Publications

More filters

Results: 1751

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

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

David Asturiol, Benjamin Lasorne, Michael A. Robb, Lluís Blancafort
Photophysics of the ,* and n,* States of Thymine: MS-CASPT2 Minimum-Energy Paths and CASSCF on-the-Fly Dynamics
J. Phys. Chem. A, 2009, 113, 10211-10218
DOI: 10.1021/jp905303g

O. Loboda, R. Zalesńny, A. Avramopoulos, Josep M. Luis, Bernard Kirtman, N. Tagmatarchis, H. Reis, M.G. Papadopoulos
Linear and Nonlinear Optical Properties of [60]Fullerene Derivatives
J. Phys. Chem. A, 2009, 113, 1159-1170
DOI: 10.1021/jp808234x
OpenAccess: –
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties