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charge Transfer States

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4 results in Keywords: charge Transfer States

Physical Chemistry

Improved Description of Charge Transfer Potential Energy Surfaces via Spin-Component Scaled CC2 and ADC(2) Methods

Attila Tajti, Balázs Kozma, Péter Szalay

Version 2 posted 25 November 2020

417

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Physical Chemistry

A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled-Cluster Type Methods

Balázs Kozma, Attila Tajti, Baptiste Demoulin, Róbert Izsák, Marcel Nooijen, Péter Szalay

Version 1 posted 18 February 2020

593

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1

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Theoretical and Computational Chemistry

Can range-separated functionals be optimally tuned to predict spectra and excited state dynamics in photoactive iron complexes?

Olga Bokareva, Patrick Zobel, Ayla Kruse, Omar Baig, Stefan Lochbrunner, Leticia Gonzalez, Oliver Kühn, Sergey Bokarev

Version 1 posted 05 July 2022

241

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1

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Theoretical and Computational Chemistry

A comprehensive analysis of charge transfer effects on donor-pyrene (bridge)-acceptor systems using different substituents

Itamar Borges Jr., Roberta Guimarães, Gabriel Monteiro-de-Castro, Nathalia Rosa, Reed Niemann, Hans Lischka, Adelia Aquino

Version 1 posted 15 May 2023

174

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