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Theoretical and Computational Chemistry

Working Paper

The Protein Environment Restricts the Intramolecular Charge Transfer Character of the Luciferine/Luciferase Complex

Henar Mateo-delaFuente, Davide Avagliano, Marco Garavelli, Juan Jose Nogueira

Version 1 posted 28 March 2023

148

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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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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

459

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Physical Chemistry

Working Paper

Harnessing Deep Neural Networks to Solve Inverse Problems in Quantum Dynamics: Machine-Learned Predictions of Time-Dependent Optimal Control Fields

Xian Wang, Anshuman Kumar, Christian Shelton, Bryan Wong

Version 1 posted 02 September 2020

448

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Theoretical and Computational Chemistry

Working Paper

Harnessing Deep Reinforcement Learning to Construct Time-Dependent Optimal Fields for Quantum Control Dynamics

Yuanqi Gao, Xian Wang, Nanpeng Yu, Bryan Wong

Version 1 posted 12 September 2022

230

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Theoretical and Computational Chemistry

Working Paper

NIC-CAGE: An Open-Source Software Package for Predicting Optimal Control Fields in Photo-Excited Chemical Systems

Akber Raza, Chengkuan Hong, Xian Wang, Anshuman Kumar, Christian Shelton, Bryan Wong

Version 3 posted 15 July 2020

978

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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

312

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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

76

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Refine Search

8 results in Electronic Excited States in Keywords: Electronic Excited States

The Protein Environment Restricts the Intramolecular Charge Transfer Character of the Luciferine/Luciferase Complex

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

Harnessing Deep Neural Networks to Solve Inverse Problems in Quantum Dynamics: Machine-Learned Predictions of Time-Dependent Optimal Control Fields

Harnessing Deep Reinforcement Learning to Construct Time-Dependent Optimal Fields for Quantum Control Dynamics

NIC-CAGE: An Open-Source Software Package for Predicting Optimal Control Fields in Photo-Excited Chemical Systems

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

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

8 results in Keywords: Electronic Excited States