Results 181 to 190 of about 24,701,591 (295)

Density-Functional Theory and Excitation Energies

, 1985
During the past decade, the local-density (LD) approximation within density-functional (DF) theory has been the most important method for obtaining the electronic properties of realistic systems.
Almbladh, Carl-Olof,, Lund University., von Barth, Ulf   +2 more
core  

A minimal cellulosome‐like system in Cellulosilyticum lentocellum

FEBS Open Bio, EarlyView.
Cellulose‐degrading bacteria typically use cellulosomes, large multi‐enzyme complexes on a scaffold protein. In Cellulosilyticum lentocellum, we characterise a far smaller arrangement, a single scaffold bound to one cellulase through a single cohesin‐dockerin interaction.
John Allan, Amias Alstrom‐Moore, Gary W Black   +2 more
wiley   +1 more source

Quantum-Electrodynamical Time-Dependent Density Functional Theory Description of Molecules in Optical Cavities. [PDF]

J Chem Theory Comput
Aklilu Y, Shepherd M, Covington CL, Varga K.   +3 more
europepmc   +1 more source

BCG vaccination potentiates oxidative phosphorylation in neonatal myeloid‐derived suppressor cells

FEBS Open Bio, EarlyView.
BCG vaccination enhances oxidative phosphorylation in neonatal MDSCs, impairing their immunosuppressive function. It upregulates electron transport chain genes and mitochondrial activity, increasing ATP and oxygen consumption. Pharmacological OXPHOS inhibition partially restores suppressive capacity, confirming causality.
Yingying Chen, Hui Li
wiley   +1 more source

On the Meaning of De-Excitations in Time-Dependent Density Functional Theory Computations. [PDF]

J Comput Chem
Plasser F.
europepmc   +1 more source

Optical and Electronic Properties of Organic NIR-II Fluorophores by Time-Dependent Density Functional Theory and Many-Body Perturbation Theory: GW-BSE Approaches. [PDF]

Nanomaterials (Basel), 2021
Pham NNT, Han SH, Park JS, Lee SG.
europepmc   +1 more source

Type I interferons modulate autophagy to shape gemcitabine response in pancreatic cancer cells

FEBS Open Bio, EarlyView.
Type I interferons differentially modulate autophagy and the response of pancreatic cancer cells to gemcitabine. IFNα2b stimulates autophagic flux and protects cells from gemcitabine‐induced cell death, contributing to chemoresistance. In contrast, IFNβ1a inhibits autophagosome formation and enhances gemcitabine‐induced cell death, resulting in ...
Lucy E. Bonilla, Martín M. Ledesma, Santiago A. Behr, Matías A. Pibuel, María L. Palanek, Daniel H. Grasso, Maria N. Garcia, Juan Garona, Silvina L. Lompardía, Elida Álvarez, Daniela L. Papademetrio   +10 more
wiley   +1 more source

Investigation of Aggregation Induced Emission Mechanism of Tetrabenzoheptafulvalene Derivative by Spin-Flip Time-Dependent Density Functional Theory (SF-TDDFT). [PDF]

Chem Asian J
Aarzoo, Roy RK.
europepmc   +1 more source

Accurate X-ray Absorption Spectra near L- and M-Edges from Relativistic Four-Component Damped Response Time-Dependent Density Functional Theory. [PDF]

Inorg Chem, 2022
Konecny L, Vicha J, Komorovsky S, Ruud K, Repisky M.   +4 more
europepmc   +1 more source

Identification and characterization of a gene conferring stress resistance in Escherichia coli and cyanobacteria

FEBS Open Bio, EarlyView.
Functional screening identified PcSyn14890, a cyanobacteria‐specific protein that enhances growth and stress resistance in E. coli and Synechocystis PCC6803. Although we expected it to function as a molecular chaperone, it was unable to protect against thermal aggregation of GAPDH.
Akiyo Yamada, Takaaki Tanaka, Manaka Uehara, Keigo Nakano, Ken Morishima, Rintaro Inoue, Masaaki Sugiyama, Masafumi Yohda   +7 more
wiley   +1 more source