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Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E. Harris - Part B by Remigio Cabrera-Trujillo, John R. Sabin

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Chapter Four

Absorption and Emission Spectra of Anthracene-9-Carboxylic Acid in Solution Within the Polarizable Continuum Model

A Long-Range Corrected Time Dependent Density Functional Study

Caterine Jaramillo-González*; Rodrigo Morales Cueto; William Rodríguez-Córdoba*,1    * Escuela de Física, Universidad Nacional de Colombia Sede Medellín, Medellín, Colombia Centro de Investigaciones Químicas, Universidad Autónoma del Estado de Morelos, Cuernavaca Morelos, Mexico1 Corresponding author: email address: werodriguezc@unal.edu.co

Abstract

Using time-dependent density functional theory in combination with the polarizable continuum model (PCM), we studied the accuracy of different long-range corrected (LRC) hybrid functionals when reproducing ...

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