Results 161 to 170 of about 25,810,809 (294)

Time-Dependent Density-Functional Theory [PDF]

, 2011
Eberhard Engel, Reiner M. Dreizler
openaire   +2 more sources

Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. [PDF]

J Chem Phys, 2021
Yang J, Ou Q, Pei Z, Wang H, Weng B, Shuai Z, Mullen K, Shao Y.   +7 more
europepmc   +1 more source

Evolution‐guided yeast complementation reveals functional differences in human PSPH variants

FEBS Open Bio, EarlyView.
Ancient genomes can help guide which human genetic variants are tested experimentally. This study applies that idea to PSPH, a gene involved in serine biosynthesis, and uses high‐throughput yeast complementation to compare variant function. The findings reveal measurable differences among selected alleles and illustrate the value of evolution‐guided ...
Mauricio Campa‐Álvarez, Diana Ascencio, Miguel Vallebueno‐Estrada, Eduardo González‐Orozco, Christian Eduardo Martínez‐Guerrero, Rafael Montiel, Alexander DeLuna   +6 more
wiley   +1 more source

A Three-Head Hamiltonian-consistent neural network for nonadiabatic time-dependent density functional theory dynamics

Machine Learning: Science and Technology
The exact exchange-correlation potential $v_{\mathrm{xc}}$ in time-dependent density functional theory is a causal functional of the full density history, a dependence that widely used adiabatic approximations discard.
Likun Wang, Jianing Zhou, Linjing Li, Daniel Dajun Zeng   +3 more
doaj   +1 more source

Optical Activity of Spin-Forbidden Electronic Transitions in Metal Complexes from Time-Dependent Density Functional Theory with Spin-Orbit Coupling. [PDF]

ChemistryOpen, 2022
Ludowieg HD, Srebro-Hooper M, Crassous J, Autschbach J.   +3 more
europepmc   +1 more source

Purification and preparation of Marchantia polymorpha Auxin Response Factor 2 for phase separation studies

FEBS Open Bio, EarlyView.
We describe detailed protocols for the purification and preparation of Marchantia polymorpha Auxin Response Factor 2 (MpARF2). This protein is fused to an MBP solubility tag and an mNG fluorescent tag and is purified from Escherichia coli. The presented procedures make it possible to study MpARF2 assemblies, which could arise from phase separation ...
Bas Janssen, Robin Romein, Willy A. M. van den Berg, Simon Lindhoud, Jan Willem Borst, Carlo P. M. van Mierlo   +5 more
wiley   +1 more source

Time-Dependent Density Functional Theory Calculations of N- and S-Doped TiO₂ Nanotube for Water-Splitting Applications. [PDF]

Nanomaterials (Basel), 2021
Lin YP, Isakoviča I, Gopejenko A, Ivanova A, Začinskis A, Eglitis RI, D'yachkov PN, Piskunov S.   +7 more
europepmc   +1 more source

Protocol for quantifying miRNA trafficking across the endosomal membrane

FEBS Open Bio, EarlyView.
An in vitro protocol measures miRNA uptake into endosomes isolated from mammalian cell extracts, which are free of subcellular contaminants. Performed at 37 °C in the presence of ATP, it ensures the import of single‐stranded miRNA into the endosomal lumen.
Syamantak Ghosh, Kamalika Mukherjee, Suvendra N. Bhattacharyya   +2 more
wiley   +1 more source

Accelerating multiscale electronic stopping power predictions with time-dependent density functional theory and machine learning

npj Computational Materials
Knowing the rate at which particle radiation releases energy in a material, the “stopping power,” is key to designing nuclear reactors, medical treatments, semiconductor and quantum materials, and many other technologies.
Logan Ward, Ben Blaiszik, Cheng-Wei Lee, Troy Martin, Ian Foster, André Schleife   +5 more
doaj   +1 more source

Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges. [PDF]

J Chem Phys, 2022
Liang W, Pei Z, Mao Y, Shao Y.
europepmc   +1 more source