Results 181 to 190 of about 1,610,034 (354)

The Atomic Structure and Mechanical Properties of ZIF-4 under High Pressure: Ab Initio Calculations. [PDF]

Molecules, 2022
Shi Z, Weng K, Li N.
europepmc   +1 more source

Sliding Ferroelectricity Driven Spin‐Layertronics in Altermagnetic Multilayers

Advanced Science, EarlyView.
Integrating sliding ferroelectricity with altermagnetism enables nonvolatile electrical control of spin and layer degrees of freedom. In bilayer CuF2, interlayer translation reverses layer‐locked spin‐split bands, establishing a multifunctional “spin‐layertronic” platform.
Rui Peng, Guangxu Su, Yangyang Fan, Jiaan Li, Fanxin Liu, Yee Sin Ang   +5 more
wiley   +1 more source

Study on the Reaction Mechanism of RuOx and Its Enhanced Hydrogen Evolution Reaction Activity

Advanced Science, EarlyView.
In situ Raman spectroscopy and DFT calculations reveal that, prior to the onset of HER, the surface of RuOx undergoes reversible reduction and structural reconstruction. The resulting Ru(II)O/Ru(IV)O2 configuration is identified as the true catalytically active species.
Liquan Zhang, Haobo Dong, Jianrui Feng, Longxiang Liu, Fei Guo, Liqun Kang, Guoliang Chai, Mohamed A. Ghanem, Xinde Chen, Ivan P. Parkin   +9 more
wiley   +1 more source

Comparison of the Performances of the Gaussian and Cadpac ab initio Program Packages on Different Computers

CHIMIA, 1991
Ten different benchmark tests have been performed for different versions of the Gaussian as well as for the Cadpac ab initio program package on nine different computers ranging from vector supercomputers to workstations. The test jobs form a set
Thomas Bally, Pierre-Alain Carrupt, Jacques Weber   +2 more
doaj  

Ab initio multichannel calculation of the Bethe surface and Compton defects for molecular hydrogen [PDF]

Hakon Volkmann, Alejandro Sáenz
openalex   +1 more source

Polarization Dynamics in Ferroelectrics: Insights Enabled by Machine Learning Molecular Dynamics

Advanced Science, EarlyView.
Machine learning molecular dynamics is presented as a route to capture polarization switching, domain wall kinetics, topological polar textures, and polar mechanical coupling beyond the limits of conventional atomistic methods. This Perspective surveys recent progress and identifies key methodological directions, including long‐range electrostatics ...
Dongyu Bai, Ri He, Junxian Liu, Liangzhi Kou   +3 more
wiley   +1 more source

Potential Energy Surface and Bound States of Ne-Li₂⁺(X²Σ_g⁺) van der Waals Complex Based on Ab Initio Calculations. [PDF]

J Phys Chem A, 2023
Mabrouk N, Dhiflaoui J, Saidi S, Bejaoui M, Alharzali N, Berriche H.   +5 more
europepmc   +1 more source

Phase‐Resolved Dual Control of Phenol Photodissociation at the Air–Water Interface From Structure‐Resolved Statistics

Advanced Science, EarlyView.
Faster phenol photolysis at the air–water interface arises from two cooperative factors: a more favorable initial microenvironment for solvent‐side electron stabilization, which lowers CI access, and a more labile hydrogen‐bond network, which more readily reorganizes to stabilize the dark‐state intermediate.
Qiang Yin, Jialing Shi, Jinping Zhao, Chengjun Li, Yongbo Xie, Benkun Tan, Da Wang, Ziyun Wang, Yu Mao   +8 more
wiley   +1 more source

\textit{Ab initio} no-core shell model calculations of the electric dipole polarizabilities and photoabsorption cross sections of the $A=3$ mirror nuclei

H. T. Zhao, C. Y. Zhai, J. P. Vary, H. Li, J. M. Dong, H. J. Ong, X. Zhao, Patrick J. Fasano, A. M. Shirokov, J. Chen, D. Y. Tao, B. Zhou, C. Ji, P. Yin   +13 more
openalex   +1 more source

Anisotropic Memristive Switching in NbOCl2 Enabled by Directional Oxygen Ion Migration

Advanced Science, EarlyView.
This study investigates strongly orientation‐dependent memristive switching in anisotropic NbOCl2, observed exclusively along the in‐plane c‐axis. The switching originates from direction‐selective oxygen‐ion migration and vacancy propagation that modulate the Pd/NbOCl2 Schottky barrier, enabling short‐term plasticity.
Caokun Wang, Yun Ji, Sanchali Mitra, Yufei Shi, Haofei Zheng, Yee Sin Ang, Kah‐Wee Ang   +6 more
wiley   +1 more source