Results 341 to 350 of about 2,072,080 (375)

An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules

, 1998
R. Stratmann, G. Scuseria, M. Frisch
semanticscholar   +1 more source

Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory

, 1996
R. Bauernschmitt, R. Ahlrichs
semanticscholar   +1 more source

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

, 1998
M. E. Casida, C. Jamorski, Kim C. Casida, D. Salahub   +3 more
semanticscholar   +1 more source

Conceptual density functional theory: status, prospects, issues

Theoretical Chemistry accounts, 2020
P. Geerlings, E. Chamorro, P. Chattaraj, F. de Proft, J. Gázquez, Shubin Liu, C. Morell, A. Toro‐Labbé, A. Vela, P. Ayers   +9 more
semanticscholar   +1 more source

Density functional theory is straying from the path toward the exact functional

Science, 2017
M. Medvedev, I. Bushmarinov, Jianwei Sun, J. Perdew, K. Lyssenko   +4 more
semanticscholar   +1 more source

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

, 2013
J. Saal, S. Kirklin, Muratahan Aykol, B. Meredig, C. Wolverton   +4 more
semanticscholar   +1 more source

Density functional theory

2021
Dimiter N Petsev, Frank van Swol, Laura J D Frink   +2 more
openaire   +1 more source

Density Functional Theory

, 2017
George Rajna
semanticscholar   +1 more source

Clinical characteristics, pathophysiology, and management of noncentral nervous system cancer‐related cognitive impairment in adults

Ca-A Cancer Journal for Clinicians, 2015
Jeffrey S Wefel, Shelli R Kesler
exaly  

Functional Imaging of Cancer with Emphasis on Molecular Techniques

Ca-A Cancer Journal for Clinicians, 2007
Mohamed Houseni
exaly