Results 271 to 280 of about 25,810,607 (294)

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  

Time-Dependent Density Functional Theory for Molecules in Liquid Solutions

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

Perspective: Fundamental Aspects of Time-Dependent Density Functional Theory

Journal of Chemical Physics, 2016
Neepa Maitra
exaly  

Time-Dependent Density Functional Theory

2022
openaire   +1 more source

Geometries and Properties of Excited States in the Gas Phase and in Solution: Theory and Application of a Time-Dependent Density Functional Theory Polarizable Continuum Model

Journal of Chemical Physics, 2006
Vincenzo Barone, Michael J Frisch, Benedetta Mennucci   +2 more
exaly  

Time-Dependent Density Functional Theory: Past, Present, and Future

Journal of Chemical Physics, 2005
Eberhard K. U. Gross, Kieron Burke
exaly  

Time-Dependent Density Functional Theory Based on a Noncollinear Formulation of the Exchange-Correlation Potential

Journal of Chemical Physics, 2004
Fan Wang, Tom Ziegler
exaly  

A State-Specific Polarizable Continuum Model Time Dependent Density Functional Theory Method for Excited State Calculations in Solution

Journal of Chemical Physics, 2006
Vincenzo Barone, Michael J Frisch, Giovanni Scalmani   +2 more
exaly  

Toward Effective and Reliable Fluorescence Energies in Solution by a New State Specific Polarizable Continuum Model Time Dependent Density Functional Theory Approach

Journal of Chemical Physics, 2007
Vincenzo Barone, Michael J Frisch, Giovanni Scalmani   +2 more
exaly  

Turbo Charging Time-Dependent Density-Functional Theory With Lanczos Chains

Journal of Chemical Physics, 2008
Stefano Baroni, Ralph Gebauer, Yousef Saad   +2 more
exaly