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Results: 1868

Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
A new all-round density functional based on spin states and S[sub N]2 barriers
J. Chem. Phys., 2009, 131, 094103
DOI: 10.1063/1.3213193
OpenAccess: –
Keywords: Spin states

István Mayer, Pedro Salvador
Effective atomic orbitals for fuzzy atoms
J. Chem. Phys., 2009, 130, 234106
DOI: 10.1063/1.3153482

David Asturiol, Miquel Duran, Pedro Salvador
Intramolecular Basis Set Superposition Error Effects on the Planarity of DNA and RNA Nucleobases
J. Chem. Theory Comput., 2009, 5, 2574-2581
DOI: 10.1021/ct900056u

Frank Wallrapp, Alexander A. Voityuk, Victor Guallar
Solvent Effects on Donor−Acceptor Couplings in Peptides. A Combined QM and MD Study
J. Chem. Theory Comput., 2009, 5, 3312-3320
DOI: 10.1021/ct900377j

Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
Switching between OPTX and PBE exchange functionals
J. Comp. Meth. Sci. Engin., 2009, 9, 69-77
DOI: 10.3233/JCM-2009-0230

Ramon Carbó-Dorca, Ana Gallegos, Ángel J. Sánchez
Notes on quantitative structure-properties relationships (QSPR) (1): A discussion on a QSPR dimensionality paradox (QSPR DP) and its quantum resolution
J. Comput. Chem., 2009, 30, 1146-1159
DOI: 10.1002/jcc.21145
OpenAccess: –
Keywords: Molecular similarity

Ramon Carbó-Dorca, AnaGallegos Saliner
Notes on quantitative structure-properties relationships (QSPR) part 2: The role of the number of atoms as a molecular descriptor
J. Comput. Chem., 2009, 30, 2099-2104
DOI: 10.1002/jcc.21208
OpenAccess: –
Keywords: Molecular similarity

Albert Poater, Ana Gallegos Saliner, Ramon Carbó-Dorca, Jordi Poater, Miquel Solà, Luigi Cavallo, Andrew P. Worth
Modeling the structure-property relationships of nanoneedles: A journey toward nanomedicine
J. Comput. Chem., 2009, 30, 275-284
DOI: 10.1002/jcc.21041

J. Oscar C. Jiménez-Halla, Eduard Matito, Lluís Blancafort, Juvencio Robles, Miquel Solà
Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts
J. Comput. Chem., 2009, 30, 2764-2776
DOI: 10.1002/jcc.21291

Alexandra T. P. Carvalho, Pedro A. Fernandes, Marcel Swart, Joost N. P. Van Stralen, F. Matthias Bickelhaupt, Maria J. Ramos
Role of the variable active site residues in the function of thioredoxin family oxidoreductases
J. Comput. Chem., 2009, 30, 710-724
DOI: 10.1002/jcc.21086
OpenAccess: –
Keywords: Molecular Dynamics simulations