Results 291 to 300 of about 170,778 (310)

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

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

Ab Initio NMR Spectra for Molecular Systems with a Thousand and More Atoms: A Linear-Scaling Method

Angewandte Chemie - International Edition, 2004
Christian Ochsenfeld, Jörg Kussmann, Felix Koziol   +2 more
exaly  

Ab Initio

2008
openaire   +1 more source

Crystal structure prediction usingab initioevolutionary techniques: Principles and applications

Journal of Chemical Physics, 2006
Artem R Oganov, Colin W Glass, Oganov Artem R   +2 more
exaly  

Ab initio simulation of charged slabs at constant chemical potential

Journal of Chemical Physics, 2001
Ali Alavi, Jorge Kohanoff, R M Lynden-Bell   +2 more
exaly  

Aqueous solutions: state of the art in ab initio molecular dynamics

Philosophical Transactions Series A, Mathematical, Physical, and Engineering Sciences, 2014
Ali Hassanali, Jérôme Cuny, Vincenzo Verdolino   +2 more
exaly  

Ab initio ?????????????? ???????????????? ???????????? ?? ?????????????????? ?? ???????? ?????????????? ???????????????????????????????? Ne ?????? ??????????????????

2017
???????????????????????? ???????????????????? ab initio ?????????????????????? ???????????????? ???? ?????????????????????????? ???????????????????? ???????????????? Ne ?? ????????????, ???? ???????? ???????????????? ???????????????????? ?????????????????????? ???????????????? ?? ???????????????????? ????????????????????. ???? ?????????????????? ???????
openaire   +1 more source

An examination of ab initio results for the helium potential energy curve

Journal of Chemical Physics, 1991
Ronald A Aziz, Aziz Ronald A
exaly  

Ab initio path integral molecular dynamics: Basic ideas

Journal of Chemical Physics, 1996
Michele Parrinello, Marx Dominik
exaly  

Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions

Journal of Chemical Physics, 2001
Srinivasan S Iyengar, H Bernhard Schlegel, John M Millam   +2 more
exaly