Search

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

Downloads

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

Downloads

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

Downloads

1

Citations

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

Downloads

Earth, Space, and Environmental Chemistry

Review

Beyond Conventional DFT: Advanced Quantum Dynamical Methods for Understanding Degradation of Per- and Polyfluoroalkyl Substances (PFAS)

Sohag Biswas, Bryan Wong

Version 1 posted 18 August 2023

548

Downloads

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

257

Downloads

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

127

Downloads

Theoretical and Computational Chemistry

Working Paper

Maximizing TADF via Conformational Optimization

Changhae Andrew Kim, Troy Van Voorhis

Version 2 posted 06 August 2021

970

Downloads

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

Downloads

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

Downloads

Refine Search

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

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

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

Tunable Porosity and Conjugation in Ferrocene Polymers of Intrinsic Microporosity

Beyond Conventional DFT: Advanced Quantum Dynamical Methods for Understanding Degradation of Per- and Polyfluoroalkyl Substances (PFAS)

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

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+

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

29 results in Keywords: Time-dependent Density Functional Theory