Results 91 to 100 of about 17,749,413 (318)
Nuclear radii from first principles
Frontiers in PhysicsWith the combination of nuclear interactions from chiral effective field theory and various many-body techniques, one can perform systematically improvable ab initio calculations.
Takayuki Miyagi
doaj +1 more source
First Principles Study of Cerium Monochalcogenides
Advances in Condensed Matter Physics, 2014 A theoretical investigation of structural, magnetic, electronic, and lattice dynamical properties of cerium monochalcogenides using the generalized gradient approximation (GGA) + U within ultrasoft pseudopotentials and a plane-wave basis is presented ...
Recep Eryiğit
doaj +1 more source
Calpain small subunit homodimerization is robust and calcium‐independent
FEBS Letters, EarlyView.Calpains dimerize via penta‐EF‐hand (PEF) domains. Using single‐molecule force spectroscopy, we measured the strength and kinetics of PEF–PEF homodimer binding. The interaction is robust, shows a transient conformational step before dissociation, and remains largely insensitive to Ca2+.
Nesha May O. Andoy +4 more
wiley +1 more source
First-principles study of orthorhombic CdTiO3 perovskite
, 2002 In this work we perform an ab-initio study of CdTiO3 perovskite in its orthorhombic phase using FLAPW method. Our calculations help to decide between the different cristallographic structures proposed for this perovskite from X-Ray measurements.
A. López García +25 more
core +1 more source
Journal of The American Ceramic Society, 2019 The formation possibility of (Hf0.2Zr0.2Ta0.2Nb0.2Ti0.2)C high‐entropy ceramic (HHC‐1) was first analyzed by the first‐principles calculations, and then, it was successfully fabricated by hot‐pressing sintering technique at 2073 K under a pressure of 30 ...
Beilin Ye +4 more
semanticscholar +1 more source
FEBS Letters, EarlyView.Biomolecular condensates formed by fused in sarcoma (FUS) are dissolved by high ATP concentrations yet persist in cells. Using a reconstituted system, we demonstrate that valosin‐containing protein (VCP), an AAA+ ATPase, counteracts ATP‐driven dissolution of FUS condensates through its D2 ATPase activity.
Hitomi Kimura +2 more
wiley +1 more source
Two-dimensional antiferromagnetic boron form first principles
AIP Advances, 2019 A new two-dimensional (2D) antiferromagnetic semiconducting boron structure, named as M-B28, is predicted using ab initio evolutionary structure searching.
Chengguang Yue, Kun Luo, Bo Xu
doaj +1 more source
Generalized Stacking Fault Energy of Al-Doped CrMnFeCoNi High-Entropy Alloy
Nanomaterials, 2019 Using first-principles methods, we investigate the effect of Al on the generalized stacking fault energy of face-centered cubic (fcc) CrMnFeCoNi high-entropy alloy as a function of temperature.
Xun Sun +5 more
doaj +1 more source
Towards First-principles Electrochemistry
, 2010 Chemisorbed molecules at a fuel cell electrode are a very sensitive probe of the surrounding electrochemical environment, and one that can be accurately monitored with different spectroscopic techniques.
Cancès, E. +3 more
core +1 more source
A first principles simulation of rigid water
, 2004 We present the results of Car-Parrinello (CP) simulations of water at ambient conditions and under pressure, using a rigid molecule approximation.
Allesch, M. +3 more
core +1 more source