Hydrogen confined in single-wall carbon nanotubes: Anisotropy effects on ro-vibrational quantum levels.
Hydrogen confined in single-wall carbon nanotubes: Anisotropy effects on ro-vibrational quantum levels J. Suárez, F. Huarte-Larrañaga. J. Chem. Phys. 137 (2012) 064320. Energy spectrum pf the H2 molecule in […]
Competitive Role of CH4-CH4 and CH-π interactions in the C6H6–(CH4)n aggregates: The transition from dimmers to cluster features.
Competitive Role of CH4-CH4 and CH-π interactions in the C6H6–(CH4)n aggregates: The transition from dimmers to cluster features M. Albertí, A. Aguilar, J.M. Lucas, F. Pirani. J. Phys. Chem. […]
The Large Scale Conformational Change of the Human DPP III−Substrate Prefers the “Closed” Form.
The Large Scale Conformational Change of the Human DPP III−Substrate Prefers the “Closed” Form A. Tomic, M. González, S. Tomic. J. Chem. Inf. Model., 52 (2012) 1583. Initial […]
Dynamics of the oxygen molecules scattered from graphite (0001) surface and comparison with experimental data.
Dynamics of the oxygen molecules scattered from graphite (0001) surface and comparison with experimental data V. Morón, L. Martin-Gondre, P. Gamallo, R. Sayós. J. Phys. Chem. C 116 (2012) […]
Effects of Dymethyl Sulfoxide in Cholesterol-Containing Lipid Membranes: A Comparative Study of Exeriments In Silico and with Cells.
Effects of Dymethyl Sulfoxide in Cholesterol-Containing Lipid Membranes: A Comparative Study of Exeriments In Silico and with Cells M-A. de Ménorval, LL.M. Mir, M.L. Fernández, R. Reigada.PLoS One, 7 […]
The reaction coordinate of a bacterial GH47 α-mannosidase: a combined quantum mechanical and structural approach.
The reaction coordinate of a bacterial GH47 α-mannosidase: a combined quantum mechanical and structural approach A. J. Thompson, J. Dabin, J. Iglesias-Fernández, A. Ardèvol, Z. Dinev, S. J. Williams, […]
Molecular Determinants of Bim(BH3) Peptide Binding to Pro-Survival Proteins.
Molecular Determinants of Bim(BH3) Peptide Binding to Pro-Survival Proteins L. Delgado-Soler, M. Pinto, K. Tanaka-Gil , J. Rubio-Martinez. J. Chem. Inf. Model., 52 (2012) 2107. The Bcl-2 family proteins […]
Molecular dynamics simulation of the spherical electrical double layer of a soft nanoparticle. Effect of the surface and counterion valence.
Molecular dynamics simulation of the spherical electrical double layer of a soft nanoparticle. Effect of the surface and counterion valence M. Nedyalkova, S. Madurga, S. Pisov, I. Pastor, E. […]
Disruption of the Chemical Environment and Electronic Structure in p-Type Cu2O Films by Alkaline Doping.
Disruption of the Chemical Environment and Electronic Structure in p-Type Cu2O Films by Alkaline Doping F. Caballero-Briones, A. Palacios-Padros, O. Calzadilla, I. de P. R. Moreira, F. Sanz, J. […]
Formation of one-dimensional electronic states along the step edges of CeO2(111).
Formation of one-dimensional electronic states along the step edges of CeO2(111) N. Nilius, S.M. Kozlov, J.-F. Jerratsch, M. Baron, X. Shao, F. Viñes, S. Shaikhutdinov, K.M. Neyman, H.-J. Freund. […]