Results 81 to 90 of about 719,189 (158)

Machine learning predicts atomistic structures of multielement solid surfaces for heterogeneous catalysts in variable environments

The Innovation
Solid surfaces usually reach thermodynamic equilibrium through particle exchange with their environment under reactive conditions. A prerequisite for understanding their functionalities is detailed knowledge of the surface composition and atomistic ...
Huan Ma, Yueyue Jiao, Wenping Guo, Xingchen Liu, Yongwang Li, Xiaodong Wen   +5 more
doaj   +1 more source

Structure alignment of ab initio SOD2 mutant models with the ab initio wild-type model.

, 2013
Structure alignment of ab initio SOD2 mutant models with the ab initio wild-type model.
Joelma Freire De Mesquita (421360), Mariana Dias Castela de Carvalho (421359)   +1 more
core   +1 more source

Ab-initio modeling of an anion C

, 2016
An anion C-60 pseudopotential is determined from an ab-initio-based approach. First, ab-initio calculations are performed to calculate the electronic charge density and the total electrostatic potential.
Ivan I. Vrubel, Vadim K. Ivanov, Roman G. Polozkov   +2 more
core   +1 more source

Ab initio potential energy surface and quantum dynamics for the H + CH4 → H2 + CH2

, 2011
Ab initio potential energy surface and quantum dynamics for the H + CH4 → H2 ...
张东辉, MichaelA.Collins, 周勇, 傅碧娜, 王春锐   +4 more
core  

Energy partitioning on intermolecular interactions: ab initio Monte Carlo study of water dimer

Condensed Matter Physics, 2007
Ab initio Monte Carlo computations were carried out on H2O dimer system. By introducing the energy partitioning scheme that we have developed recently, ab initio calculated H2O-H2O interaction can be analyzed from the viewpoint of atom-atom interaction ...
T.Amano, H.Sato, S.Sakaki
doaj   +1 more source

Ab initio Spin-Mapping Non-adiabatic Dynamics Simulations of Photochemistry [PDF]

We perform on-the-fly non-adiabatic molecular dynamics simulations using the recently developed spin-mapping formalism. Two quantum dynamics approaches based on this mapping formalism, (i) the fully linearized spin-LSC and (ii) the partially linearized ...
Deping , Hu, Braden, Weight, Arkajit , Mandal, Pengfei, Huo   +3 more
core   +1 more source

Ab Initio Auxiliary-Field Quantum Monte Carlo in the Thermodynamic Limit

Physical Review X
Ab initio auxiliary-field quantum Monte Carlo (AFQMC) is a systematically improvable many-body method, but its application to extended solids has been severely limited by unfavorable computational scaling and memory requirements that obstruct rigorous ...
Jinghong Zhang, Meng-Fu Chen, Adam Rettig, Tong Jiang, Paul J. Robinson, Hieu Q. Dinh, Anton Z. Ni, Joonho Lee   +7 more
doaj   +1 more source

viewpoint of ab initio approach

, 2004
the anions OCN -, SCN - have been investigated ab initio at the RHF/6-31G(d)
Alexei N. Pankratov, Sergei S. Khmelev
core  

A Practical Ab Initio Quantum Chemistry Course Using the. . .

, 1996
. Teaching quantum chemistry has become an important issue, and the demand for textbooks and practical exercises at different levels of skill and background has risen substantially.
Peter Flukiger, Technische Hochschule, Politecnico Federale Di Zurigo, Calcolo Scientifico, Ab Initio, Anouk Hilger, A Practical, George Vacek, Hans Peter Luthi   +8 more
core  

Ab Initio Thermoelectric Transport Calculations of Alloyed Half-Heuslers. [PDF]

Adv Sci (Weinh)
Kumar A, Sahni B, Neophytou N.
europepmc   +1 more source