Results 101 to 110 of about 71,384 (267)

State-to-State Rate Constants for the O(³P)H₂(v) System: Quasiclassical Trajectory Calculations

Fire
The rate constants of elementary processes in the atom–diatom system O(3P)+H2(v), including the processes of vibrational relaxation and dissociation, were studied using the quasiclassical trajectory method.
Alexey V. Pelevkin, Ilya V. Arsentiev, Ilya N. Kadochnikov, Ivan A. Zubrilin, Evgeny P. Filinov, Denis V. Yakushkin   +5 more
doaj   +1 more source

Mechanistic Analysis of Large Atomic Models of Molten Salt

Advanced Science, EarlyView.
This work uncovers the physical mechanism of large atomic models for molten salts by linking atomic contribution to electronic structure features. We demonstrate that energy predictions are physically determined by the local occupancy of frontier orbitals.
Yuliang Guo, Xiaobo Sun, Xiaoli Xi, Zuoren Nie   +3 more
wiley   +1 more source

Superradiance and Broadband Emission Driving Fast Electron Dephasing in Open Quantum Systems

Advanced Science, EarlyView.
We uncover the physical origin of ultrafast electron dephasing in solid‐state high‐harmonic generation by simulating the Lindblad equation for the dissipative Hubbard model. Coexistence of Dicke superradiance and broadband emission is revealed, whose destructive interference shortens the effective scattering time and provides a unified picture of ...
Gimin Bae, Youngjae Kim, Jae Dong Lee
wiley   +1 more source

Basal Plane Activation of SnS2 Thin‐Film by Fluorine Doping for Selective Solar‐Driven CO2 Reduction With Enhanced Quantum Efficiency

Advanced Science, EarlyView.
The synergistic effect of fluorine doping and sulfur vacancies boosts the activity of the active sites without active‐site modulation, leading to enhanced CO2 photoreduction efficiency and a selectivity switch from CH4 to CO on tin disulfide continuous thin films. ABSTRACT Photocatalytic conversion of CO2 into value‐added fuels offers a viable approach
Tadios Tesfaye Mamo, Mohammad Qorbani, Adane Gebresilassie Hailemariam, Putikam Raghunath, Che‐Men Chu, Wen‐Hsin Yuan, Amr Sabbah, Yen‐Yu Wang, Shuo‐Yun Chang, Ming‐Chang Lin, Wei‐Yen Woon, Yu‐Jung Lu, Heng‐Liang Wu, Ken‐Tsung Wong, Kuei‐Hsien Chen, Li‐Chyong Chen   +15 more
wiley   +1 more source

Transfer learning for molecular property predictions from small datasets

AIP Advances
Machine learning has emerged as a new tool in chemistry to bypass expensive experiments or quantum-chemical calculations, for example, in high-throughput screening applications.
Thorren Kirschbaum, Annika Bande
doaj   +1 more source

Tunable Negative Thermal Expansion in Fe/Cr‐Substituted Nd2Co17 Compounds via Magnetoelastic Coupling

Advanced Science, EarlyView.
This study achieves anisotropic thermal expansion tuning in Nd2(Co1‐xFex)17‐yCry compounds via a magnetoelastic strategy. Variable‐temperature synchrotron X‐ray diffraction reveals that increased Fe content induces switchable lattice responses. Compositional control reduces the volume expansion coefficient αV by 20% (x═0.7) and modulates TC (442–625 K),
Jiayuan Li, Chenfei Qv, Haoran Tu, Qinfen Gu, Wayne D. Hutchison, Stewart J. Campbell, Zhenxiang Cheng, Wenquan Wang, Jianli Wang   +8 more
wiley   +1 more source

ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals

Advanced Science, EarlyView.
The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray, Andrew R. Castillo, Manoj Kolel‐Veetil, Surya R. Kalidindi   +3 more
wiley   +1 more source

Synergistic Spin‐Polarization and Single‐Atom Engineering in Magnetic Heterojunctions for Efficient Solar Water Splitting

Advanced Science, EarlyView.
High‐throughput screening led to the identification of 67 Z‐scheme heterojunctions (comprising 2D magnetic transition metal halides and non‐magnetic transition metal chalcogenides). For CrI3/MoTe2 and CrI3/WTe2, electronic structure analysis demonstrated that synergistic crystallographic point group and built‐in electric field effects generate a ...
Hongyang Ren, Zhenzhou Guo, Huirong Wu, Peilin Huang, Jie Yang, Jie Zhang, Guangqian Ding, Hongkuan Yuan, Biao Wang   +8 more
wiley   +1 more source

A comprehensive exploration of structural and electronic properties of molybdenum clusters

APL Materials
Molybdenum clusters, characterized by their unique structure and intriguing catalytic properties, have gained significant attention in recent years. In several existing studies, density functional theory (DFT) methods have been used to find the lowest ...
Yao Wei, Valera Veryazov, Lev Kantorovich   +2 more
doaj   +1 more source

Magnetoelectric Nanoparticle‐Based Wireless Brain–Computer Interface: Underlying Physics and Projected Technology Pathway

Advanced Science, EarlyView.
Magnetoelectric nanoparticles (MENPs) enable fully wireless, minutely invasive neuromodulation, and potentially neural recording, by converting magnetic into electric and, conversely, electric into magnetic fields, respectively, at high spatiotemporal resolution.
Elric Zhang, Max Shotbolt, Mostafa Abdel‐Mottaleb, Shawnus Chen, Victoria Andre, Jieyuan Tian, Jonathan Shulgach, Max Murphy, Brian Noga, Ping Liang, Darcy Griffin, Douglas Weber, Marta Pardo, Salvador Pane, Sakhrat Khizroev   +14 more
wiley   +1 more source