Search

Categories

Theoretical and Computational Chemistry

(2)

Content Types

Working Paper

(2)

Published Date

Over 3 years

(2)

Keywords

quantum chemistry computations

Authors

2 results in Keywords: quantum chemistry computations

Theoretical and Computational Chemistry

Can We See the Energy Densities? II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations

Zheng Pei, junjie yang, Jingheng Deng, Yuezhi Mao, Qin Wu, Zhibo Yang, bin wang, Christine M. Aikens, Wanzhen Liang, Yihan Shao

Version 1 posted 24 August 2020

493

Downloads

Theoretical and Computational Chemistry

Towards Theoretical Spectroscopy with Error Bars: Systematic Quantification of the Structural Sensitivity of Calculated Spectra

Tobias G. Bergmann, Michael O. Welzel, Christoph R. Jacob

Version 2 posted 13 December 2019

656

Downloads