Ab initio Molecular Dynamics
Collective ionic dynamics in the liquid Na Cs alloy: An ab initio molecular dynamics study
14
Microscopic dynamics in the liquid Li Na alloy: An ab initio molecular dynamics study
14
Structural, dynamic, and electronic properties of liquid tin: An ab initio molecular dynamics study
13
Elucidating catalytic mechanisms of glycoside hydrolases and transferases by means of ab initio molecular dynamics simulations
167
5. ESTUDIO TEÓRICO DE LAS PROPIEDADES MOLECULARES Y GLOBALES DE LOS LÍQUIDOS.
5
Estudios AB Initio de las interacciones electronicas y estructurales de nano hibridos organico minerales
109
Ab initio studies of propene epoxidation on oxidized silver surfaces
8
Ab initio analysis of superstructures revealed by STM on bilayer graphene
9
Beyond Jablonski diagrams in organic systems: ab initio studies of substituted benzene derivatives
238
Physical and chemical characterization of Pt12 nCun clusters via ab initio calculations
8
Ab initio electronic structure calculations for metallic intermediate band formation in photovoltaic materials
10
ARCIMBOLDO, a supercomputing method for crystallographic ab initio protein structure solution below atomic resolution
119
Estudio de las transiciones vibrónicas del radical CH, en el medio interestelar
53
Self Assembly behavior of amphiphilic janus dendrimers in water: a combined experimental and coarse grained molecular dynamics simulation approach
113
Desarrollo bioinformático y modelado in silico para el análisis del ajuste inducido en las enzimas citocromo P450
110
Estudi de la reactivitat de catalases mitjançant dinàmica molecular ab initio
371
Is spillover relevant for hydrogen adsorption and storage in porous carbons doped with palladium nanoparticles?
28
The role of d orbital polarization on rhodium cluster collisions
7
Diseño de nuevos materiales duros por métodos AB Initio
80
Propiedades estructurales y dinámicas del Berilio, Calcio y Bario líquidos. Un estudio de dinámica molecular ab initio sin orbitales (OF-AIMD)
81