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Inorganic Chemistry

Working Paper

The Dynamic Ligand Field of a Molecular Qubit: Decoherence Through Spin–Phonon Coupling

Ruben Mirzoyan, Ryan Hadt

Version 1 posted 21 October 2019

709

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Theoretical and Computational Chemistry

Review

Density Functional Tight Binding Calculations for Probing Electronic-Excited States of Large Systems

Sharma Yamijala, M. Belen Oviedo, Bryan Wong

Version 1 posted 04 March 2022

369

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Theoretical and Computational Chemistry

Working Paper

Maximizing TADF via Conformational Optimization

Changhae Andrew Kim, Troy Van Voorhis

Version 2 posted 06 August 2021

887

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Theoretical and Computational Chemistry

Working Paper

Machine learned calibrations to high-throughput molecular excited state calculations

Shomik Verma, Miguel Rivera, David O. Scanlon, Aron Walsh

Version 2 posted 01 March 2022

529

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Physical Chemistry

Working Paper

On the Choice of Reference Orbitals for Linear-Response Calculations of Solution-Phase K-Edge X-Ray Absorption Spectra

Kevin Carter-Fenk, Martin Head-Gordon

Version 1 posted 02 September 2022

189

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Data-Driven Insights into the Fluorescence of Asphaltene Aggregates Using Extended Frenkel Exciton Model

Fangning Ren, Fang Liu

Version 2 posted 26 September 2023

187

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Theoretical and Computational Chemistry

Working Paper

Quantum Mechanics / Extremely Localized Molecular Orbital Embedding Strategy for Excited-States. 1. Coupling to Time-Dependent Density Functional Theory

Giovanni Macetti, Alessandro Genoni

Version 1 posted 16 September 2020

299

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Theoretical and Computational Chemistry

Working Paper

Benchmarking DFT functionals for excited-state calculations of Donor Acceptor TADF emitters: Insights on the key parameters determining Reverse Inter System Crossing

David Hall, Juan Carlos Sancho Garcia, Anton Pershin, David Beljonne, Eli Zysman-Colman, Yoann Olivier

Version 1 posted 18 November 2022

617

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Either accurate singlet-triplet gaps or excited-state structures: Testing and understanding the performance of TD-DFT for TADF emitters

Thomas Froitzheim, Stefan Grimme, Jan-Michael Mewes

Version 1 posted 06 September 2022

636

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Theoretical and Computational Chemistry

Working Paper

Hidden Hemibonding in the Aqueous Hydroxl Radical

Bhaskar Rana, John Herbert

Version 1 posted 15 July 2021

229

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Refine Search

21 results in Time-dependent density functional theory in Keywords: Time-dependent density functional theory

The Dynamic Ligand Field of a Molecular Qubit: Decoherence Through Spin–Phonon Coupling

Density Functional Tight Binding Calculations for Probing Electronic-Excited States of Large Systems

Maximizing TADF via Conformational Optimization

Machine learned calibrations to high-throughput molecular excited state calculations

On the Choice of Reference Orbitals for Linear-Response Calculations of Solution-Phase K-Edge X-Ray Absorption Spectra

Data-Driven Insights into the Fluorescence of Asphaltene Aggregates Using Extended Frenkel Exciton Model

Quantum Mechanics / Extremely Localized Molecular Orbital Embedding Strategy for Excited-States. 1. Coupling to Time-Dependent Density Functional Theory

Benchmarking DFT functionals for excited-state calculations of Donor Acceptor TADF emitters: Insights on the key parameters determining Reverse Inter System Crossing

Either accurate singlet-triplet gaps or excited-state structures: Testing and understanding the performance of TD-DFT for TADF emitters

Hidden Hemibonding in the Aqueous Hydroxl Radical

21 results in Keywords: Time-dependent density functional theory