Results 291 to 300 of about 10,862,879 (307)

Molecular Excitation Energies to High-Lying Bound States From Time-Dependent Density-Functional Response Theory: Characterization and Correction of the Time-Dependent Local Density Approximation Ionization Threshold

Journal of Chemical Physics, 1998
Mark E Casida, Dennis R Salahub, Kim C Casida   +2 more
exaly  

Prediction of Molecular Properties and Molecular Spectroscopy With Density Functional Theory: From Fundamental Theory to Exchange-Coupling

Coordination Chemistry Reviews, 2009
Frank Neese
exaly  

Recent Developments in Libxc — A Comprehensive Library of Functionals for Density Functional Theory

SoftwareX, 2018
Susi Lehtola, Conrad Steigemann, Miguel A. L. Marques   +2 more
exaly  

The Spin–Flip Approach Within Time-Dependent Density Functional Theory: Theory and Applications to Diradicals

Journal of Chemical Physics, 2003
Anna Krylov, Yihan Shao, Martin Head-Gordon   +2 more
exaly  

Time-Dependent Density Functional Theory for Molecules in Liquid Solutions

Journal of Chemical Physics, 2001
Vincenzo Barone, Maurizio Cossi
exaly  

Density-Functional Theory

2022
Tuan Hung Nguyen, Ahmad R. T. Nugraha, Riichiro Saito   +2 more
openaire   +1 more source

An Efficient Implementation of Time-Dependent Density-Functional Theory for the Calculation of Excitation Energies of Large Molecules

Journal of Chemical Physics, 1998
Gustavo Scuseria
exaly  

Density Functional Theory of Atoms and Molecules

1980
Robert G Parr
exaly  

Challenges for Density Functional Theory

Chemical Reviews, 2012
Weitao Yang, Aron J Cohen, Paula Mori-Sánchez   +2 more
exaly  

Failure of Density-Functional Theory and Time-Dependent Density-Functional Theory for Large Extended π Systems

Journal of Chemical Physics, 2002
Jeffrey R. Reimers, Zheng-Li Cai
exaly