Results 41 to 50 of about 952,884 (290)

First-principles dynamics of electrons and phonons [PDF]

, 2016
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials.
Bernardi, Marco
core   +2 more sources

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

The physical properties of Sc2PbC: A first-principles calculations

Results in Physics, 2023
The structural, electronic, elastic, hardness, fracture toughness, and thermodynamic properties of the newly synthesized MAX phase Sc2PbC were studied for the first time through the first-principles calculations.
Qiang Fan, Chunhai Liu, Jianhui Yang
doaj   +1 more source

First-principles GW calculations for DNA and RNA nucleobases

, 2011
On the basis of first-principles GW calculations, we study the quasiparticle properties of the guanine, adenine, cytosine, thymine, and uracil DNA and RNA nucleobases.
A. Travers, Carina Faber, Claudio Attaccalite, E. Runge, H. Lodish, V. Olevano, X. Blase   +6 more
core   +4 more sources

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

First-principles Calculations of TlCdF3 Compound under Pressure

Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi
The present study focused on investigating various properties including structural, elastic, electronic, and optical of TlCdF3 compound under hydrostatic pressure using Density Functional Theory (DFT).
Belgin Koçak, Yasemin Çiftci
doaj   +1 more source

The Verification of Thermoelectric Performance Obtained by High-Throughput Calculations: The Case of GeS2 Monolayer From First-Principles Calculations

Frontiers in Materials, 2021
Electronic fitness function (EFF, achieved by the electrical transport properties) as a new quantity to estimate thermoelectric (TE) performance of semiconductor crystals is usually used for screening novel TE materials.
Xiaolian Wang, Wei Feng, Chen Shen, Zhehao Sun, Hangbo Qi, Mao Yang, Yonghui Liu, Yuchen Wu, Xiaoqiang Wu   +8 more
doaj   +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

Prediction of four Si3N4 compounds by first-principles calculations

AIP Advances, 2023
Four Si3N4 crystal structures were predicted using an ab initio evolutionary methodology. The mechanical and dynamic stabilities were confirmed by the density functional theory assuming zero-pressure conditions. Energetic stability calculations indicated
Qiaohe Wu, Zhongtang Huo, Chong Chen, Xiuqing Li, Zhou Wang, Changji Wang, Lianjie Zhang, Yufei Gao, Mei Xiong, Kunming Pan   +9 more
doaj   +1 more source

Application of Materials Genome Methods in Thermoelectrics

Frontiers in Materials, 2022
Materials genome methods have played an essential role in accelerating the discovery of high-performance novel materials, and include high-throughput calculation, database construction, and machine learning.
Yan Cao, Ye Sheng, Xin Li, Lili Xi, Jiong Yang   +4 more
doaj   +1 more source