Results 91 to 100 of about 2,072,080 (375)
Solvents effects: Density Functional Theory studies of Trans-Cinnamaldehyde [PDF]
شیمی کاربردی روز, 2016 In the present investigation, HOMO-LUMO energy gap, polarizability, structural parameters, molecular mass, hardness, chemical potential and electrophilicity index of the trans-cinnamaldehyde as one of the active ingredients of cinnamon in the gas phase ...
لیلی رحیمی اهر +1 more
doaj +1 more source
Covariant density functional theory for antimagnetic rotation
, 2012 Following the previous letter on the first microscopic description of the antimagnetic rotation (AMR) in 105Cd, a systematic investigation and detailed analysis for the AMR band in the frame-work of tilted axis cranking (TAC) model based on covariant ...
A. Bohr +10 more
core +1 more source
Gutzwiller density functional theory for correlated electron systems [PDF]
, 2007 We develop a new density functional theory (DFT) and formalism for correlated electron systems by taking as reference an interacting electron system that has a ground state wavefunction which obeys exactly the Gutzwiller approximation for all one ...
C. Z. Wang +4 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
Density-functional theory formulated in terms of functional integrals
AIP AdvancesIn a previous study, the author formulated the density functional theory in terms of functional integrals. It was valid at zero and finite temperature.
Gérald Faussurier
doaj +1 more source
Excitations in time-dependent density-functional theory
, 2002 An approximate solution to the time-dependent density functional theory (TDDFT) response equations for finite systems is developed, yielding corrections to the single-pole approximation.
E. K. U. Gross +8 more
core +1 more source
Perspective on density functional theory. [PDF]
Journal of Chemical Physics, 2012 Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science.
K. Burke
semanticscholar +1 more source
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
FEBS Letters, EarlyView.This study reveals how the mitochondrial protein Slm35 is regulated in Saccharomyces cerevisiae. The authors identify stress‐responsive DNA elements and two upstream open reading frames (uORFs) in the 5′ untranslated region of SLM35. One uORF restricts translation, and its mutation increases Slm35 protein levels and mitophagy.
Hernán Romo‐Casanueva +5 more
wiley +1 more source
Joint density-functional theory for electronic structure of solvated systems
, 2007 We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment.
C. J. Cramer +10 more
core +1 more source