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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

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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Physical Chemistry

Working Paper

Simulation of Ultrafast Excited-State Dynamics in Fe(II) Complexes: Assessment of Electronic Structure Descriptions

Mátyás Pápai

Version 1 posted 18 September 2024

79

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Theoretical and Computational Chemistry

Working Paper

Importance of Orbital Invariance in Quantifying Electron-Hole Separation and Exciton Size

John Herbert, Aniket Mandal

Version 1 posted 19 August 2024

158

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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

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

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

Fangning Ren, Fang Liu

Version 2 posted 26 September 2023

241

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Theoretical and Computational Chemistry

Working Paper

MISTER-T: An Open-Source Software Package for Quantum Optimal Control of Multi-Electron Systems on Arbitrary Geometries

Yuan Chen, Mahmut Okyay, Bryan Wong

Version 1 posted 17 May 2024

96

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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

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

704

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Refine Search

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

Machine learned calibrations to high-throughput molecular excited state calculations

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

Simulation of Ultrafast Excited-State Dynamics in Fe(II) Complexes: Assessment of Electronic Structure Descriptions

Importance of Orbital Invariance in Quantifying Electron-Hole Separation and Exciton Size

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

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

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

MISTER-T: An Open-Source Software Package for Quantum Optimal Control of Multi-Electron Systems on Arbitrary Geometries

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

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

27 results in Keywords: time-dependent density functional theory