Results 41 to 50 of about 2,072,080 (375)
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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Scaled Density Functional Theory Correlation Functionals [PDF]
The Journal of Physical Chemistry A, 2007 We show that a simple one-parameter scaling of the dynamical correlation energy estimated by the density functional theory (DFT) correlation functionals helps increase the overall accuracy for several local and nonlocal functionals. The approach taken here has been described as the "scaled dynamical correlation" (SDC) method [Ramachandran, J.
Mohammed M, Ghouri +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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Conceptual density functional theory based electronic structure principles
Chemical Science, 2021 In this review article, we intend to highlight the basic electronic structure principles and various reactivity descriptors as defined within the premise of conceptual density functional theory (CDFT).
Debdutta Chakraborty, P. Chattaraj
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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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, 2017 In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular electronic structure method in computational chemistry. To assess the ever-increasing number of approximate exchange-correlation functionals, this review benchmarks
N. Mardirossian, M. Head‐Gordon
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Modeling of the spectroscopy of core electrons with density functional theory
WIREs Computational Molecular Science, 2021 The availability of X‐ray light sources with increased resolution and intensity has provided a foundation for increasingly sophisticated experimental studies exploiting the spectroscopy of core electrons to probe fundamental chemical, physical, and ...
N. Besley
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Reproducibility in density functional theory calculations of solids
Science, 2016 A comparison of DFT methods Density functional theory (DFT) is now routinely used for simulating material properties. Many software packages are available, which makes it challenging to know which are the best to use for a specific calculation ...
K. Lejaeghere +68 more
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Nuclear fission in covariant density functional theory
EPJ Web of Conferences, 2013 The current status of the application of covariant density functional theory to microscopic description of nuclear fission with main emphasis on superheavy nuclei (SHN) is reviewed.
Afanasjev A.V., Abusara H., Ring P.
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