Results: 131
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/C1DT10045AKeywords: 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
Lluís Armangué, Miquel Solà, Marcel Swart
Nuclear Shieldings with the SSB-D Functional
J. Phys. Chem. A, 2011, 115, 1250-1256
DOI: 10.1021/jp108327c
Sílvia Osuna, Marcel Swart, Miquel Solà
Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes
J. Phys. Chem. A, 2011, 115, 3491-3496
DOI: 10.1021/jp1091575
Marcel Swart, Mireia Güell, Miquel Solà
A multi-scale approach to spin crossover in Fe(ii) compounds
Phys. Chem. Chem. Phys., 2011, 13, 10449-10456
DOI: 10.1039/c1cp20646jKeywords: Spin states
Sílvia Osuna, Marcel Swart, Miquel Solà
The reactivity of endohedral fullerenes. What can be learnt from computational studies?
Phys. Chem. Chem. Phys., 2011, 13, 3585-3603
DOI: 10.1039/c0cp01594f