Results 61 to 70 of about 120,383 (265)

First-principles electronic-band calculations on organic conductors

Science and Technology of Advanced Materials, 2009
Predicting electronic-band structures is a key issue in understanding the properties of materials or in materials design. In this review article, application examples of first-principles calculations, which are not based on adjustable empirical ...
Shoji Ishibashi
doaj  

Linear and nonlinear Edelstein effects in chiral topological semimetals

Materials Today Quantum
Recently, there has been growing interest in achieving on-demand control of magnetism through electrical and optical means. In this work, we provide first-principles predictions for the linear and nonlinear Edelstein effects (LEE and NLEE) in the chiral ...
Haowei Xu, Ju Li
doaj   +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

First-principles study of strain effects on hydrogen trapping at vacancy clusters in BCC iron

Journal of Materials Research and Technology
Vacancies, as typical hydrogen traps, play a critically important but poorly understood role in the hydrogen-induced failure of body-centered cubic (BCC) iron.
Kai Xia, Lin Cheng, Zemin Xu, Hengfu Lin, Kaiming Wu   +4 more
doaj   +1 more source

First-principles calculation of entropy for liquid metals [PDF]

Physical Review E, 2013
We demonstrate the accurate calculation of entropies and free energies for a variety of liquid metals using an extension of the two phase thermodynamic (2PT) model based on a decomposition of the velocity autocorrelation function into gas-like (hard sphere) and solid-like (harmonic) subsystems.
openaire   +3 more sources

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, Trina Dykstra‐MacPherson, Mathias A. Bell, Peter L. Davies, Ruby May A. Sullan   +4 more
wiley   +1 more source

Surface-Dependent Isotopic Adsorption of CO on α-Al₂O₃: Role of Weak Interactions and Zero-Point Energy

Molecules
Carbon isotopes, particularly 13C, are critical for applications in food authentication, biomedical diagnostics, and metabolic research; however, their efficient separation remains challenging due to their low natural abundance.
Qun Yang, Xiyue Cheng, Qian Xu, Shuiquan Deng   +3 more
doaj   +1 more source

Thermoelectric properties of MoC monolayers from first-principles calculations

AIP Advances, 2020
The thermoelectric properties of molybdenum monocarbide (MoC) monolayers, a new 2D material, are calculated from first-principles calculations using Boltzmann transport theory.
Yan Wang, Yu Zhou, Xiao-Ping Liu, Zhao-Yi Zeng, Cui-E. Hu, Xiang-Rong Chen   +5 more
doaj   +1 more source

Valosin‐containing protein counteracts ATP‐driven dissolution of FUS condensates through its ATPase activity in vitro

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, Shin‐ichi Tate, Kyota Yasuda   +2 more
wiley   +1 more source

The dominant roles of “electron-density-mechanism” and “chemical-bonding-mechanism” for hydrogen in molybdenum and lithium

Nuclear Materials and Energy
Using first-principles calculations, we have systematically studied structures and thermodynamic stability of interstitial H as well as the H-vacancy interaction in molybdenum (Mo) and lithium (Li).
Quan-Fu Han, Zongru Li, Keying Cheng, Peng Shao, Kun Jie Yang, Yue-Lin Liu   +5 more
doaj   +1 more source