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Seniority number in spin-adapted spaces and compactness of configuration interaction wave functions
(American Institute of Physics, 2013-08-23)
This work extends the concept of seniority number, which has been widely used for classifying N-electron Slater determinants, to wave functions of N electrons and spin S, as well as to N-electron spin-adapted Hilbert ...
Differential interaction of antimicrobial peptides with lipid structures studied by coarse-grained molecular dynamics simulations
(Molecular Diversity Preservation International, 2017-10)
In this work; we investigated the differential interaction of amphiphilic antimicrobial peptides with 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) lipid structures by means of extensive molecular dynamics ...
El ion molecular exótico h3+ 4 en un campo magnético intensoEl ion molecular exótico h3+ 4 en un campo magnético intenso
(Revista Mexicana de Física, 2009)
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 ...
Identification of a New Hormone-Binding Site on the Surface of Thyroid Hormone Receptor
(Endocrine SocWashingtonEUA, 2014)
Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods
(Springer, 2016-06)
The coefficients of full configuration interaction wave functions (FCI) for N-electron systems expanded in N-electron Slater determinants depend on the orthonormal one-particle basis chosen although the total energy remains ...
Configurational behavior and conductance of alkanedithiol molecular wires from accelerated dynamics simulations
(American Chemical Society, 2012-11)
An accelerated dynamics scheme is employed to sample the configurational space of a system consisting of an alkanedithiol molecule confined to the gap between a metal tip and a perfect metal surface. With this information ...
Graphene to fluorographene and fluorographane: A theoretical study
(2013-01-25)
We report here a fully reactive molecular dynamics study on the structural and dynamical aspects of the fluorination of graphene membranes (fluorographene). Our results show that fluorination tends to produce defective ...