Results 81 to 90 of about 958,961 (292)

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

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

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

AAA+ protein unfoldases—the Moirai of the proteome

FEBS Letters, EarlyView.
AAA+ unfoldases are essential molecular motors that power protein degradation and disaggregation. This review integrates recent cryo‐electron microscopy (cryo‐EM) structures and single‐molecule biophysical data to reconcile competing models of substrate translocation.
Stavros Azinas, Marta Carroni
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

First-principles calculations of the self-trapped exciton in crystalline NaCl

, 2000
The atomic and electronic structure of the lowest triplet state of the off-center (C2v symmetry) self-trapped exciton (STE) in crystalline NaCl is calculated using the local-spin-density (LSDA) approximation.
A. B. Shick, A. I. Liechtenstein, A. L. Shluger, A. N. Jette, A. Svane, A. Svane, C. P. Slichter, D. M. Ceperley, F. Mauri, G. Raunio, J. P. Perdew, J. T. Devreese, K. S. Song, K. S. Song, K. S. Song, K. Tanimura, K. Tanimura, M. Alatalo, M. Ikezawa, M. N. Kabler, M. R. Pederson, M. Weinert, N. Chetty, Philip B. Allen, R. S. Knox, R. T. Williams, R. T. Williams, R. T. Williams, S. E. Derenzo, S. Froyen, T. G. Castner, T. Suzuki, V. E. Puchin, V. E. Puchin, Vasili Perebeinos, X. Zhang   +35 more
core   +1 more source

Infrared laser sampling of low volumes combined with shotgun lipidomics reveals lipid markers in palatine tonsil carcinoma

Molecular Oncology, EarlyView.
Nanosecond infrared laser (NIRL) low‐volume sampling combined with shotgun lipidomics uncovers distinct lipidome alterations in oropharyngeal squamous cell carcinoma (OPSCC) of the palatine tonsil. Several lipid species consistently differentiate tumor from healthy tissue, highlighting their potential as diagnostic markers.
Leonard Kerkhoff, Manuela Moritz, Dennis Eggert, Anna Worthmann, Joerg Heeren, Henrike Zech, Till S. Clauditz, Waldemar Wilczak, Hartmut Schlüter, Christian S. Betz, Arne Böttcher, Jan Hahn   +11 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

A quantum fluid of metallic hydrogen suggested by first-principles calculations

, 2004
It is generally assumed that solid hydrogen will transform into a metallic alkali-like crystal at sufficiently high pressure. However, some theoretical models have also suggested that compressed hydrogen may form an unusual two-component (protons and ...
D Alfe, E Gregoryanz, E Wigner, EG Brovman, Eric Schwegler, F Datchi, F Moshary, Giulia Galli, H Chacham, HK Mao, I Souza, J Jayaraman, JP Perdew, JR Morris, K Nagao, N Marzari, NW Ashcroft, NW Ashcroft, NW Ashcroft, P Loubeyre, PJ Steinhardt, R Car, RJ Hemley, RJ Hemley, S Izvekov, S Scandolo, SA Bonev, Stanimir A. Bonev, T Ogitsu, T Yoshida, Tadashi Ogitsu, V Diatschenko, VV Kechin, VV Kechin   +33 more
core   +1 more source

Tumour–host interactions in Drosophila: mechanisms in the tumour micro‐ and macroenvironment

Molecular Oncology, EarlyView.
This review examines how tumour–host crosstalk takes place at multiple levels of biological organisation, from local cell competition and immune crosstalk to organism‐wide metabolic and physiological collapse. Here, we integrate findings from Drosophila melanogaster studies that reveal conserved mechanisms through which tumours hijack host systems to ...
José Teles‐Reis, Tor Erik Rusten
wiley   +1 more source