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Improved atomistic Monte Carlo models based on ab-initio -trained neural networks: Application to FeCu and FeCr alloys
(American Physical Society, 2017-06)
We significantly improve the physical models underlying atomistic Monte Carlo (MC) simulations, through the use of ab initio fitted high-dimensional neural network potentials (NNPs). In this way, we can incorporate energetics ...
Predicting the vibrational contribution to thermal and EOS properties of Ni3X (X=In,Sn) intermetallic compounds
(Pergamon-Elsevier Science Ltd, 2020-09)
Two computational approaches to the vibrational part of thermal properties and equation-of-state parameters of the Ni3Sn(hP8), Ni3Sn(cP4), Ni3In(hP8) and Ni3In(cP4) intermetallic phases, of interest in the study of lead-free ...
The intramolecular conversion of monothioformic acid: An ab initio study
(1987)
A complete description of the rotational isomerism of monothioformic acid is presented. Ab initio results concerning the barrier heights and the energy difference between the stable isomers are in good agreement with the ...
Thermodynamic properties of Pt nanoclusters: an ab initio study
(Centro Atómico Bariloche, 2019)
Nanoparticles (NPs) and subnanometer clusters exhibit novel physical andchemical properties that differ significantly from their counterpart bulkmaterials. This is mainly originatedfrom the large fraction of subordinated ...
Cohesive properties of (Cu,Ni)-(In,Sn) intermetallics: Database, electron-density correlations and interpretation of bonding trends
(Pergamon-Elsevier Science Ltd, 2016-01)
This paper presents a systematic and comparative study of the composition and volume dependence of the cohesive properties for a large group of Me-X intermetallic phases (IPs) with Me=Cu,Ni and X=In,Sn, which are of interest ...
Cohesive Properties of Cu-X and Ni-X (In, Sn) Intermetallics: Ab Initio Systematics, Correlations and “Universality” Features
(Springer, 2017-06-15)
This paper reports an analysis of the systematics of cohesive properties and equation-of-state parameters for a large number of stable, metastable and hypothetical binary MeaXb type phases formed by Me = Cu, Ni with X = In, ...
Exploring the binding mechanism of Guaijaverin to human serum albumin: Fluorescence spectroscopy and computational approach
(Pergamon-Elsevier B.V. Ltd, 2012-11-01)
The Guaijaverin (Gua) is a polyphenolic substance which exhibits some pharmacological activities such as antibacterial and antioxidant activities. Here we have investigated the binding of Gua with human serum albumin (HSA) ...
Exploring the binding mechanism of Guaijaverin to human serum albumin: Fluorescence spectroscopy and computational approach
(Pergamon-Elsevier B.V. Ltd, 2012-11-01)
The Guaijaverin (Gua) is a polyphenolic substance which exhibits some pharmacological activities such as antibacterial and antioxidant activities. Here we have investigated the binding of Gua with human serum albumin (HSA) ...
Diffusion behavior of Cr diluted in bcc and fcc Fe: Classical and quantum simulation methods
(Elsevier Science Sa, 2015-07)
Abstract We characterize the atomic mobility behavior driven by vacancies, in bcc and fcc Fe-Cr diluted alloys, using a multi-frequency model. We calculate the full set of the Onsager coefficients and the tracer self and ...