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Earth, Space, and Environmental Chemistry

Review

A Review of Emerging Photo-Induced Degradation Methods for Per- and Polyfluoroalkyl Substances (PFAS) in Water

Zulfikhar Ali, Sharma Yamijala, Bryan Wong

Version 1 posted 07 July 2023

366

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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

236

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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

685

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1

Citations

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

155

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Theoretical and Computational Chemistry

Working Paper

Perturbative spin-orbit couplings for the simulation of extended framework materials

Jan-Robert Vogt, Jan Wilhelm, Huayna Terraschke, Norbert Stock, Anna-Sophia Hehn

Version 1 posted 09 August 2024

138

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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

87

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Theoretical and Computational Chemistry

Review

Density Functional Tight Binding Calculations for Probing Electronic-Excited States of Large Systems

Sharma Yamijala, M. Belen Oviedo, Bryan Wong

Version 1 posted 04 March 2022

442

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Theoretical and Computational Chemistry

Working Paper

TRAVOLTA: GPU Acceleration and Algorithmic Improvements for Constructing Quantum Optimal Control Fields in Photo-Excited Systems

Jose Rodriguez-Borbon, Xian Wang, Adrian Dieguez, Khaled Ibrahim, Bryan Wong

Version 1 posted 16 November 2023

71

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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

225

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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

690

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Refine Search

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

A Review of Emerging Photo-Induced Degradation Methods for Per- and Polyfluoroalkyl Substances (PFAS) in Water

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

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

Perturbative spin-orbit couplings for the simulation of extended framework materials

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

Density Functional Tight Binding Calculations for Probing Electronic-Excited States of Large Systems

TRAVOLTA: GPU Acceleration and Algorithmic Improvements for Constructing Quantum Optimal Control Fields in Photo-Excited Systems

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

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

26 results in Keywords: time-dependent density functional theory