Results 31 to 40 of about 921,873 (354)
Journal of Chemical Physics, 2020 DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations.
B. Hourahine +38 more
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Basics of the density functional theory
AIMS Materials Science, 2017 The density functional theory (DFT) established itself as a well reputed way to compute the electronic structure in most branches of chemistry and materials science.
Jean-Louis Bretonnet
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Current-density functional theory for bosonic superfluids
Journal of Physics Communications, 2023 A finite-temperature current-density functional theory for bosonic superfluids (sf-CDFT) in the thermal equilibrium state is proposed herein. In the sf-CDFT, hydrodynamic physical quantities, such as particle number density, current density, and the ...
Tomoya Aizawa +2 more
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Classical dynamical density functional theory: from fundamentals to applications [PDF]
Advances in Physics, 2020 Classical dynamical density functional theory (DDFT) is one of the cornerstones of modern statistical mechanics. It is an extension of the highly successful method of classical density functional theory (DFT) to nonequilibrium systems.
Michael te Vrugt +2 more
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Density Functional Theory for Electrocatalysis
Energy & Environmental Materials, 2021 It is a considerably promising strategy to produce fuels and high‐value chemicals through an electrochemical conversion process in the green and sustainable energy systems.
Xiaobin Liao +7 more
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New Journal of Physics, 2021 The reduced density matrix functional theory (RDMFT) is a remarkable tool for studying properties of ground states of strongly interacting quantum many body systems.
Tomasz Maciążek
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Density functional theory of electrowetting [PDF]
Physical Review E, 2014 The phenomenon of electrowetting, i.e., the dependence of the macroscopic contact angle of a fluid on the electrostatic potential of the substrate, is analyzed in terms of the density functional theory of wetting. It is shown that electrowetting is not an electrocapillarity effect, i.e., it cannot be consistently understood in terms of the variation of
Ingrid Ibagon +3 more
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Density Functional Theory Insight into Chemical Vapor Infiltration
Methane, 2023 Chemical Vapor Infiltration (CVI) has proven remarkably successful in producing strong and lightweight ceramic matrix composite materials. This technology has matured to regular industrial use.
Eric A. Walker +2 more
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Density-functional fluctuation theory of crowds
Nature Communications, 2018 Tools from statistical physics can be used to investigate a large variety of fields ranging from economics to biology. Here the authors first adapt density-functional theory to predict the distributions of crowds in new environments and then validate ...
J. Felipe Méndez-Valderrama +4 more
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Investigation of structure and vibrational properties of cyclobutane pirimidine dimer [PDF]
Hemijska Industrija, 2013 We performed a theoretical analysis of the structure and vibrational properties of cyclobutane pyrimidine dimer, which is the main product in a photochemical reaction involving two molecules of 1-methylthymine.
Petković Milena M. +2 more
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