Results 71 to 80 of about 21,938,013 (329)
Effects of Fe and Ni Doping on the Electronic Structure and Optical Properties of Cu2ZnSnS4
Crystals, 2023 This study evaluated the electronic structure and optical properties of Fe-doped, Ni-doped, and (Fe,Ni)-co-doped Cu2ZnSnS4 through the first-principles pseudopotential plane-wave method based on density functional theory.
Xiufan Yang +4 more
doaj +1 more source
New ZrB$_2$ polymorphs: First-principles calculations
, 2020 Two new hypothetical zirconium diboride (ZrB2) polymorphs: (hP6-P63/mmc space group, no.194) and (oP6-Pmmn-space group, no.59), were thoroughly studied under the first-principles density functional theory calculations from the structural, mechanical and ...
Maździarz, Marcin, Mościcki, Tomasz
core +1 more source
Anisotropic spin Hall effect from first principles [PDF]
, 2010 We report on first principles calculations of the anisotropy of the intrinsic spin Hall conductivity (SHC) in nonmagnetic hcp metals and in antiferromagnetic Cr. For most of the metals of this study we find large anisotropies.
Frank Freimuth +3 more
core +2 more sources
, 1897 In 1862, the British philosopher Herbert Spencer (1820–1903) published this preamble to a planned series of publications on biology, psychology, sociology and morality. In it, he states that religion and science can be reconciled by their shared belief in an Absolute, and that ultimate principles can be discerned in all manifestations of the Absolute ...
openaire +2 more sources
The electrochemical interface in first-principles calculations
Surface science reports, 2020 First-principles predictions play an important role in understanding chemistry at the electrochemical interface. Electronic structure calculations are straightforward for vacuum interfaces, but do not easily account for the interfacial fields and ...
Kathleen A. Schwarz, R. Sundararaman
semanticscholar +1 more source
Structure and chemistry of graphene oxide in liquid water from first principles [PDF]
Nature Communications, 2019 Graphene oxide is a rising star among 2D materials, yet its interaction with liquid water remains a fundamentally open question: experimental characterization at the atomic scale is difficult, and modeling by classical approaches cannot properly describe
Félix Mouhat +2 more
semanticscholar +1 more source
FEBS Letters, EarlyView.We reconstituted Synechocystis glycogen synthesis in vitro from purified enzymes and showed that two GlgA isoenzymes produce glycogen with different architectures: GlgA1 yields denser, highly branched glycogen, whereas GlgA2 synthesizes longer, less‐branched chains.
Kenric Lee +3 more
wiley +1 more source
Molecules, 2023 2D iodine structures under high pressures are more attractive and valuable due to their special structures and excellent properties. Here, electronic transport properties of such 2D iodine structures are theoretically studied by considering the influence
Jie Li +5 more
doaj +1 more source
FEBS Letters, EarlyView.We identified a systemic, progressive loss of protein S‐glutathionylation—detected by nonreducing western blotting—alongside dysregulation of glutathione‐cycle enzymes in both neuronal and peripheral tissues of Taiwanese SMA mice. These alterations were partially rescued by SMN antisense oligonucleotide therapy, revealing persistent redox imbalance as ...
Sofia Vrettou, Brunhilde Wirth
wiley +1 more source
First-principles study on properties of singlr-layer phosphorene with doping copper, silver and gold
四川大学学报. 自然科学版, 2020 In this paper, we studied the geometries, stabilities, band structures and densities of states of copper, silver and gold doped phosphonenes. The biggest distortion of geometric structure is the structure of gold doped phosphonene, however, it is the ...
FU Chun-Ping +4 more
doaj