Results 51 to 60 of about 11,211,103 (281)
Journal of Chemistry, 2018 This study evaluated a fixed long-range corrected range-separated hybrid (RSH) density functional associated with the Def2TZVP basis set alongside the SMD solvation model for the computation of the structure, molecular properties, and chemical reactivity
Juan Frau, Daniel Glossman-Mitnik
doaj +1 more source
An explicit approach to conceptual density functional theory descriptors of arbitrary order [PDF]
Chemical Physics Letters, 2016 Abstract We present explicit formulas for arbitrary-order derivatives of the energy, grand potential, electron density, and higher-order response functions with respect to the number of electrons, and the chemical potential for any smooth and differentiable model of the energy versus the number of electrons.
Heidar Zadeh, Farnaz +14 more
openaire +4 more sources
Density Functional Theory and the Kohn–Sham Equation
, 2010 The basic formulas of density functional theory (DFT) are derived, together with a discussion about the form and accuracy of different approximations to the energy functional used in DFT.
Mebarek Alouani +11 more
core +1 more source
Accurate finite element method for atomic calculations based on density functional theory and Hartree-Fock method [PDF]
, 2011 An accurate finite element method is developed for atomic calculations based on density functional theory (DFT) within local density approximation (LDA) and Hartree-Fock (HF) method.
Masayuki Toyoda +3 more
core +1 more source
Gut microbiome and aging—A dynamic interplay of microbes, metabolites, and the immune system
FEBS Letters, EarlyView.Age‐dependent shifts in microbial communities engender shifts in microbial metabolite profiles. These in turn drive shifts in barrier surface permeability of the gut and brain and induce immune activation. When paired with preexisting age‐related chronic inflammation this increases the risk of neuroinflammation and neurodegenerative diseases.
Aaron Mehl, Eran Blacher
wiley +1 more source
Time-dependent density functional theory for periodic systems [PDF]
, 2001 In this thesis the time-dependent version of density functional theory is described, which has been developed for crystalline non-metallic systems with periodicity in one to three dimensions.
Kootstra, Freddie,, Kootstra, Freddie
core +17 more sources
Orbital-free density functional theory simulation of collective dynamics coupling in liquid Sn [PDF]
, 2018 Producción CientíficaThe appearance of a second excitation mode in the longitudinal and transverse collective dynamics of a series of liquid metals has been observed recently, either by inelastic X-ray scattering (IXS) or by first-principles molecular ...
Beatriz G. del Rio +7 more
core +1 more source
From mice to humans—divergent strategies for intestinal homeostasis and regeneration
FEBS Letters, EarlyView.Recent advances such as organoid genome editing, xenotransplantation, imaging, and whole‐genome sequencing have enabled direct studies of human intestinal stem cells (ISCs). These studies reveal species‐specific features, including slower ISC proliferation, distinct injury responses, slower somatic mutation accumulation in humans, and an inverse ...
Keiko Ishikawa +2 more
wiley +1 more source
, 2020 Ensemble density functional theory extends the usual Kohn-Sham machinery to quantum state ensembles involving ground- and excited states. Recent work by the authors [Phys. Rev. Lett. 119, 243001 (2017); 123, 016401 (2019)] has shown that both the Hartree-
Gould, T, Pittalis, S
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Modelling stem cell differentiation related processes—A practical overview for biologists
FEBS Letters, EarlyView.Stem cell differentiation is complex and difficult to control experimentally. This review introduces suitable computational modelling approaches that can support stem cell research, from mechanistic ODE and abstract models to multiscale and deep learning methods.
Ricco Zeegelaar +4 more
wiley +1 more source