Results 51 to 60 of about 952,884 (290)

Magnetic-induced phonon anisotropy in ZnCr$_2$O$_4$ from first principles

, 2006
We have studied the influence of magnetic order on the optical phonons of the geometrically frustrated spinel ZnCr$_2$O$_4$ from first-principles. By mapping the first-principles phonon calculations onto a Heisenberg-like model, we developed a method to ...
Craig J. Fennie, Karin M. Rabe, U. V. Waghmare, W. Baltensperger   +3 more
core   +1 more source

Interplay between circadian and other transcription factors—Implications for cycling transcriptome reprogramming

FEBS Letters, EarlyView.
This perspective highlights emerging insights into how the circadian transcription factor CLOCK:BMAL1 regulates chromatin architecture, cooperates with other transcription factors, and coordinates enhancer dynamics. We propose an updated framework for how circadian transcription factors operate within dynamic and multifactorial chromatin landscapes ...
Xinyu Y. Nie, Jerome S. Menet
wiley   +1 more source

Theoretical Study on the Dynamical Stability, Chemical Bonding, and Electronic Properties of LaBH8 and LaBeH8 Under Pressure

Advanced Physics Research
LaBH8 and LaBeH8, as typical Fm‐3m XYH8‐type hydrides, are predicted with outstanding superconductivity below megabar pressure. Notably, LaBeH8 has been successfully synthesized with the predicted XYH8‐type structure and measured to have a critical ...
Xiaokuan Hao, Xudong Wei, Xiaoxu Song, Jingyu Niu, Cheng Lu, Lin Wang, Guoying Gao, Yongjun Tian   +7 more
doaj   +1 more source

Structure maps for hcp metals from first principles calculations

, 2010
The ability to predict the existence and crystal type of ordered structures of materials from their components is a major challenge of current materials research.
Gus L. W. Hart, Ohad Levy, P. Villars, R. P. McCormack, Stefano Curtarolo, W. Hume-Rothery   +5 more
core   +1 more source

Phonons calculated from first-principles [PDF]

École thématique de la Société Française de la Neutronique, 2011
First-principle phonon calculations can be performed using standard DFT program and the direct method. For that the supercell of studied crystal must be optimized, the Hellmann-Feynman forces derived, the dynamical matrix constructed and diagonalized, and hence all phonon modes calculated. The method has already been applied to large number of crystals,
openaire   +1 more source

Real‐time assay of ribonucleotide reductase activity with a fluorescent RNA aptamer

FEBS Letters, EarlyView.
Ribonucleotide reductases (RNR) synthesize DNA building blocks de novo, making them crucial in DNA replication and drug targeting. FLARE introduces the first single‐tube real‐time coupled RNR assay, which enables isothermal tracking of RNR activity at nanomolar enzyme levels and allows the reconstruction of allosteric regulatory patterns and rapid ...
Jacopo De Capitani, Noemi E. Nwosu, Viktoria Gocke, Müge Kasanmascheff, Hannes Mutschler   +4 more
wiley   +1 more source

Design principles for optimizing pyroelectric responses of doped HfO2

Applied Physics Express
Ferroelectric HfO _2 is an emerging pyroelectric material with promising energy-harvesting applications. Herein, via ab-initio molecular dynamics simulations, we investigate the role of dopants in tailoring the pyroelectricity in ferroelectric HfO _2 ...
Jian Liu
doaj   +1 more source

Four new tetragonal superhard sp3 carbon allotropes with wide direct band gaps

Results in Physics
In this study, four new tetragonal sp3 carbon allotropes with high dynamic and mechanical stabilities (I41/acd-C112, I4/mcm-C128, I4/mcm-C112, and I41/amd-C64) were predicted using first-principles calculations. The I41/acd-C112, I4/mcm-C128, I4/mcm-C112,
Xiaofei Jia, Qun Wei, Meiguang Zhang, Xuanmin Zhu   +3 more
doaj   +1 more source

First-principles calculations of quantum transitions at local centers

Optical Materials: X, 2020
Fundamental quantum transitions at local centers are the basis for numerous technologies, including LED, laser, photodetection, and quantum computing.
Mao-Hua Du, Fernando A. Reboredo
doaj   +1 more source

Quantitative prediction of corrosion resistance in ferrous alloys: A first-principles study of coupled doping of alloying elements

Journal of Materials Research and Technology, 2023
The corrosion resistance of ferrous alloys is greatly influenced by the presence of alloying elements, however, predicting the coupling effects of these elements remains a challenge.
You Chen, Qingfeng Hou, Haitao Wang, En-Hou Han, Mingyang Gao, Zhiwei Qiao   +5 more
doaj   +1 more source