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Physical Chemistry

Working Paper

Non-Degenerate Two-Photon Absorption of Fluorescent Protein Chromophores

Ismael A. Elayan, Alex Brown

Version 1 posted 26 December 2023

117

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Theoretical and Computational Chemistry

Working Paper

Effect of conformational disorder on exciton states of an azobenzene aggregate

Evgenii Titov

Version 1 posted 06 June 2022

240

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Theoretical and Computational Chemistry

Working Paper

The eXact integral simplified time-dependent density functional theory (XsTD-DFT)

Marc de Wergifosse, Stefan Grimme

Version 1 posted 22 February 2024

431

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Physical Chemistry

Working Paper

Size Onset of Metallic Behavior in Neutral Aluminum Clusters

Chase Rottener, Carter Jarman, Shaun Sutton, Scott Sayres

Version 1 posted 09 May 2024

109

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Theoretical and Computational Chemistry

Working Paper

A Local Hybrid Exchange Functional Approximation from First Principles

Christof Holzer, Yannick J. Franzke

Version 1 posted 24 May 2022

266

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Theoretical and Computational Chemistry

Working Paper

Predicting Carbonyl Excitation Energies Efficiently Using EOM-CC Trends

Keiran Rowell, Scott Kable, Meredith J. T. Jordan

Version 2 posted 11 September 2020

388

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Inorganic Chemistry

Working Paper

Multiple Anti-Kasha Emissions in Transition Metal Complexes

Milena Röhrs, Daniel Escudero

Version 1 posted 11 July 2019

653

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1

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Physical Chemistry

Working Paper

Antioxidant and UV-radiation absorption activity of aaptamine derivatives – Potential application for natural organic sunscreens

Thi Le Anh Nguyen, Thi Hoai Nam Doan, Dinh Hieu Truong, Nguyen Thi Ai Nhung, Duong Tuan Quang, Dorra Khiri, Florent Louis, Abderrahman El Bakali, Sonia Taamalli, Duy Quang Dao

Version 2 posted 27 May 2021

485

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Inorganic Chemistry

Working Paper

Ab-Initio Study of Circular Dichroism and Circularly Polarized Luminescence of Spin-allowed and Spin-forbidden Transitions: From Organic Ketones to Lanthanide Complexes

Frédéric Gendron, Barry Moore II, Olivier Cador, Fabrice Pointillart, Jochen Autschbach, Boris Le Guennic

Version 1 posted 19 March 2019

677

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Theoretical and Computational Chemistry

Working Paper

Excited State Tracking During the Relaxation of Coordination Compounds

Juan Sanz García, Martial Boggio-Pasqua, Ilaria Ciofini, Marco Campetella

Version 1 posted 12 December 2018

916

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Refine Search

40 results in TD-DFT in Keywords: TD-DFT

Non-Degenerate Two-Photon Absorption of Fluorescent Protein Chromophores

Effect of conformational disorder on exciton states of an azobenzene aggregate

The eXact integral simplified time-dependent density functional theory (XsTD-DFT)

Size Onset of Metallic Behavior in Neutral Aluminum Clusters

A Local Hybrid Exchange Functional Approximation from First Principles

Predicting Carbonyl Excitation Energies Efficiently Using EOM-CC Trends

Multiple Anti-Kasha Emissions in Transition Metal Complexes

Antioxidant and UV-radiation absorption activity of aaptamine derivatives – Potential application for natural organic sunscreens

Ab-Initio Study of Circular Dichroism and Circularly Polarized Luminescence of Spin-allowed and Spin-forbidden Transitions: From Organic Ketones to Lanthanide Complexes

Excited State Tracking During the Relaxation of Coordination Compounds

40 results in Keywords: TD-DFT