Results 41 to 50 of about 124,317 (258)

Machine learning time propagators for time-dependent density functional theory simulations

Machine Learning: Science and Technology
Time-dependent density functional theory (TDDFT) is a widely used method to investigate electron dynamics under external time-dependent perturbations such as laser fields.
Karan Shah, Attila Cangi
doaj   +1 more source

Time-Dependent Multilevel Density Functional Theory

Journal of Chemical Theory and Computation
We present a novel three-layer approach based on multilevel density functional theory (MLDFT) and polarizable molecular mechanics to simulate the electronic excitations of chemical systems embedded in an external environment within the time-dependent DFT formalism.
Tommaso Giovannini, Marco Scavino, Henrik Koch   +2 more
openaire   +4 more sources

Septin 9 PB domains coordinate centrosome positioning and microtubule acetylation to control epithelial polarity

FEBS Letters, EarlyView.
Septin 9 polybasic domains couple phosphoinositide‐rich membrane binding to centrosome positioning, Golgi organization, and microtubule acetylation to control epithelial polarity. Their loss disrupts this axis, causing centrosome mispositioning, Golgi fragmentation, reduced microtubule acetylation, and polarity inversion via upregulation of the ...
Ting ting Cai, Mohyeddine Omrane, Nassima Benzoubir, Didier Samuel, Ama Gassama‐Diagne   +4 more
wiley   +1 more source

Density functional theory/time-dependent density functional theory investigations on the color-structure relationship of biopigment molecules

Journal of Chemical Research
The study of molecular derivatives of biological dyes is of great importance for the green transformation of the printing, dyeing, and textile industries. In this study, B3LYP density functional methods are used to optimize the geometric configuration of
Jing Huang, Lei Yang, Yikun Zhou, Yanjiao Chen, Qimin Liu, Wangcheng Wu   +5 more
doaj   +1 more source

An unexpected alternative viologen electron mediator site in tungsten‐containing formate dehydrogenase

FEBS Letters, EarlyView.
An unexpected alternative interaction site for ethyl viologen was identified in formate dehydrogenase 1 from Methylorubrum extorquens. Combined mutagenesis, kinetic analysis, and docking revealed that aromatic residues near an iron–sulfur cluster enable flavin mononucleotide‐independent electron transfer, offering a framework for engineering improved ...
Eleni G. Poloniataki, Yong Hwan Kim
wiley   +1 more source

Time-Dependent Density Functional Theory for Atomic Collisions: A Progress Report

Atoms
In this paper, the current status of time-dependent density functional theory (TDDFT)-based calculations for ion–atom collision problems is reviewed.
Tom Kirchner
doaj   +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, Shinya Sugimoto, Toshiro Sato   +2 more
wiley   +1 more source

Synthesis and Density Functional Theory Studies of Azirinyl and Oxiranyl Functionalized Isoindigo and (3Z,3’Z)-3,3’-(ethane-1,2-diylidene)bis(indolin-2-one) Derivatives

Molecules, 2019
The design and synthesis of functionalized isoindigo compounds by reaction of isoindigo with (S)-glycidyl tosylate, epibromohydrin, 2-(bromomethyl)-1-(arylsulfonyl)aziridine, and 2-(bromomethyl)-1-(alkylsulfonyl)aziridine in the presence of MeONa proceed
Gholamhossein Khalili, Patrick M. McCosker, Timothy Clark, Paul A. Keller   +3 more
doaj   +1 more source

Kohn–Sham time-dependent density functional theory with Tamm–Dancoff approximation on massively parallel GPUs

npj Computational Materials, 2023
We report a high-performance multi graphics processing unit (GPU) implementation of the Kohn–Sham time-dependent density functional theory (TDDFT) within the Tamm–Dancoff approximation. Our algorithm on massively parallel computing systems using multiple
Inkoo Kim, Daun Jeong, Won-Joon Son, Hyung-Jin Kim, Young Min Rhee, Yongsik Jung, Hyeonho Choi, Jinkyu Yim, Inkook Jang, Dae Sin Kim   +9 more
doaj   +1 more source

Time-Dependent Density Functional Theory of Classical Fluids [PDF]

Physical Review Letters, 2005
We establish a rigorous time-dependent density functional theory of classical fluids for a wide class of microscopic dynamics. We obtain a stationary action principle for the density. We further introduce an exact practical scheme, to obtain hydrodynamical effects in density evolution, that is analogous to the Kohn-Sham theory of quantum systems ...
Chan, Garnet Kin-Lic, Finken, Reimar
openaire   +3 more sources