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Theoretical and Computational Chemistry

Working Paper

Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory

Tim Gould, Stefano Pittalis, Leeor Kronik

Version 2 posted 13 April 2018

1,420

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Physical Chemistry

Working Paper

N-Rich Electron Acceptor: Triplet Harvesting in Multichromophoric Pyridoquinoxaline and Pyridopyrazine-Based Organic Emitters

BAHADUR SK, Samarth Sharma, Anto James, Subhankar Kundu, Abhijit Patra

Version 1 posted 28 February 2020

693

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Materials Science

Working Paper

Investigation of Charge-Transfer Interactions Induced by Encapsulating Fullerene in a Mesoporous Tetrathiafulvalene-Based Metal-Organic Framework

Manuel Souto, Joaquín Calbo, Samuel Mañas-Valero, Aron Walsh, Guillermo Minguez Espallargas

Version 1 posted 02 July 2019

766

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge

Derek Metcalf, Andy Jiang, Steven Spronk, Daniel Cheney, c. david sherrill

Version 1 posted 21 September 2020

745

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Variational Forward-Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular Properties

Matthias Loipersberger, Yuezhi Mao, Martin Head-Gordon

Version 1 posted 12 December 2019

439

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Physical Chemistry

Working Paper

Charge Transfer Initializes Photoexcited YOYO-1 Intramolecular Rotation and Fluorescent Quenching

Jixin Chen, Lei Wang, Joseph R. Pyle

Version 1 posted 25 October 2017

831

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Theoretical and Computational Chemistry

Review

Surface hopping modeling of charge and energy transfer in complex environments

Josene M. Toldo, Mariana Telles do Casal, Elizete Ventura, Silmar Andrade do Monte, Mario Barbatti

Version 1 posted 04 January 2023

410

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Theoretical and Computational Chemistry

Working Paper

Size-Dependent Errors in Real-Time Electron Density Propagation

Karnamohit Ranka, Christine M. Isborn

Version 3 posted 17 January 2023

282

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Theoretical and Computational Chemistry

Working Paper

Effect of Stacking Interactions on Charge Transfer States in Photoswitches Interacting with Ion Channels

Vito Federico Palmisano, Shirin Faraji, Juan Jose Nogueira

Version 1 posted 14 October 2022

139

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Physical Chemistry

Working Paper

Incorporating Polarization and Charge Transfer into a Point Charge Model for Water using Machine Learning

Bowen Han, Christine M. Isborn, Liang Shi

Version 1 posted 29 December 2022

158

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82 results in charge transfer in Keywords: charge transfer

Charge transfer excitations from exact and approximate ensemble Kohn-Sham theory

N-Rich Electron Acceptor: Triplet Harvesting in Multichromophoric Pyridoquinoxaline and Pyridopyrazine-Based Organic Emitters

Investigation of Charge-Transfer Interactions Induced by Encapsulating Fullerene in a Mesoporous Tetrathiafulvalene-Based Metal-Organic Framework

Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge

Variational Forward-Backward Charge Transfer Analysis Based on Absolutely Localized Molecular Orbitals: Energetics and Molecular Properties

Charge Transfer Initializes Photoexcited YOYO-1 Intramolecular Rotation and Fluorescent Quenching

Surface hopping modeling of charge and energy transfer in complex environments

Size-Dependent Errors in Real-Time Electron Density Propagation

Effect of Stacking Interactions on Charge Transfer States in Photoswitches Interacting with Ion Channels

Incorporating Polarization and Charge Transfer into a Point Charge Model for Water using Machine Learning

82 results in Keywords: charge transfer