Results 51 to 60 of about 1,211,974 (260)

First Principles

, 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

First Principles Study of Zn-Sb Thermoelectrics

, 1997
We report first principles LDA calculations of the electronic structure and thermoelectric properties of $\beta $-Zn$_{4}$Sb$_{3}$. The material is found to be a low carrier density metal with a complex Fermi surface topology and non-trivial dependence ...
A. E. Karakosov, B. C. Sales, C. M. Hurd, D. J. Singh, D. J. Singh, D. J. Singh, D. J. Singh, D. J. Singh, G. Mahan, I. I. Mazin, J. L. Feldman, J. L. Feldman, J. M. Ziman, J. P. Fleurial, L. Hedin, L. Nordstrom, O. K. Anderson, Seong-Gon Kim, T. Caillat, W. W. Schulz   +19 more
core   +1 more source

Mapping the evolution of mitochondrial complex I through structural variation

FEBS Letters, EarlyView.
Respiratory complex I (CI) is crucial for bioenergetic metabolism in many prokaryotes and eukaryotes. It is composed of a conserved set of core subunits and additional accessory subunits that vary depending on the organism. Here, we categorize CI subunits from available structures to map the evolution of CI across eukaryotes. Respiratory complex I (CI)
Dong‐Woo Shin, Tingting Chen, James A. Letts   +2 more
wiley   +1 more source

Diversified Phenomena in Metal- and Transition-Metal-Adsorbed Graphene Nanoribbons

Nanomaterials, 2021
Adatom-adsorbed graphene nanoribbons (GNRs) have gained much attention owing to the tunable electronic and magnetic properties. The metal (Bi, Al)/transition metal (Ti, Fe, Co, Ni) atoms could provide various outermost orbitals for the multi-orbital ...
Shih-Yang Lin, Ngoc Thanh Thuy Tran, Ming-Fa Lin   +2 more
doaj   +1 more source

By dawn or dusk—how circadian timing rewrites bacterial infection outcomes

FEBS Letters, EarlyView.
The circadian clock shapes immune function, yet its influence on infection outcomes is only beginning to be understood. This review highlights how circadian timing alters host responses to the bacterial pathogens Salmonella enterica, Listeria monocytogenes, and Streptococcus pneumoniae revealing that the effectiveness of immune defense depends not only
Devons Mo, Catherine S. Palmer, Jacqueline M. Kimmey   +2 more
wiley   +1 more source

Ferroelectric critical size of SnTe nanoribbon and its mechanical strain engineering

Nihon Kikai Gakkai ronbunshu, 2020
We investigate the critical size of ferroelectricity in monolayer tin telluride (SnTe) nanoribbon by using ab initio (first-principles) density functional theory calculations.
Koichiro MINAGURO, Takahiro SHIMADA, Kairi MASUDA, Takayuki KITAMURA   +3 more
doaj   +1 more source

Site occupancy of transition elements in C15 NbCr2 laves phase: A first-principles study [PDF]

Journal of Mining and Metallurgy. Section B: Metallurgy, 2017
Using first-principles calculations, site occupancy behaviors of transition elements in C15 NbCr2 Laves phase are systematically investigated. Elements Y, Sc, Zr, Hf, Cd, Ta, Ti and Ag prefer to occupy the Nb site, and elements Zn, Pt, Re, Tc ...
Long Q., Wang J., Du Y., Nie X., Jin Z.
doaj   +1 more source

The hydrogen bond rotation of confined water affected by quantum resonance tunnelling

Frontiers in Physics, 2022
In this work, we report quantum tunnelling effects on the confined water chain flipping, different from the spatial size and even electronic correlation effects of the confinement environment.
Xinrui Yang, Le Jin, Le Jin, Yu Zhu, Zhiyuan Zhang, Rui Liu, Zhigang Wang, Zhigang Wang   +7 more
doaj   +1 more source

First Principles Theories of Piezoelectric Materials

, 2007
Piezoelectrics have long been studied using parameterized models fit to experimental data, starting with the work of Devonshire in 1954. Much has been learned using such approaches, but they can also miss major phenomena if the materials properties are ...
Cohen, R. E.
core   +1 more source

Phosphatidylinositol 4‐kinase as a target of pathogens—friend or foe?

FEBS Letters, EarlyView.
This graphical summary illustrates the roles of phosphatidylinositol 4‐kinases (PI4Ks). PI4Ks regulate key cellular processes and can be hijacked by pathogens, such as viruses, bacteria and parasites, to support their intracellular replication. Their dual role as essential host enzymes and pathogen cofactors makes them promising drug targets.
Ana C. Mendes, Guilherme M. Azevedo, Amanda P. Barcellos, Diana Bahia   +3 more
wiley   +1 more source