. Epub 2018 Apr 19.

Department of Theoretical Chemistry and, Amsterdam Center for Multiscale Modeling (ACMM), Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV, Amsterdam, The Netherlands.

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http://dx.doi.org/10.1002/cphc.201701363DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6001448PMC
June 2018
6 Reads
2 Citations
3.420 Impact Factor

Rotating Iron and Titanium Sandwich Complexes.

Chemistry 2018 Apr 4;24(20):5070-5073. Epub 2017 Dec 4.

Institut de Química Computacional i Catàlisi, University of Girona, Campus Montilivi (Ciències), 17003, Girona, Spain.

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http://dx.doi.org/10.1002/chem.201704829DOI Listing
April 2018
1 Read
5.731 Impact Factor

Why the Flavin Adenine Dinucleotide (FAD) Cofactor Needs To Be Covalently Linked to Complex II of the Electron-Transport Chain for the Conversion of FADH into FAD.

Chemistry 2018 Apr 14;24(20):5246-5252. Epub 2017 Dec 14.

CNC - Center for Neuroscience and Cell Biology, University of Coimbra, 3004-504, Coimbra, Portugal.

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http://dx.doi.org/10.1002/chem.201704622DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5969107PMC
April 2018
10 Reads
1 Citation
5.731 Impact Factor

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

Inorg Chem 2017 Jan 9;56(1):470-479. Epub 2016 Dec 9.

Stratingh Institute for Chemistry, University of Groningen , Nijenborgh 4, 9747 AG Groningen, The Netherlands.

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http://dx.doi.org/10.1021/acs.inorgchem.6b02378DOI Listing
January 2017
7 Reads
1 Citation
4.762 Impact Factor

Spinning around in Transition-Metal Chemistry.

Acc Chem Res 2016 12 14;49(12):2690-2697. Epub 2016 Nov 14.

Center for Computational Chemistry and Bioinformatics, Faculty of Chemistry, University of Belgrade , Belgrade 11000, Serbia.

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http://dx.doi.org/10.1021/acs.accounts.6b00271DOI Listing
December 2016
2 Reads
2 Citations
22.323 Impact Factor

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

J Am Chem Soc 2016 11 24;138(43):14362-14370. Epub 2016 Oct 24.

School of Chemistry and CRANN/AMBER Nanoscience Institute, Trinity College Dublin, The University of Dublin , College Green, Dublin 2, Ireland.

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http://dx.doi.org/10.1021/jacs.6b08406DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5119486PMC
November 2016
6 Reads
1 Citation
12.113 Impact Factor

Reactivity of an Fe-Oxo Complex with Protons and Oxidants.

J Am Chem Soc 2016 10 30;138(40):13143-13146. Epub 2016 Sep 30.

Department of Chemistry, University of California , Irvine, California 92697, United States.

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http://dx.doi.org/10.1021/jacs.6b07633DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5110122PMC
October 2016
6 Reads
3 Citations
12.113 Impact Factor

Summary and Outlook

Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity

http://www.scopus.com/inward/record.url?eid=2-s2.0-84958652336&partnerID=MN8TOARS

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2015

General Introduction to Spin States

Spin States in Biochemistry and Inorganic Chemistry: Influence on Structure and Reactivity

http://www.scopus.com/inward/record.url?eid=2-s2.0-84958628287&partnerID=MN8TOARS

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2015
1 Read

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

J Chem Inf Model 2015 Jul 1;55(7):1508. Epub 2015 Jul 1.

†Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, 17071 Girona, Spain.

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http://dx.doi.org/10.1021/acs.jcim.5b00390DOI Listing
July 2015
3 Reads
1 Citation
3.740 Impact Factor

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

Chemistry 2015 Feb 22;21(9):3785-90. Epub 2015 Jan 22.

School of Chemistry and CRANN/AMBER Nanoscience Institute, The University of Dublin, Trinity College, College Green, Dublin 2 (Ireland).

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http://doi.wiley.com/10.1002/chem.201406485
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http://dx.doi.org/10.1002/chem.201406485DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC4401485PMC
February 2015
7 Reads
2 Citations
5.731 Impact Factor

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

Org Biomol Chem 2014 Jul;12(26):4691-700

Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, VU University Amsterdam, De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands. C.

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http://dx.doi.org/10.1039/c4ob00427bDOI Listing
July 2014
2 Reads
2 Citations
3.562 Impact Factor

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

Chem Soc Rev 2014 Jul;43(14):5089-105

Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, Campus Montilivi, Facultat de Ciències, 17071 Girona, Spain.

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http://dx.doi.org/10.1039/c4cs00040dDOI Listing
July 2014
11 Reads
4 Citations
33.383 Impact Factor

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

Chemistry 2014 Apr 2;20(16):4583-90. Epub 2014 Apr 2.

Institut de Química Computacional i Catàlisi and Dept. de Química, Universitat de Girona, Campus de Montilivi, 17071 Girona, Catalonia (Spain); Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Km 6 Antigua Carretera a Progreso. Apdo. Postal 73, Cordemex, 97310, Mérida, Yuc. (México).

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http://dx.doi.org/10.1002/chem.201304685DOI Listing
April 2014
1 Read
1 Citation
5.731 Impact Factor

Electronic structure investigation and parametrization of biologically relevant iron-sulfur clusters.

J Chem Inf Model 2014 Feb 6;54(2):613-20. Epub 2014 Feb 6.

Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona , 17071 Girona, Spain.

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http://dx.doi.org/10.1021/ci400718mDOI Listing
February 2014
8 Reads
3 Citations
3.740 Impact Factor

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

Chemphyschem 2014 Jan 22;15(1):219-28. Epub 2013 Nov 22.

Dipartimento di Scienze Chimiche, Università degli Studi di Padova, Via Marzolo 1, 35129 Padova (Italy).

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http://dx.doi.org/10.1002/cphc.201300934DOI Listing
January 2014
1 Read
1 Citation
3.420 Impact Factor

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.

Inorg Chem 2013 Dec 19;52(23):13415-23. Epub 2013 Nov 19.

Center for Chemistry, IHTM and ‡Faculty of Chemistry, University of Belgrade , Studentski trg 12-16, Belgrade, Serbia.

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http://dx.doi.org/10.1021/ic401752nDOI Listing
December 2013
4 Reads
4.762 Impact Factor

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

Chem Commun (Camb) 2013 Oct;49(78):8767-9

Inst. de Química Computacional i Catàlisi (IQCC) and Dept. de Química, Univ. Girona, Campus Montilivi, 17071 Girona, Spain.

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http://dx.doi.org/10.1039/c3cc44505dDOI Listing
October 2013
9 Reads
6.834 Impact Factor

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

Chemistry 2013 Oct 13;19(44):14931-40. Epub 2013 Sep 13.

Institut de Química Computacional i Catàlisi (IQCC) and Departament de Química, Universitat de Girona, Campus de Montilivi, 17071 Girona, Catalonia (Spain), Fax: (+34) 972-418-356.

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http://dx.doi.org/10.1002/chem.201302202DOI Listing
October 2013
13 Reads
1 Citation
5.731 Impact Factor

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

J Phys Chem A 2013 Oct 20;117(40):10462-9. Epub 2013 Sep 20.

Departamento de Farmacia, Universidad de Guanajuato , Noria Alta s/n, Gto. 36050 Guanajuato, México.

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http://dx.doi.org/10.1021/jp406071dDOI Listing
October 2013
3 Reads
2.693 Impact Factor

Maximum aromaticity as a guiding principle for the most suitable hosting cages in endohedral metallofullerenes.

Angew Chem Int Ed Engl 2013 Aug 10;52(35):9275-8. Epub 2013 Jul 10.

Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Catalonia, Spain.

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http://dx.doi.org/10.1002/anie.201303636DOI Listing
August 2013
6 Reads
1 Citation
11.261 Impact Factor

Benchmark study on the smallest bimolecular nucleophilic substitution reaction: H⁻+CH₄-->CH₄+H⁻.

Molecules 2013 Jul 3;18(7):7726-38. Epub 2013 Jul 3.

Institució Catalana de Recerca i Estudis Avançats-ICREA, Pg. Lluís Companys 23, 08010 Barcelona, Spain.

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http://dx.doi.org/10.3390/molecules18077726DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6270058PMC
July 2013
6 Reads
1 Citation
2.420 Impact Factor

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

Authors:
Marcel Swart

Chem Commun (Camb) 2013 Jul;49(59):6650-2

Institut de Química Computacional i Catàlisi (IQCC) and Dept. de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Spain.

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http://dx.doi.org/10.1039/c3cc42200cDOI Listing
July 2013
4 Reads
5 Citations
6.834 Impact Factor

Intramolecular halogen-halogen bonds?

Phys Chem Chem Phys 2013 Jul 10;15(27):11543-53. Epub 2013 Jun 10.

Institut de Química Computational i Catàlisi and Departament de Química, Universitat de Girona, Campus Montilivi, ES-17071 Girona, Spain.

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http://dx.doi.org/10.1039/c3cp50962aDOI Listing
July 2013
5 Reads
4.493 Impact Factor

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.

Phys Chem Chem Phys 2013 May;15(18):6631-9

Center for Chemistry, IHTM, University of Belgrade, Studentski trg 12-16, 11000 Belgrade, Serbia.

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http://dx.doi.org/10.1039/c2cp43735jDOI Listing
May 2013
4 Reads
1 Citation
4.493 Impact Factor

Diels-Alder and retro-Diels-Alder cycloadditions of (1,2,3,4,5-pentamethyl)cyclopentadiene to La@C(2v)-C(82): regioselectivity and product stability.

Chemistry 2013 Apr 10;19(14):4468-79. Epub 2013 Feb 10.

Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Catalonia, Spain.

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http://dx.doi.org/10.1002/chem.201203517DOI Listing
April 2013
4 Reads
5.731 Impact Factor

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

Chem Commun (Camb) 2013 Feb 3;49(12):1220-2. Epub 2013 Jan 3.

Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Catalonia, Spain.

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http://dx.doi.org/10.1039/c2cc38390jDOI Listing
February 2013
7 Reads
1 Citation
6.834 Impact Factor

Chemical bonding in supermolecular flowers.

Phys Chem Chem Phys 2012 Nov 17;14(43):14905-10. Epub 2012 Sep 17.

Universidad de Guanajuato, Noria Alta s/n, Guanajuato, Guanajuato, C.P. 36050, México.

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http://dx.doi.org/10.1039/c2cp42045gDOI Listing
November 2012
2 Reads
4.493 Impact Factor

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

Chemistry 2012 Sep 16;18(39):12372-87. Epub 2012 Aug 16.

Department of Zoology, University of Cambridge, Downing Street, Cambridge CB2 3EJ, UK.

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http://dx.doi.org/10.1002/chem.201103593DOI Listing
September 2012
5 Reads
9 Citations
5.731 Impact Factor

Density functional study on UV/VIS spectra of copper-protein active sites: the effect of mutations.

Chem Biodivers 2012 Sep;9(9):1728-38

Institut de Química Computacional & Departament de Química, University of Girona, Campus Montilivi, ES-17071 Girona.

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http://dx.doi.org/10.1002/cbdv.201200058DOI Listing
September 2012
2 Reads
1.515 Impact Factor

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.

Chemistry 2012 Jul 12;18(29):8944-56. Epub 2012 Jun 12.

Department of Chemistry and Biochemistry, University of California, Los Angeles, 607 Charles E. Young Drive, Los Angeles, CA 90095, USA.

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http://dx.doi.org/10.1002/chem.201200940DOI Listing
July 2012
5 Reads
1 Citation
5.731 Impact Factor

The exohedral Diels-Alder reactivity of the titanium carbide endohedral metallofullerene Ti2C2@D(3h)-C78: comparison with D(3h)-C78 and M3N@D(3h)-C78 (M=Sc and Y) reactivity.

Chemistry 2012 Jun 19;18(23):7141-54. Epub 2012 Apr 19.

Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Catalonia, Spain.

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http://dx.doi.org/10.1002/chem.201103701DOI Listing
June 2012
9 Reads
1 Citation
5.731 Impact Factor

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

J Chem Theory Comput 2012 May 6;8(5):1671-83. Epub 2012 Apr 6.

Institut de Química Computacional and Departament de Química, Universitat de Girona , Campus Montilivi, 17071 Girona, Catalonia, Spain.

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http://dx.doi.org/10.1021/ct300044xDOI Listing
May 2012
4 Reads
5.500 Impact Factor

Product formation in the Prato reaction on Sc3N@D(5h)-C80: preference for [5,6]-bonds, and not pyracylenic bonds.

Chem Commun (Camb) 2012 Mar 12;48(19):2486-8. Epub 2012 Jan 12.

Dept. of Chemistry and Biochemistry, UCLA, Los Angeles, CA 90095-1569, USA.

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http://dx.doi.org/10.1039/c2cc17210kDOI Listing
March 2012
4 Reads
6.834 Impact Factor

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

Dalton Trans 2011 Sep 20;40(33):8419-28. Epub 2011 Jul 20.

Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, ES-17071, Girona, Spain.

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http://dx.doi.org/10.1039/c1dt10045aDOI Listing
September 2011
6 Reads
1 Citation
4.200 Impact Factor

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

Chem Commun (Camb) 2011 Jul 25;47(26):7326-8. Epub 2011 May 25.

Theoretical Chemistry and ACMM, VU University, 1081 HV Amsterdam, The Netherlands.

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http://dx.doi.org/10.1039/c0cc04707dDOI Listing
July 2011
1 Read
8 Citations
6.834 Impact Factor

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

Phys Chem Chem Phys 2011 Jun 19;13(22):10449-56. Epub 2011 Apr 19.

Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Spain.

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http://dx.doi.org/10.1039/c1cp20646jDOI Listing
June 2011
3 Reads
4.493 Impact Factor

Dispersion corrections essential for the study of chemical reactivity in fullerenes.

J Phys Chem A 2011 Apr 25;115(15):3491-6. Epub 2011 Mar 25.

Department of Chemistry and Biochemistry, University of California, Los Angeles, Los Angeles, CA 90095-1569, United States.

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http://dx.doi.org/10.1021/jp1091575DOI Listing
April 2011
4 Reads
3 Citations
2.693 Impact Factor

Inter- and intramolecular dispersion interactions.

J Comput Chem 2011 Apr 4;32(6):1117-27. Epub 2010 Nov 4.

Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Spain.

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http://dx.doi.org/10.1002/jcc.21693DOI Listing
April 2011
1 Read
3.590 Impact Factor

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

Phys Chem Chem Phys 2011 Mar 25;13(9):3585-603. Epub 2010 Nov 25.

Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Catalonia, Spain.

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http://dx.doi.org/10.1039/c0cp01594fDOI Listing
March 2011
2 Reads
1 Citation
4.493 Impact Factor

Nuclear shieldings with the SSB-D functional.

J Phys Chem A 2011 Feb 3;115(7):1250-6. Epub 2011 Feb 3.

Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Spain.

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http://dx.doi.org/10.1021/jp108327cDOI Listing
February 2011
4 Reads
2.693 Impact Factor

Magnetizabilities at Self-Interaction-Corrected Density Functional Theory Level.

J Chem Theory Comput 2010 Nov;6(11):3302-11

Institut de Química Computacional, Universitat de Girona, Campus Montilivi, ES-17071 Girona, Spain and Laboratory for Instruction in Swedish, Department of Chemistry, University of Helsinki, FI-00014 Helsinki, Finland.

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http://dx.doi.org/10.1021/ct100235bDOI Listing
November 2010
2 Reads
5.500 Impact Factor

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

J Chem Theory Comput 2010 Oct;6(10):3145-52

Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, E-17071 Girona, Spain, Institució Catalana de Recerca i Estudis Avançats (ICREA), Pg. Lluís Companys 23, E-08010 Barcelona, Spain, and Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling (ACMM), Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands.

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http://dx.doi.org/10.1021/ct100454cDOI Listing
October 2010
1 Read
2 Citations
5.500 Impact Factor

Spin-state-corrected Gaussian-type orbital basis sets.

J Phys Chem A 2010 Jul;114(26):7191-7

Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Spain.

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http://dx.doi.org/10.1021/jp102712zDOI Listing
July 2010
14 Reads
6 Citations
2.693 Impact Factor

Differential stabilization of adenine quartets by anions and cations.

J Biol Inorg Chem 2010 Mar 27;15(3):387-97. Epub 2009 Nov 27.

Fakultät Chemie, Technische Universität Dortmund, Otto-Hahn-Strasse 6, 44221, Dortmund, Germany.

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http://dx.doi.org/10.1007/s00775-009-0611-8DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2830606PMC
March 2010
3 Reads
2.540 Impact Factor

On the mechanism of action of fullerene derivatives in superoxide dismutation.

Chemistry 2010 Mar;16(10):3207-14

Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Spain.

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http://dx.doi.org/10.1002/chem.200902728DOI Listing
March 2010
8 Reads
2 Citations
5.731 Impact Factor

Homolytic versus heterolytic dissociation of alkalimetal halides: the effect of microsolvation.

Chemphyschem 2009 Dec;10(17):2955-65

Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Catalonia, Spain.

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http://dx.doi.org/10.1002/cphc.200900480DOI Listing
December 2009
2 Reads
3.420 Impact Factor

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

Chemistry 2009 Dec;15(47):13111-23

Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Spain.

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http://dx.doi.org/10.1002/chem.200901224DOI Listing
December 2009
4 Reads
1 Citation
5.731 Impact Factor

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

J Chem Phys 2009 Sep;131(9):094103

Departament de Química and Institut de Química Computacional, Universitat de Girona, Campus Montilivi, 17071 Girona, Catalunya, Spain.

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http://dx.doi.org/10.1063/1.3213193DOI Listing
September 2009
5 Reads
6 Citations
2.952 Impact Factor

A ditopic ion-pair receptor based on stacked nucleobase quartets.

Angew Chem Int Ed Engl 2009 ;48(18):3285-7

Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.

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http://dx.doi.org/10.1002/anie.200900057DOI Listing
May 2009
1 Read
8 Citations
11.261 Impact Factor

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

J Comput Chem 2009 Apr;30(5):710-24

REQUIMTE, Departamento de Química, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre 687, P-4169-007 Porto, Portugal.

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http://dx.doi.org/10.1002/jcc.21086DOI Listing
April 2009
1 Read
3 Citations
3.590 Impact Factor

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

Chemistry 2009 ;15(1):209-18

Fakultät Chemie, Technische Universität Dortmund, Otto-Hahn-Strasse 6, 44221 Dortmund, Germany.

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http://dx.doi.org/10.1002/chem.200801476DOI Listing
February 2009
1 Read
5.731 Impact Factor

Stepwise walden inversion in nucleophilic substitution at phosphorus.

Phys Chem Chem Phys 2009 Jan 29;11(2):259-67. Epub 2008 Oct 29.

Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, NL-1081 HV Amsterdam, Netherlands.

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http://dx.doi.org/10.1039/b813152jDOI Listing
January 2009
4 Reads
3 Citations
4.493 Impact Factor

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

J Am Chem Soc 2009 Jan;131(1):129-39

Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Catalonia, Spain.

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January 2009
2 Reads
2 Citations
12.113 Impact Factor

Accurate Spin-State Energies for Iron Complexes.

Authors:
Marcel Swart

J Chem Theory Comput 2008 Dec 7;4(12):2057-66. Epub 2008 Nov 7.

Institució Catalana de Recerca i Estudis Avançats (ICREA), Pg. Lluís Companys 23, 08010 Barcelona, Spain, and Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Spain.

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http://dx.doi.org/10.1021/ct800277aDOI Listing
December 2008
3 Reads
13 Citations
5.500 Impact Factor

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

J Phys Chem A 2008 Jul 24;112(28):6384-91. Epub 2008 Jun 24.

Departament de Química, Institut de Química Computacional, Campus Montilivi, Universitat de Girona, 17071 Girona, Spain.

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http://dx.doi.org/10.1021/jp803441mDOI Listing
July 2008
2 Reads
4 Citations
2.693 Impact Factor

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

J Am Chem Soc 2008 May 16;130(19):6206-14. Epub 2008 Apr 16.

Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Catalonia, Spain.

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http://dx.doi.org/10.1021/ja711167vDOI Listing
May 2008
2 Reads
12.113 Impact Factor

QUILD: QUantum-regions interconnected by local descriptions.

J Comput Chem 2008 Apr;29(5):724-34

Theoretische Chemie, Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands.

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http://dx.doi.org/10.1002/jcc.20834DOI Listing
April 2008
3 Reads
4 Citations
3.590 Impact Factor

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

J Phys Chem B 2008 Feb 1;112(8):2511-23. Epub 2008 Feb 1.

REQUIMTE, Departamento de Química, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre, 687, P-4169-007 Porto, Portugal.

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http://dx.doi.org/10.1021/jp7104665DOI Listing
February 2008
20 Reads
10 Citations

Pi-pi stacking tackled with density functional theory.

J Mol Model 2007 Dec 15;13(12):1245-57. Epub 2007 Sep 15.

Theoretische Chemie, Vrije Universiteit, De Boelelaan 1083, 1081 HV, Amsterdam, The Netherlands.

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http://dx.doi.org/10.1007/s00894-007-0239-yDOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2039870PMC
December 2007
4 Reads
5 Citations

Nucleophilic substitution at phosphorus centers (SN2@p).

Chemphyschem 2007 Dec;8(17):2452-63

Theoretische Chemie, Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands.

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http://dx.doi.org/10.1002/cphc.200700488DOI Listing
December 2007
2 Reads
6 Citations
3.420 Impact Factor

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

J Comput Chem 2007 Jul;28(9):1551-1560

Theoretische Chemie, Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands.

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http://dx.doi.org/10.1002/jcc.20653DOI Listing
July 2007
2 Reads
9 Citations
3.590 Impact Factor

Conformational behavior of basic monomeric building units of glycosaminoglycans: isolated systems and solvent effect.

J Phys Chem B 2007 Mar 13;111(9):2313-21. Epub 2007 Feb 13.

Department of Pharmaceutical Chemistry, Comenius University, Odbojarov 10, SK-83232 Bratislava, Slovakia.

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http://dx.doi.org/10.1021/jp0646271DOI Listing
March 2007
3 Reads
1 Citation

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

J Comput Chem 2006 Oct;27(13):1486-93

Theoretische Chemie, Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands.

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http://dx.doi.org/10.1002/jcc.20431DOI Listing
October 2006
2 Reads
3 Citations
3.590 Impact Factor

Nucleophilic substitution at phosphorus (S(N)2@P): disappearance and reappearance of reaction barriers.

J Am Chem Soc 2006 Aug;128(33):10738-44

Contribution from the Afdeling Theoretische Chemie, Scheikundig Laboratorium der Vrije Universiteit De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands.

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http://dx.doi.org/10.1021/ja0606529DOI Listing
August 2006
2 Reads
10 Citations
12.113 Impact Factor

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

Bioorg Med Chem 2006 Mar 2;14(6):1715-28. Epub 2005 Nov 2.

Comenius University, Department of Pharmaceutical Chemistry, Odbojarov 10, SK-832 32 Bratislava, Slovakia.

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http://dx.doi.org/10.1016/j.bmc.2005.10.020DOI Listing
March 2006
47 Reads
1 Citation
2.793 Impact Factor

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

J Chem Theory Comput 2006 Mar;2(2):281-7

Theoretische Chemie, Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands.

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http://dx.doi.org/10.1021/ct0502460DOI Listing
March 2006
2 Reads
6 Citations
5.500 Impact Factor

Study of Hg22+ and complexes of NpO2+ and UO22+ in solution. examples of cation-cation interactions.

Inorg Chem 2005 Oct;44(20):6975-82

Department of Chemistry and Biochemistry, Auburn University, Alabama 36849, USA.

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http://dx.doi.org/10.1021/ic050224oDOI Listing
October 2005
8 Reads
4.762 Impact Factor

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

J Am Chem Soc 2005 Aug;127(31):11019-28

DelftChemTech, Section Opto-Electronic Materials, Delft University of Technology, Mekelweg 15, 2629 JB Delft, The Netherlands.

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http://dx.doi.org/10.1021/ja051729gDOI Listing
August 2005
4 Reads
2 Citations
12.113 Impact Factor

Calculation of the redox potential of the protein azurin and some mutants.

Chembiochem 2005 Apr;6(4):738-46

Leiden Institute of Chemistry, Gorlaeus Laboratories, Einsteinweg 55, 2333 CC Leiden, The Netherlands.

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http://dx.doi.org/10.1002/cbic.200400244DOI Listing
April 2005
6 Reads
9 Citations
3.090 Impact Factor

Multicomponent synthesis of 2-imidazolines.

J Org Chem 2005 Apr;70(9):3542-53

Department of Chemistry, Faculty of Sciences, Vrije Universiteit Amsterdam, De Boelelaan 1083, 1081 HV, Amsterdam, The Netherlands.

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http://dx.doi.org/10.1021/jo050132gDOI Listing
April 2005
4 Reads
8 Citations
4.721 Impact Factor

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

J Chem Phys 2005 Jan;122(3):34103

Theoretical Chemistry, Materials Science Centre, Rijksuniversiteit Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands.

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http://dx.doi.org/10.1063/1.1831271DOI Listing
January 2005
6 Reads
1 Citation
2.952 Impact Factor

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

J Am Chem Soc 2004 Dec;126(51):16718-9

Afdeling Theoretische Chemie, Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, NL-1081 HV Amsterdam, The Netherlands.

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http://dx.doi.org/10.1021/ja045276bDOI Listing
December 2004
5 Reads
12 Citations
12.113 Impact Factor

Active site modeling in copper azurin molecular dynamics simulations.

J Mol Model 2004 Feb 23;10(1):25-31. Epub 2003 Dec 23.

Dipartimento di Fisica and Unità INFM, Laboratorio di Biofisica Molecolare, Università della Calabria, Ponte P. Bucci, Cubo 30C, 87030 Rende CS, Italy.

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http://dx.doi.org/10.1007/s00894-003-0165-6DOI Listing
February 2004
1 Read
5 Citations

Top co-authors

Josep M Luis
Josep M Luis

Universitat de Girona

11
Mikael P Johansson
Mikael P Johansson

University of Helsinki

5
Alexandra T P Carvalho
Alexandra T P Carvalho

Hospital Prof. Doutor Fernando Fonseca

5