Results 61 to 70 of about 21,938,013 (329)

Extended uncertainty from first principles

Physics Letters B, 2016
A translation operator acting in a space with a diagonal metric is introduced to describe the motion of a particle in a quantum system. We show that the momentum operator and, as a consequence, the uncertainty relation now depend on the metric.
Raimundo N. Costa Filho, João P.M. Braga, Jorge H.S. Lira, José S. Andrade, Jr.   +3 more
doaj   +1 more source

The Study on Structural and Photoelectric Properties of Zincblende InGaN via First Principles Calculation

Crystals, 2020
In this paper, the structure and photoelectric characteristics of zincblende InxGa1−xN alloys are systematically calculated and analyzed based on the density functional theory, including the lattice constant, band structure, distribution of electronic ...
Juan Song, Zijiang Luo, Xuefei Liu, Ershi Li, Chong Jiang, Zechen Huang, Jiawei Li, Xiang Guo, Zhao Ding, Jihong Wang   +9 more
doaj   +1 more source

Prognosis of Long‐Term Continuous Renal Replacement Therapy and the Impact of Combined Continuous Intravenous Sodium Infusion Therapy

Therapeutic Apheresis and Dialysis, EarlyView.
ABSTRACT Introduction Patients requiring long‐term continuous renal replacement therapy (CRRT) generally have poor prognoses. This study evaluated whether adding continuous intravenous sodium infusion (cIVNa) is associated with improved hemodynamics and outcomes in patients undergoing long‐term CRRT for ≥ 7 days.
Akinori Yamaguchi, Atsuyoshi Mita, Kosuke Sonoda, Makoto Harada, Koji Hashimoto, Hiroshi Imamura, Yuji Kamijo   +6 more
wiley   +1 more source

Experimental investigation and first-principles calculations of Nb and W alloying effects on the microstructure and properties of MoSi2 coatings fabricated via arc cladding

Materials Research Express, 2023
MoSi _2 is one of the most promising refractory metal silicide materials, but its further use as a structural material is limited by its drawbacks such as poor room-temperature toughness and low high-temperature strength.
YuRui Wang, ShunPing Sun, Yang Zhang, HongJin Wang, XiaoPing Li, WeiNing Lei   +5 more
doaj   +1 more source

Interatomic Coulombic electron capture from first principles [PDF]

, 2018
Interatomic Coulombic electron capture (ICEC) is an environment-assisted process in which a free electron can efficiently attach to an ion, atom or molecule by transferring the excess energy to a neighboring species. Absolute cross sections are necessary
Cederbaum, Lorenz S., Gokhberg, Kirill, Gorfinkiel, Jimena D., Miteva, Tsveta, Sisourat, Nicolas   +4 more
core   +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 calculations to investigate the bulk, electronic, optical and thermoelectric properties of BaGe2As2 and BaGe2P2 alloys

Results in Materials
The structural, elastic, electronic, and optical properties of BaGe2As2 and BaGe2P2 have been theoretically investigated, but their thermoelectric properties have not been reported.
Debora Nameme, George S. Manyali, Michael Nakitare Waswa, Job W. Wafula   +3 more
doaj   +1 more source

Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory

Frontiers in Chemistry, 2020
We investigate a reduced scaling full-potential DFT method based on the multiple scattering theory (MST) code MuST, which is released online (https://github.com/mstsuite/MuST) very recently.
Peiyu Cao, Peiyu Cao, Jun Fang, Xingyu Gao, Fuyang Tian, Haifeng Song   +5 more
doaj   +1 more source

First-Principles Calculations at Constant Polarization

, 2005
We develop an exact formalism for performing first-principles calculations for insulators at fixed electric polarization. As shown by Sai, Rabe, and Vanderbilt (SRV) [N. Sai, K. M. Rabe, and D. Vanderbilt, Phys. Rev.
David Vanderbilt, Oswaldo Diéguez, S. Sawada   +2 more
core   +1 more source

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