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Theoretical and Computational Chemistry

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quantum chemistry computations

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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

492

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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

655

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