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DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
(American Institute of Physics, 2020-03)
DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various methods approximating density ...
Another Coarse Grain Model for Aqueous Solvation: WAT FOUR?
(American Chemical Society, 2010-11)
Biological processes occur on space and time scales that are often unreachable for fully atomistic simulations. Therefore, simplified or coarse grain (CG) models for the theoretical study of these systems are frequently ...
Monte Carlo simulations of n-butane and n-octane adsorbed onto graphite and a molecular model of activated carbon
(Springer, 2019-10)
In this work we report results of Monte Carlo simulations of n-butane and n-octane adsorbed onto graphite and a molecular model of activated carbon, with the aim to provide simplified models that will allow the study of ...
Trimetallic nanostructures: The case of AgPd-Pt multiply twinned nanoparticles
(Royal Society of Chemistry, 2013-10)
We report the synthesis, structural characterization, and atomistic simulations of AgPd-Pt trimetallic (TM) nanoparticles. Two types of structure were synthesized using a relatively facile chemical method: multiply twinned ...
Shock-induced plasticity in nanocrystalline iron: Large-scale molecular dynamics simulations
(American Physical Society, 2020-07)
Large-scale nonequilibrium molecular dynamics (MD) simulations of shock waves in nanocrystalline iron show evidence of plasticity before the polymorphic transformation takes place. The atomistic structure in the shock ...
Interaction of glycine, lysine, proline and histidine with dipalmitoylphosphatidylcholine lipid bilayers: a theoretical and experimental study
(Royal Society of Chemistry, 2015-05)
The interaction of unblocked glycine, lysine, proline, and histidine (in their three forms, namely two tautomers and the protonated form) with a dipalmitoylphosphatidylcholine (DPPC) bilayer was assessed using extensive ...
Plasmon-induced hot-carrier generation differences in gold and silver nanoclusters
(Royal Society of Chemistry, 2019-05)
In the last thirty years, the study of plasmonic properties of noble metal nanostructures has become a very dynamic research area. The design and manipulation of matter in the nanometric scale demands a deep understanding ...
A sumatriptan coarse-grained model to explore different environments: interplay with experimental techniques
(Springer, 2018-07)
In this work, we developed a coarse-grained model of sumatriptan suitable for extensive molecular dynamics simulations. First, we confirmed the interfacial distribution of this drug in bilayers through cryogenic transmission ...
Individuo social y autonomía en Marx
(1998)
In this paper I Claim that we can find in Marx's social and political theory a radical ontological turn that separates him from the former perspectives of contractualism and Hegel. The Marxian nodal conception of the ...
Propiedades termodinámicas de sistemas acuosos en la escala nanoscópicaThermodynamic properties of aqueous systems in the nanoscopic scale
(2018-12-14)
Thermodynamic properties of aqueous systems in nanoscopic scaleIn the present thesis, the thermodynamical properties of aqueous systems in the nanos-cale regime were investigated. In particular, the following phenomena ...