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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

305

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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

952

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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

252

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Theoretical and Computational Chemistry

Working Paper

Hidden Hemibonding in the Aqueous Hydroxl Radical

Bhaskar Rana, John Herbert

Version 1 posted 15 July 2021

266

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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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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

191

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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

75

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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

308

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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

286

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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

63

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Refine Search

26 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

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+

Hidden Hemibonding in the Aqueous Hydroxl Radical

Machine learned calibrations to high-throughput molecular excited state calculations

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

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

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

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

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

26 results in Keywords: Time-Dependent Density Functional Theory