Results 61 to 70 of about 1,127,823 (295)

Excitonic properties of F-centers in $\alpha$-alumina from First Principles Calculation

, 2018
We use state-of-the art GW-BSE formalism to study electronic structure and optical properties of oxygen vacancies in $\alpha$-alumina. Many body perturbation theory within GW approximation in recent years have been used extensively to study excited state
Biswas, Tathagata, Jain, Manish
core   +1 more source

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 solvation that fundamentally change the nature of electrochemical reactions. Prevalent techniques for first-
Kathleen, Schwarz, Ravishankar, Sundararaman   +1 more
openaire   +3 more sources

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

First-principles calculation of topological invariants Z2 within the FP-LAPW formalism

, 2011
In this paper, we report the implementation of first-principles calculations of topological invariants Z2 within the full-potential linearized augmented plane-wave (FP-LAPW) formalism.
Al-Sawai, Bernevig, Blügel, Chadov, Chen, Chen, Chen, Di Xiao, Feng, Feng, Fu, Fu, Fu, Fukui, Haase, Hasan, Hsieh, Jin, Jinjian Zhou, Jun Wen, Kane, Kane, Kim, King-Smith, Kuneš, Kuroda, König, Limpijumnong, Lin, Lin, Liu, Moore, Moore, Pamplin, Perdew, Qi, Qi, Resta, Roy, Sato, Singh, Soluyanov, Sun, Teo, Tran, Wanxiang Feng, Xia, Xiao, Yan, Yan, Yu, Yugui Yao, Zhang, Zhang   +53 more
core   +1 more source

First-Principles Calculation of Local Atomic Polarizabilities [PDF]

The Journal of Physical Chemistry A, 2007
Common methods of determining atomic polarizabilities suffer from the inclusion of nonlocal effects such as charge polarization. A new method is described for determining fully ab initio atomic polarizabilities based on calculating the response of atomic multipoles to the local electrostatic potential.
T C, Lillestolen, R J, Wheatley
openaire   +2 more sources

Protein pyrophosphorylation by inositol pyrophosphates — detection, function, and regulation

FEBS Letters, EarlyView.
Protein pyrophosphorylation is an unusual signaling mechanism that was discovered two decades ago. It can be driven by inositol pyrophosphate messengers and influences various cellular processes. Herein, we summarize the research progress and challenges of this field, covering pathways found to be regulated by this posttranslational modification as ...
Sarah Lampe, Tanmay Kumar Mohanty, Rashna Bhandari, Dorothea Fiedler   +3 more
wiley   +1 more source

First-Principles Calculation of Electric Field Gradients and Hyperfine Couplings in YBa2Cu3O7

, 2001
The local electronic structure of YBa2Cu3O7 has been calculated using first-principles cluster methods. Several clusters embedded in an appropriate background potential have been investigated.
Claxton, T. A., Meier, P. F., Plibersek, S., Renold, S., Stoll, E. P.   +4 more
core   +1 more source

First-principles calculation of phase equilibrium of V-Nb, V-Ta, and Nb-Ta alloys [PDF]

, 2012
In this paper, we report the calculated phase diagrams of V-Nb, V-Ta, and Nb-Ta alloys computed by combining the total energies of 40–50 configurations for each system (obtained using density functional theory) with the cluster expansion and Monte Carlo ...
Panigrahi, B. K., Ravi, C., Valsakumar, M. C., van de Walle, Axel   +3 more
core   +1 more source

The (Glg)ABCs of cyanobacteria: modelling of glycogen synthesis and functional divergence of glycogen synthases in Synechocystis sp. PCC 6803

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, Dimitrios Bekiari, Sofia Doello, Karl Forchhammer   +3 more
wiley   +1 more source

High‐Temperature Superconductivity of Thermodynamically Stable Fluorite‐Type Hydrides at Ambient Pressure

Advanced Science
Hydride superconductors have attracted significant attention, yet achieving superconductivity at ambient pressure remains a key challenge. Here, a family of high‐Tc (superconducting critical temperature, Tc) hydrides based on the fluorite‐type AXH8 ...
Hongyu Huang, Xiaoyan Yan, Min Wang, Mingyang Du, Hao Song, Zhao Liu, Defang Duan, Tian Cui, Xinmiao Wei   +8 more
doaj   +1 more source