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Results: 125

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/c1cp20646j
Keywords: 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

Sílvia Osuna, Marcel Swart, Miquel Solà
On the Mechanism of Action of Fullerene Derivatives in Superoxide Dismutation
Chem-Eur J., 2010, 16, 3207-3214
DOI: 10.1002/chem.200902728
Keywords: Homogeneous catalysis

Sílvia Osuna, Marcel Swart, Miquel Solà
Reactivity and Regioselectivity of Noble Gas Endohedral Fullerenes Ng@C60 and Ng2@C60 (Ng=He-Xe)
Chem-Eur J., 2010, 16, 3878-3878
DOI: 10.1002/chem.201090060

T. van der Wijst, B. Lippert, Marcel Swart, C. Fonseca Guerra, F. Matthias Bickelhaupt
Differential stabilization of adenine quartets by anions and cations
J Biol Inorg Chem, 2010, 15, 387-397
DOI: 10.1007/s00775-009-0611-8

Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Method, Algorithm and Numerical Accuracy
J. Chem. Theory Comput., 2010, 6, 3145-3152
DOI: 10.1021/ct100454c

Mikael P. Johansson, Marcel Swart
Magnetizabilities at Self-Interaction-Corrected Density Functional Theory Level
J. Chem. Theory Comput., 2010, 6, 3302-3311
DOI: 10.1021/ct100235b

Marcel Swart, Mireia Güell, Josep M. Luis, Miquel Solà
Spin-State-Corrected Gaussian-Type Orbital Basis Sets
J. Phys. Chem. A, 2010, 114, 7191-7197
DOI: 10.1021/jp102712z
Keywords: Spin states