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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

320

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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

274

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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

742

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Theoretical and Computational Chemistry

Working Paper

Nonadiabatic dynamics with spin-flip versus linear-response time-dependent density functional theory: A case study for the protonated Schiff base C5H6NH2+

Xing Zhang, John Herbert

Version 1 posted 08 July 2021

261

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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

970

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Theoretical and Computational Chemistry

Working Paper

Energy Decomposition Analysis for excited states: An Extension based on TDDFT

Florian Kreuter, Ralf Tonner-Zech

Version 1 posted 20 November 2024

160

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Theoretical and Computational Chemistry

Working Paper

Unconventional Nonlinear Hall Effects in Twisted Multilayer 2D Materials

Mahmut Okyay, Min Choi, Qiang Xu, Adrian Dieguez, Mauro Del Ben, Khaled Ibrahim, Bryan Wong

Version 1 posted 11 December 2024

81

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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

178

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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

849

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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

728

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

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

Hidden Hemibonding in the Aqueous Hydroxl Radical

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

Nonadiabatic dynamics with spin-flip versus linear-response time-dependent density functional theory: A case study for the protonated Schiff base C5H6NH2+

Maximizing TADF via Conformational Optimization

Energy Decomposition Analysis for excited states: An Extension based on TDDFT

Unconventional Nonlinear Hall Effects in Twisted Multilayer 2D Materials

Tunable Porosity and Conjugation in Ferrocene Polymers of Intrinsic Microporosity

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

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

29 results in Keywords: Time-Dependent Density Functional Theory