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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

184

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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

104

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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

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

Simulating Excited-State Complex Ensembles: Fluorescence and Solvatochromism in Amine-Arene Exciplexes

Abhilash Patra, Anna Krylov, Shaama Mallikarjun Sharada

Version 1 posted 15 May 2023

249

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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

726

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1

Citations

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

578

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Theoretical and Computational Chemistry

Working Paper

Implementation of Real-Time TDDFT for Periodic Systems in the Open-Source PySCF Software Package

Kota Hanasaki, Zulfikhar Ali, Min Choi, Mauro Del Ben, Bryan Wong

Version 1 posted 07 December 2022

338

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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

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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Refine Search

29 results in time-dependent density functional theory in Keywords: time-dependent density functional theory

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

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

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

Tunable Porosity and Conjugation in Ferrocene Polymers of Intrinsic Microporosity

Simulating Excited-State Complex Ensembles: Fluorescence and Solvatochromism in Amine-Arene Exciplexes

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

Machine learned calibrations to high-throughput molecular excited state calculations

Implementation of Real-Time TDDFT for Periodic Systems in the Open-Source PySCF Software Package

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

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

29 results in Keywords: time-dependent density functional theory