Results 161 to 170 of about 174,741 (346)

Ab initio calculations for well deformed nuclei: 40Mg and 42Si

Physics Letters B
We performed ab initio valence-space in-medium similarity renormalization group calculations based on chiral nucleon-nucleon and three-nucleon interactions to study the neutron-rich nuclei around N=28, where the experimental and theoretical evidence ...
Q. Yuan, J.G. Li, H.H. Li
doaj   +1 more source

Superionic Amorphous Li2ZrCl6 and Li2HfCl6

Advanced Materials, EarlyView.
Amorphous Li2HfCl6 and L2ZrCl6 are shown to be promising solid‐state electrolytes with predicted ionic conductivities >20 mS·cm−1. Molecular dynamics simulations with machine‐learning force fields reveal that anion vibrations and flexible MCl6 octahedra soften the Li coordination cage and enhance mobility. Correlation between Li‐ion diffusivity and the
Shukai Yao, De‐en Jiang
wiley   +1 more source

Efficient multidimensional free energy calculations for ab initio molecular dynamics using classical bias potentials

, 2000
Joost VandeVondele, Ursula Röthlisberger   +1 more
openalex   +2 more sources

On equation of state, elastic, and lattice dynamic stability of bcc bismuth under high pressure: Ab-initio calculations [PDF]

, 2014
D. Mukherjee, B. D. Sahoo, K. D. Joshi, Satish C. Gupta   +3 more
openalex   +1 more source

Activating a Metallization Switch for Record Hydrogen Evolution in Single‐Atom Modified Polar MOF Piezocatalysts

Advanced Materials, EarlyView.
ABSTRACT Piezocatalytic hydrogen evolution enables the conversion of mechanical energy into chemical fuels, but its efficiency is constrained by a trade‐off between piezoelectric polarization and electronic conductivity. Strong piezoelectric polarization is essential for sufficient driving force, yet highly polar materials typically suffer from poor ...
Chongyan Hao, Xinwei Guan, Yang Wu, Lingfeng Zhu, Yiwen Mai, Thomas Frauenheim, Zhenping Fu, Yalin Lu, Shidong Wang, Hanxing Liu, Hua Hao, Shujun Zhang, Zhenxiang Cheng, Xiaoning Li   +13 more
wiley   +1 more source

Why Is the Mechanism Underlying the Chiral‐Induced Selectivity Effect Still Challenging?

Advanced Materials, EarlyView.
The chiral‐induced spin selectivity (CISS) effect is observed in many experimental configurations and for different materials. However, there are theoretical challenges in attempting to explain those results. A qualitative framework for explaining all the results is presented.
Ron Naaman, Yossi Paltiel
wiley   +1 more source

Theoretical study of the structures of Schiff base compounds and thermodynamic study of the tautomerism reactions by ab initio calculations

, 2016
Ali Hossein Kianfar, Roghayeh Hashemi Fath   +1 more
openalex   +1 more source

Inter‐Atomic Synergy on Single‐Atom Alloy Promotes Cyclohexanone Oxime Electrosynthesis

Advanced Materials, EarlyView.
Electrosynthesis of cyclohexanone oxime using renewable electricity offers a greener alternative to traditional energy‐intensive methods. Here, we develop a Fe1Bi single‐atom alloy that delivers 70.9% Faradaic efficiency and 0.94 mmol cm−2 h−1 yield rate through the atomic‐scale synergistic mechanism.
Panlong Zhai, Chen Wang, Guan Sheng, Chao Ye, Jungang Hou, Qinfen Gu, Tao Ling, Ye Zhu, Pei Liang, Xin Wang, Jieqiong Shan   +10 more
wiley   +1 more source

Ab initio, nonperturbative calculations of laser-induced continuum structure in helium [PDF]

, 2000
Emmanuel Paspalakis, N. J. Kylstra, P. L. Knight   +2 more
openalex   +1 more source

Ab Initio Metadynamics Calculations Reveal Complex Interfacial Effects in Acetic Acid Deprotonation Dynamics [PDF]

, 2021
Sohag Biswas, Bryan M. Wong
openalex   +1 more source