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Theoretical and Computational Chemistry

Working Paper

Role of electronic polarization in the primary charge-transfer states of the purple bacteria reaction center: A polarizable QM/MM study with the integral-exact direct reaction field method

Alexander Humeniuk, Amiel S. P. Paz, Yuquan Cao, William J. Glover

Version 1 posted 29 June 2022

238

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2

Citations

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

717

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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

546

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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

670

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Theoretical and Computational Chemistry

Working Paper

Tunable Porosity and Conjugation in Ferrocene Polymers of Intrinsic Microporosity

Theresa Chua, Liza Welch, Congyu Qian, Jeremy Feldblyum, Heidi Hendrickson

Version 1 posted 25 July 2022

149

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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

658

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1

Citations

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

192

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Origin of The Failure of Density Functional Theories in Predicting Inverted Singlet-Triplet Gaps

Soumen Ghosh, Kalishankar Bhattacharyya

Version 2 posted 19 July 2021

806

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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

301

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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

907

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Refine Search

22 results in Time-Dependent Density Functional Theory in Keywords: Time-Dependent Density Functional Theory

Role of electronic polarization in the primary charge-transfer states of the purple bacteria reaction center: A polarizable QM/MM study with the integral-exact direct reaction field method

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

Machine learned calibrations to high-throughput molecular excited state calculations

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

Tunable Porosity and Conjugation in Ferrocene Polymers of Intrinsic Microporosity

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

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

Origin of The Failure of Density Functional Theories in Predicting Inverted Singlet-Triplet Gaps

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

Maximizing TADF via Conformational Optimization

22 results in Keywords: Time-Dependent Density Functional Theory