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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

733

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Theoretical and Computational Chemistry

Working Paper

Computational characterization of the DAD photoisomerization: Functionalization, protonation and solvation effects.

Lucía López-Pacios, Juan J. Nogueira, Lara Martínez-Fernández

Version 1 posted 02 August 2024

93

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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

306

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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

167

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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

954

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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

253

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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

701

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1

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Theoretical and Computational Chemistry

Working Paper

Time-Dependent Density Functional Theory Excited-State Forces with the Gaussian and Augmented Plane Wave Method

Beliz Sertcan, Jürg Hutter, Anna-Sophia Hehn

Version 1 posted 01 April 2024

289

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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

573

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Theoretical and Computational Chemistry

Working Paper

How do spin-scaled double hybrids designed for excitation energies perform for noncovalent excited-state interactions? An investigation on aromatic excimer models

Amy C. Hancock, Erica Giudici, Lars Goerigk

Version 2 posted 08 March 2024

163

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Refine Search

27 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

Computational characterization of the DAD photoisomerization: Functionalization, protonation and solvation effects.

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

Tunable Porosity and Conjugation in Ferrocene Polymers of Intrinsic Microporosity

Maximizing TADF via Conformational Optimization

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

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

Time-Dependent Density Functional Theory Excited-State Forces with the Gaussian and Augmented Plane Wave Method

Machine learned calibrations to high-throughput molecular excited state calculations

How do spin-scaled double hybrids designed for excitation energies perform for noncovalent excited-state interactions? An investigation on aromatic excimer models

27 results in Keywords: Time-dependent density functional theory