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Results: 874

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
Keywords: Spin states

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

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

Sílvia Osuna, Miquel Torrent-Sucarrat, Christopher P. Ewels, Miquel Solà, Paul Geerlings, Gregory Van Lier
Local Aromaticity of Pristine and Fluorinated Carbon Nanotubes
J. Nanosci. Nanotech., 2009, 9, 6078-6083
DOI: 10.1166/jnn.2009.1570

Marta Izquierdo, Sílvia Osuna, Salvatore Filippone, Angel Martín-Domenech, Miquel Solà, Nazario Martín
H-Bond-Assisted Regioselective (cis-1) Intramolecular Nucleophilic Addition of the Hydroxyl Group to [60]Fullerene
J. Org. Chem., 2009, 74, 1480-1487
DOI: 10.1021/jo802152x

Marcin Palusiak, Sílvia Simon, Miquel Solà
Interplay between Intramolecular Resonance-Assisted Hydrogen Bonding and Local Aromaticity. II. 1,3-Dihydroxyaryl-2-aldehydes
J. Org. Chem., 2009, 74, 2059-2066
DOI: 10.1021/jo802498h

Marta Izquierdo, Silvia Osuna, Salvatore Filippone, Angel Martín-Domenech, Miquel Solà, Nazario Martín
Regioselective Intramolecular Nucleophilic Addition of Alcohols to C-60: One-Step Formation of a cis-1 Bicyclic-Fused Fullerene
J. Org. Chem., 2009, 74, 6253-6259
DOI: 10.1021/jo901171r

Juan Luis Delgado, Sílvia Osuna, Pierre-Antoine Bouit, Roberto Martínez-Alvarez, Eva Espíldora, Miquel Solà, Nazario Martín
Competitive Retro-Cycloaddition Reaction in Fullerene Dimers Connected through Pyrrolidinopyrazolino Rings
J. Org. Chem., 2009, 74, 8174-8180
DOI: 10.1021/jo901644b