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Contaminants in suspended gold chains: An ab initio molecular dynamics study
(American Physical SocCollege PkEUA, 2004)
Tetrahydroisoquinolines acting as dopaminergic ligands: a molecular modeling study using MD simulations and QM calculations
(Springer Verlag Berlín, 2012-02)
A molecular modeling study on 16 1-benzyl tetrahydroisoquinolines (BTHIQs) acting as dopaminergic ligands was carried out. By combining molecular dynamics simulations with ab initio and density functional theory (DFT) ...
Ab initio molecular dynamics study of small alkali metal clusters
(2014)
In this work, the dynamics of the clusters of the type M3 with M a metal alkaline atom from Li to Cs have been studied. Other heteroatomic mixed clusters like LiNaK and one bigger cluster, Na7, have also been studied. It ...
Ab Initio Molecular Dynamics Simulations of Ti-2 on C-20 Collisions and C20Ti2 Configurations
(ACS Publications, 2013-02-28)
The dynamics of the collision process of a titanium dimer against a C-20 nanocluster in the bowl configuration is simulated by means ab initio molecular dynamics, focusing our interest on the first steps to synthesize ...
Ab initio molecular dynamics simulations of Ti2 on C 20 collisions and C20Ti2 configurations
(2013)
The dynamics of the collision process of a titanium dimer against a C 20 nanocluster in the bowl configuration is simulated by means ab initio molecular dynamics, focusing our interest on the first steps to synthesize ...
Amorphous HfO(2) and Hf(1-x)Si(x)O via a melt-and-quench scheme using ab initio molecular dynamics
(AMER PHYSICAL SOC, 2008)
We have performed ab initio molecular dynamics simulations to generate an atomic structure model of amorphous hafnium oxide (a-HfO(2)) via a melt-and-quench scheme. This structure is analyzed via bond-angle and partial ...
Density functional theory and ab initio molecular dynamics study of NO adsorption on Pd(111) and Pt(111) surfaces
(AMER PHYSICAL SOC, 2010)
The origin of the unique geometry for nitric oxide (NO) adsorption on Pd(111) and Pt(111) surfaces as well as the effect of temperature were studied by density functional theory calculations and ab initio molecular dynamics ...
Experimental and theoretical studies on the rotational barrier of 1-acyl- and 1-alkoxycarbonyl-2-pyrrolines
(Elsevier Science BvAmsterdamHolanda, 2002)
Proton Displacements Coupled to Primary Electron Transfer in the Rhodobacter Sphaeroides Reaction Center
(American Chemical Society, 2013-05)
Using first-principles molecular dynamics (AIMD) and constrained density functional theory (CDFT) we identify the pathway of primary electron transfer in the R. Sphaeroides reaction center from the special pair excited ...
van der Waals potential barrier for cobaltocene encapsulation into single-walled carbon nanotubes: classical molecular dynamics and ab initio study
(Taylor & Francis LtdAbingdonInglaterra, 2011)