Results 281 to 290 of about 855,474 (292)

Recent density functional theory model calculations of drug metabolism by cytochrome P450

Coordination Chemistry Reviews, 2012
Yong Wang, Ke-Li Han, Dongmei Li
exaly  

Plane wave density functional calculations

2011
openaire   +1 more source

The density functional formalism, its applications and prospects

Reviews of Modern Physics, 1989
Robert O Jones
exaly  

Understanding the interactions between lithium polysulfides and N-doped graphene using density functional theory calculations

Nano Energy, 2016
Ji Liang, Feng Li, Riichiro Saito
exaly  

Electronic excitations: density-functional versus many-body Green’s-function approaches

Reviews of Modern Physics, 2002
Giovanni Onida, Lucia Reining, Angel Rubio   +2 more
exaly  

Molecular density functional calculations in the regular relativistic approximation: Method, application to coinage metal diatomics, hydrides, fluorides and chlorides, and comparison with first-order relativistic calculations

Journal of Chemical Physics, 1998
Christoph van Wüllen
exaly  

Real-space density functional calculations

2011
openaire   +1 more source

A high-throughput infrastructure for density functional theory calculations

Computational Materials Science, 2011
Anubhav Jain, Geoffroy Hautier, Shyue Ping Ong   +2 more
exaly  

Time-dependent density functional calculations

2011
openaire   +1 more source

Time-dependent density-functional description of nuclear dynamics

Reviews of Modern Physics, 2016
Takashi Nakatsukasa, Masayuki Matsuo
exaly