Results 171 to 180 of about 951 (186)

Analytic derivative couplings in time-dependent density functional theory: Quadratic response theory versus pseudo-wavefunction approach

Journal of Chemical Physics, 2015
Xing Zhang, John M Herbert, Herbert John M   +2 more
exaly  

Analytic cubic and quartic force fields using density-functional theory

Journal of Chemical Physics, 2014
Magnus Ringholm, Dan Jonsson, Radovan Bast   +2 more
exaly  

A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation

Molecular Physics, 2010
Yihan Shao, Chao-Ping Hsu, Martin Head-Gordon   +2 more
exaly  

Dipole moments from atomic-number-dependent potentials in analytic density-functional theory

Journal of Chemical Physics, 2006
Brett I Dunlap, Shashi P Karna, Rajendra R Zope   +2 more
exaly  

Lifting the Pt{100} surface reconstruction through oxygen adsorption: A density functional theory analysis

Journal of Chemical Physics, 2005
N Aaron Deskins, Jochen Lauterbach, Kendall T Thomson   +2 more
exaly  

Efficient implementations of analytic energy gradient for mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT)

Journal of Chemical Physics, 2019
Seunghoon Lee, Hiroya Nakata, Sangyoub Lee   +2 more
exaly  

Construct Validity of Functional Capacity Evaluation Lifting Tests in Construction Workers on Sick Leave as a Result of Musculoskeletal Disorders

Archives of Physical Medicine and Rehabilitation, 2009
Vincent Gouttebarge, Haije Wind, Judith K Sluiter   +2 more
exaly  

Analytic energy gradient in combined time-dependent density functional theory and polarizable force field calculation

Journal of Chemical Physics, 2010
Hui Li, Hui Li A
exaly  

Computationally simple, analytic, closed form solution of the Coulomb self-interaction problem in Kohn–Sham density functional theory

Solid State Communications, 2012
A Gonis, M Dane, D M Nicholson
exaly  

Lifting line theory for wing-in-ground effect in proximity to a free surface

Journal of Engineering Mathematics, 2011
Zhi Zong, Zong Z
exaly