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

The Journal of Chemical Physics
Giovanni ScalmaniVincenzo Barone

Abstract

In this paper we present the theory and implementation of analytic derivatives of time-dependent density functional theory (TDDFT) excited states energies, both in vacuo and including solvent effects by means of the polarizable continuum model. The method is applied to two case studies: p-nitroaniline and 4-(dimethyl)aminobenzonitrile. For both molecules PCM-TDDFT is shown to be successful in supporting the analysis of experimental data with useful insights for a better understanding of photophysical and photochemical pathways in solution.

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Citations

May 18, 2010·European Biophysics Journal : EBJ·Sorin ComorosanAlina Elena State
Jul 20, 2010·Interdisciplinary Sciences, Computational Life Sciences·Adèle D Laurent, Xavier Assfeld
Jan 5, 2014·The Journal of Physical Chemistry. a·Iwona SieradzanJack Simons
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Jul 8, 2008·The Journal of Chemical Physics·Julien BloinoVincenzo Barone
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Feb 16, 2016·The Journal of Chemical Physics·Venkatraman Ravi KumarSiva Umapathy
Jan 6, 2016·Journal of Chemical Theory and Computation·Xiangyu JiaYe Mei

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