Results 51 to 60 of about 6,241,670 (306)
Current density functional framework for spin–orbit coupling [PDF]
, 2022 Relativistic two-component and four-component density functional calculations are carried out in a non-collinear formalism to describe spin-orbit interaction.
Ansgar, Pausch +2 more
core +2 more sources
Density-Functional-Theory Calculations of Formation Energy of the Nitrogen-Doped Diamond
Indonesian Journal of Chemistry, 2018 The geometry optimization of the nitrogen-doped diamond has been carried out by the density functional theory (DFT) calculations. We model the defective diamond of substitutional and interstitial nitrogen atoms by using a simple-cubic supercell. Atoms in
Sholihun Sholihun +2 more
doaj +1 more source
npj Computational Materials, 2021 We present a tensor-structured algorithm for efficient large-scale density functional theory (DFT) calculations by constructing a Tucker tensor basis that is adapted to the Kohn–Sham Hamiltonian and localized in real-space.
Chih-Chuen Lin +2 more
doaj +1 more source
Gut microbiome and aging—A dynamic interplay of microbes, metabolites, and the immune system
FEBS Letters, EarlyView.Age‐dependent shifts in microbial communities engender shifts in microbial metabolite profiles. These in turn drive shifts in barrier surface permeability of the gut and brain and induce immune activation. When paired with preexisting age‐related chronic inflammation this increases the risk of neuroinflammation and neurodegenerative diseases.
Aaron Mehl, Eran Blacher
wiley +1 more source
Density-functional calculations of molecular electron affinities
Journal of the Brazilian Chemical Society, 1999 Electron affinities of twelve small molecules were calculated by density functional theory using two different functionals(B88-P86 and B3LYP) combined with three different basis sets(6-31++G** ; 6-311++G** ; aug-cc-pVTZ).
Takahata Yuji, Chong Delano P.
doaj
Molecules, 2021 The aggregation ability and exciton dynamics of dyes are largely affected by properties of the dye monomers. To facilitate aggregation and improve excitonic function, dyes can be engineered with substituents to exhibit optimal key properties, such as ...
Austin Biaggne +4 more
doaj +1 more source
Hyperosmotic stress induces PARP1‐mediated HPF1‐dependent mono(ADP‐ribosyl)ation
FEBS Letters, EarlyView.Sorbitol‐induced hyperosmotic stress rapidly induces reversible mono(ADP‐ribosyl)ation (MARylation) on PARP1 without the signs of genotoxic signaling. We show that PARP1 autoMARylation is HPF1 dependent and forms hydroxylamine‐resistant O‐glycosidic linkages.
Anna Georgina Kopasz +11 more
wiley +1 more source
Density Functional Theory Calculations for Diaminonaphthalene Molecules group
مجلة علوم ذي قار, 2019 Theoretical studies for calculating molecular structure parameters of naphthalene and its simplest derivatives with electron-donating groups (di-amino) in different positions were performed using density functional theory (DFT). Based on B3LYP with 6-31(
Ali Taher Mohi
doaj
The Synergy between Nuclear Magnetic Resonance and Density Functional Theory Calculations
MoleculesThis paper deals with the synergy between Nuclear Magnetic Resonance (NMR) spectroscopic investigations and DFT calculations, mainly of NMR parameters. Both the liquid and the solid states are discussed here.
Poul Erik Hansen
doaj +1 more source
An isoform of 14‐3‐3 protein regulates transbilayer lipid movement at the plasma membrane
FEBS Letters, EarlyView.Loss of 14‐3‐3ζ in CHO cells confers resistance to exogenous phosphatidylserine (PS) and impairs endocytosis‐independent inward flip‐flop of fluorescent PS at the plasma membrane. RNAi‐mediated knockdown reproduces this defect, while no additive effect is seen in ATP11C‐deficient cells.
Akiko Yamaji‐Hasegawa +3 more
wiley +1 more source