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Results: 115

Jordi Poater, Marcel Swart, Célia Fonseca Guerra, F. Matthias Bickelhaupt
Solvent effects on hydrogen bonds in WatsonCrick, mismatched, and modified DNA base pairs
Computational and Theoretical Chemistry, 2012, 998, 57-63
DOI: 10.1016/j.comptc.2012.06.003

Marc Garcia-Borràs, Adrian Romero-Rivera, Sílvia Osuna, Josep M. Luis, Marcel Swart, Miquel Solà
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, 8, 1671-1683
DOI: 10.1021/ct300044x

Jordi Poater, Marcel Swart and Miquel Solà
An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions
J. Mex. Chem. Soc., 2012, 56, 311 – 315
DOI: ISSN 1870-249X

Abril C. Castro, Mikael P. Johansson, Gabriel Merino, Marcel Swart
Chemical bonding in supermolecular flowers
Phys. Chem. Chem. Phys., 2012, 14, 14905-14910
DOI: 10.1039/c2cp42045g

Alex Domingo, Antonio Rodríguez-Fortea, Marcel Swart, Coen de Graaf, Ria Broer
Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field
Phys. Rev. B, 2012, 85, 155143
DOI: 10.1103/PhysRevB.85.155143

Jordi Poater, Marcel Swart, Célia Fonseca Guerra, F. Matthias Bickelhaupt
Selectivity in DNA replication. Interplay of steric shape, hydrogen bonds, -stacking and solvent effects
Chem. Commun., 2011, 47, 7326-7328
DOI: 10.1039/c0cc04707d

Mikael P. Johansson, Marcel Swart
Subtle effects control the polymerisation mechanism in α-diimine iron catalysts
Dalton Trans., 2011, 40, 8419-8428
DOI: 10.1039/C1DT10045A
Keywords: Homogeneous catalysis

Eugeni Roura, Brooke Humphrey, Kirk Klasing, Marcel Swart
Is the pig a good umami sensing model for humans? A comparative taste receptor study
Flavour Fragr. J., 2011, 26, 282-285
DOI: 10.1002/ffj.2057

Marcel Swart, Piet TH. Van Duijnen
Atomic radii in molecules for use in a polarizable force field
Int. J. Quantum Chem., 2011, 111, 1763-1772
DOI: 10.1002/qua.22855

Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
Inter- and intramolecular dispersion interactions
J. Comput. Chem., 2011, 32, 1117-1127
DOI: 10.1002/jcc.21693

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