Results 281 to 290 of about 6,717,903 (305)

Density-functional calculations for excited-state energies

Physical Review A, 1988
, Englisch, , Fieseler, , Haufe
openaire   +2 more sources

Density Functional Calculations, Using Slater Basis Sets, With Exact Exchange

Journal of Chemical Physics, 2003
Aron J Cohen, Mark A Watson, Nicholas C. Handy   +2 more
exaly  

Detailed Reaction Paths for Zeolite Dealumination and Desilication From Density Functional Calculations

Angewandte Chemie - International Edition, 2012
Francesca L Bleken, Stian Svelle, Ole Swang   +2 more
exaly  

Density Functional Calculations

2006
openaire   +1 more source

Combining Wave Function Methods With Density Functional Theory for Excited States

Chemical Reviews, 2018
Christopher Cramer, Laura Gagliardi, Pragya Verma   +2 more
exaly  

Accurate Density Functional Calculations on Frequency-Dependent Hyperpolarizabilities of Small Molecules

Journal of Chemical Physics, 1998
Evert Jan Baerends, S J A van Gisbergen, J G Snijders   +2 more
exaly  

Density Functional Theory Calculations of Pericyclic Reaction Transition Structures

Topics in Current Chemistry, 1996
Olaf Wiest, Kendall Houk
exaly  

Communication: Avoiding Unbound Anions in Density Functional Calculations

Journal of Chemical Physics, 2011
Eunji Sim, Min-Cheol Kim, Kieron Burke
exaly  

Performance of Recent and High-Performance Approximate Density Functionals for Time-Dependent Density Functional Theory Calculations of Valence and Rydberg Electronic Transition Energies

Journal of Chemical Physics, 2012
Roberto Peverati, Miho Isegawa, Donald Truhlar   +2 more
exaly  

A Density Functional Normal Mode Calculation of a Bacteriochlorophyll a Derivative

Journal of the American Chemical Society, 2000
Matteo Ceccarelli, Massimo Marchi, Marc Lutz   +2 more
exaly