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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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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

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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Organic Chemistry

Working Paper

Hole-Mediated PhotoRedox Catalysis: Tris(p-Substituted)biarylaminium Radical Cations as Tunable, Precomplexing and Potent Photooxidants

Shangze Wu, Jonas Zurauskas, Michal Domanski, Patrick Hitzfeld, Valeria Butera, Daniel Scott, Julia Rehbein, Ajeet Kumar, Erling Thyrhaug, Jürgen Hauer, Joshua Barham

Version 1 posted 27 October 2020

1,025

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1

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Physical Chemistry

Working Paper

Efficient Charge Generation Via Hole Transfer in Dilute Organic Donor-Fullerene Blends

Yin Song, Alexander Schubert, Xiao Liu, Srijana Bhandari, Stephen R. Forrest, Barry D. Dunietz, Eitan Geva, Jennifer P. Ogilvie

Version 1 posted 13 December 2019

700

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Theoretical and Computational Chemistry

Working Paper

Computational Study of Absorption Spectra of Eumelanin Constituents: Key Role of Oxidized Species in the Red Edge Absorption

Gerard Riesco, Aleix Casademont, Lluís Blancafort

Version 1 posted 13 March 2019

782

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Materials Science

Working Paper

TD-DFT and Experimental Methods for Unraveling the Energy Distribution of Charge-Transfer Triplet/Singlet States of a TADF Molecule in a Frozen Matrix

Seung-Je Woo, Jang-Joo Kim

Version 1 posted 08 December 2020

620

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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

Review

Visualizing and Characterizing Excited States from Time-Dependent Density Functional Theory

John Herbert

Version 2 posted 12 December 2023

978

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Physical Chemistry

Working Paper

Theoretical Insight into the Fluorescence Spectral Tuning Mechanism: A Case Study of Flavin-dependent Bacterial Luciferase

Xiaodi Fu, WENWEN DIAO, Yanling Luo, Yajun Liu, Zhanfeng Wang

Version 1 posted 23 July 2024

63

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Refine Search

40 results in td-dft in Keywords: td-dft

Excited State Tracking During the Relaxation of Coordination Compounds

Predicting Carbonyl Excitation Energies Efficiently Using EOM-CC Trends

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

Hole-Mediated PhotoRedox Catalysis: Tris(p-Substituted)biarylaminium Radical Cations as Tunable, Precomplexing and Potent Photooxidants

Efficient Charge Generation Via Hole Transfer in Dilute Organic Donor-Fullerene Blends

Computational Study of Absorption Spectra of Eumelanin Constituents: Key Role of Oxidized Species in the Red Edge Absorption

TD-DFT and Experimental Methods for Unraveling the Energy Distribution of Charge-Transfer Triplet/Singlet States of a TADF Molecule in a Frozen Matrix

Size Onset of Metallic Behavior in Neutral Aluminum Clusters

Visualizing and Characterizing Excited States from Time-Dependent Density Functional Theory

Theoretical Insight into the Fluorescence Spectral Tuning Mechanism: A Case Study of Flavin-dependent Bacterial Luciferase

40 results in Keywords: td-dft