Results 141 to 150 of about 719,189 (158)

Covalency and chemical bonding in transition metal complexes: An ab initio based ligand field perspective

Coordination Chemistry Reviews, 2017
Saurabh Kumar Singh, Julien Eng, Mihail Atanasov   +2 more
exaly  

Energy‐adjusted ab initio pseudopotentials for the first row transition elements

Journal of Chemical Physics, 1987
Michael Dolg, Hermann Stoll, U Wedig
exaly  

Ab Initio Crystal Field for Lanthanides

Chemistry - A European Journal, 2017
Liviu Ungur, Liviu F. Chibotaru
exaly  

Crystal structure prediction using ab initio evolutionary techniques: Principles and applications

Journal of Chemical Physics, 2006
Artem Oganov, Colin W Glass
exaly  

Ab initio multiple cloning algorithm for quantum nonadiabatic molecular dynamics

Journal of Chemical Physics, 2014
Dmitrii V Shalashilin, William J. Glover, Todd Martinez   +2 more
exaly  

The determination of an accurate isotope dependent potential energy surface for water from extensive ab initio calculations and experimental data Available to Purchase

Journal of Chemical Physics, 1997
Harry Partridge
exaly  

Ab Initio Calculations of Absorption Spectra of Large Molecules in Solution: Coumarin C153†

Angewandte Chemie - International Edition, 2007
Vincenzo Barone, Roberto Improta, Fabrizio Santoro   +2 more
exaly  

On-the-fly ab initio molecular dynamics with multiconfigurational Ehrenfest method

Journal of Chemical Physics, 2012
Dmitrii V Shalashilin, Kenichiro Saita
exaly  

Ab Initio Calculation of Rate Constants for Molecule–Surface Reactions with Chemical Accuracy

Angewandte Chemie - International Edition, 2016
Joachim Sauer, Maristella Alessio, GiovanniMaria Piccini   +2 more
exaly  

Ab initio simulation of charged slabs at constant chemical potential

Journal of Chemical Physics, 2001
Jorge Kohanoff, Ruth Lynden-Bell, A Alavi   +2 more
exaly