Results 231 to 240 of about 1,053,365 (324)

Specific interactions between fluorinated vitamin-D₃ derivatives and vitamin-D receptor: molecular mechanics and ab initio fragment molecular orbital calculations. [PDF]

J Mol Model
Yuguchi M, Takenaka S, Nakatani C, Nagura Y, Sabishiro H, Chimura N, Kittaka A, Takimoto-Kamimura M, Kurita N.   +8 more
europepmc   +1 more source

Dual‐Site Synergistic Mechanism via Single‐Atom and Vacancy Drives Lattice Oxygen Activation in Layered Double Hydroxides

Advanced Science, EarlyView.
A strategy utilizing high‐energy ion beam technology to engineer defects in layered double hydroxide (LDH) nanosheets enables the high loading of non‐noble metal Mo single atoms. The synergistic effect between oxygen vacancies and single atoms promotes a novel mechanism for lattice oxygen activation, thereby significantly enhancing the oxygen evolution
Shixin Wu, Wenyu Lu, Shijun Zhao, Kai Zhao, Ning Yan, Liqiu Huang, Derun Li, Tao Jiang, Hengyi Wu, Feng Ren   +9 more
wiley   +1 more source

An Ab Initio Study of Aqueous Copper(I) Speciation in the Presence of Chloride. [PDF]

Molecules
Whynot DCM, Corbeil CR, Mercer DJW, Pye CC.   +3 more
europepmc   +1 more source

TigrScan and GlimmerHMM: two open source ab initio eukaryotic gene-finders

Bioinform., 2004
William H. Majoros, M. Perțea, S. Salzberg   +2 more
semanticscholar   +1 more source

Unraveling Energy Flow Mechanisms in Semiconductors by Ultrafast Spectroscopy: Germanium as a Case Study

Advanced Science, EarlyView.
A multi‐technique pump‐probe setup capable of performing both transient reflectivity and time‐resolved Raman spectroscopy after ultrafast excitation, provides a comprehensive understanding of ultrafast electronic and phononic processes. Distinct decay rates for the temperature, frequency, and linewidth of the phonon mode in germanium are observed ...
Grazia Raciti, Begoña Abad, Riccardo Dettori, Raja Sen, Aswathi K. Sivan, Jose M. Sojo‐Gordillo, Nathalie Vast, Riccardo Rurali, Claudio Melis, Jelena Sjakste, Ilaria Zardo   +10 more
wiley   +1 more source

Benchmarking CuₙO (n = 1, 2) complexes via ab initio methods: structural, electronic, and thermodynamic insights with biochemical relevance. [PDF]

J Mol Model
Flores R, Soriano-Agueda L, Franco-Pérez M, Gómez-Balderas R.   +3 more
europepmc   +1 more source

Laser‐Induced Ultrafast Magnetic Phase Transition in 2D Van Der Waals Antiferromagnetic Heterostructures

Advanced Science, EarlyView.
In this work, ultrafast laser‐induced spin transfer and spin relaxation dynamics in 2D van der Waals antiferromagnetic CrI3/CrGeTe3 heterostructures are investigated. Laser excitation is demonstrated to induce pronounced interlayer nonequilibrium spin dynamics and ultrafast magnetic moment reconstruction, driving a transition from an antiferromagnetic (
Yang Wu, Fulu Zheng, San‐Dong Guo, Thomas Frauenheim, Zhaobo Zhou, Junjie He   +5 more
wiley   +1 more source

Ab Initio DFT Study of the Interactions of Americium and Curium Ions with Graphene Oxide. [PDF]

ACS Omega
Sun N, Sun L, Peng Z, Shen X, Liu Z, Qiu N, Xu Z, Su M, Du S.   +8 more
europepmc   +1 more source

Wide‐Range Adaptive Metal Oxide for Hydrogen Sulfide Detection From Earth to Space‐Like Environments

Advanced Science, EarlyView.
This work presents a gas sensing platform based on Cu‐doped SnO2 microspheres that operates reliably from ambient to space‐like conditions. The sensor maintains performance across vacuum and cryogenic environments, bypassing traditional oxygen‐mediated mechanisms, utilizing direct chemisorption and interfacial charge transfer.
Xi Chen, Jiaxin Chen, Yanghui Liu, Junhao Cao, Yang Yuan, Kaixin Chen, Yilang Ye, Tongshuai Yang, Yongqing Fu, Wei Luo   +9 more
wiley   +1 more source

An artificial intelligence accelerated ab initio molecular dynamics dataset for electrochemical interfaces. [PDF]

Sci Data
Zhuang YB, Liu C, Zhu JX, Hu JY, Le JB, Li JQ, Wen XJ, Fan XT, Jia M, Li XY, Chen A, Li L, Lin ZL, Xu WH, Cheng J.   +14 more
europepmc   +1 more source