Results 151 to 158 of about 719,189 (158)

In pursuit of the ab initio limit for conformational energy prototypes

Journal of Chemical Physics, 1998
Attila G. Császár, Wesley D Allen, Henry F. Schaefer   +2 more
exaly  

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

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

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

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

Aqua–potassium(I) complexes: Ab initio study

Journal of Chemical Physics, 1999
Kwang Soo Kim, Jongseob Kim, Sik Lee
exaly  

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

Journal of Chemical Physics, 1991
Ronald A Aziz
exaly  

Ab initio path integral molecular dynamics: Basic ideas

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

Ab initio energy‐adjusted pseudopotentials for the noble gases Ne through Xe: Calculation of atomic dipole and quadrupole polarizabilities

Journal of Chemical Physics, 1995
Michael Dolg, Hermann Stoll, Andreas Nicklass   +2 more
exaly  

Elastic properties of CrAlC thin films probed by nanoindentation and ab initio molecular dynamics

Scripta Materialia, 2007
Jochen M. Schneider, Denis Music, Joachim Mayer   +2 more
exaly