Results 71 to 80 of about 811,421 (270)
Charge transfer in time-dependent density functional theory [PDF]
Journal of Physics: Condensed Matter, 2017 19 pages, 7 figures, review to appear in J. Phys.
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Initial-state dependence in time-dependent density functional theory
, 2000 Time-dependent density functionals in principle depend on the initial state of the system, but this is ignored in functional approximations presently in use.
A. Görling +27 more
core +1 more source
The role of histone modifications in transcription regulation upon DNA damage
FEBS Letters, EarlyView.This review discusses the critical role of histone modifications in regulating gene expression during the DNA damage response (DDR). By modulating chromatin structure and recruiting repair factors, these post‐translational modifications fine‐tune transcriptional programmes to maintain genomic stability.
Angelina Job Kolady, Siyao Wang
wiley +1 more source
Computation, 2022 In this work, nonadiabatic exchange-correlation (XC) potentials for time-dependent density-functional theory (TDDFT) for strongly correlated materials are derived in the limits of strong and weak correlations.
Volodymyr Turkowski, Talat S. Rahman
doaj +1 more source
Electron scattering in time-dependent density functional theory [PDF]
The European Physical Journal B, 2018 9 pages, 6 ...
Lacombe, Lionel +3 more
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Time after time – circadian clocks through the lens of oscillator theory
FEBS Letters, EarlyView.Oscillator theory bridges physics and circadian biology. Damped oscillators require external drivers, while limit cycles emerge from delayed feedback and nonlinearities. Coupling enables tissue‐level coherence, and entrainment aligns internal clocks with environmental cues.
Marta del Olmo +2 more
wiley +1 more source
Density functional theory investigations of radical scavenging activity of 3′-Methyl-quercetin
Journal of Saudi Chemical Society, 2016 The possible eight rotamers of 3′-Methyl-quercetin have been optimized by using density functional theory (DFT) at B3LYP/6-31G∗ level of theory. The molecular structure and molecular properties of the most stable rotamers have been investigated at the ...
Abdullah G. Al-Sehemi +3 more
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Physics Letters B, 2020 The time-dependent covariant density functional theory in 3D lattice space has been developed and applied to investigate the microscopic dynamics of the linear-chain cluster states for carbon isotopes in the reactions 4He+8Be and 4He+10Be without any ...
Z.X. Ren, P.W. Zhao, J. Meng
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Effective Maxwell equations from time-dependent density functional theory
, 2010 The behavior of interacting electrons in a perfect crystal under macroscopic external electric and magnetic fields is studied. Effective Maxwell equations for the macroscopic electric and magnetic fields are derived starting from time-dependent density ...
E, Weinan, Lu, Jianfeng, Yang, Xu
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Linear-scaling time-dependent density-functional theory [PDF]
, 2003 A linear-scaling time-dependent density-functional theory is developed to evaluate the optical response of large molecular systems. The two-electron Coulomb integrals are evaluated with the fast multipole method, and the calculation of exchange ...
Chen, G, Yam, CY, Yokojima, S
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