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Theoretical and Computational Chemistry

Working Paper

Description of Intermolecular Charge Transfer With Subsystem Density-Functional Theory

Anika Schulz, Christoph R. Jacob

Version 1 posted 22 August 2019

621

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Inorganic Chemistry

Working Paper

Multireference Description of Nickel–Aryl Homolytic Bond Dissociation Processes in Photoredox Catalysis

David Cagan, Gautam Stroscio, Alexander Cusumano, Ryan Hadt

Version 1 posted 23 September 2020

484

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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

1,432

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Physical Chemistry

Working Paper

Guidelines for Tuning the Excited State Hückel-Baird Hybrid Aromatic Character of Pro-Aromatic Quinoidal Compounds

Sílvia Escayola, Claire Tonnelé, Eduard Matito, Albert Poater, Henrik Ottosson, Miquel Solà, David Casanova

Version 1 posted 30 December 2020

516

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Physical Chemistry

Working Paper

Interplay of Direct and Indirect Charge Transfer Pathways in Donor-Bridge-Acceptor Systems

Junjie Liu, Dvira Segal

Version 1 posted 28 May 2019

587

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Physical Chemistry

Working Paper

A Many-Body, Fully Polarizable Approach to QM/MM Simulations

Eleftherios Lambros, Filippo Lipparini, G. Andres Cisneros, Paesani Lab

Version 2 posted 05 October 2020

717

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Physical Chemistry

Working Paper

Towards Metal-free Photocatalysis: Photochemical Regeneration of Organic Hydride Donors Using Phenazine-based Photosensitizers

Ravindra Weerasooriya, Matthew Drummer Drummer, Brian Thomas Phelan,, Jonathan Gesiorski, Emily Ann Sprague, Lin Chen, Ksenija Glusac

Version 1 posted 26 May 2022

2,273

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Theoretical and Computational Chemistry

Working Paper

Can we predict ambident regioselectivity using the chemical hardness?

Ramon Miranda-Quintana, Alberto Vela, Frank De Proft, Jose L Gazquez

Version 1 posted 27 February 2023

266

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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

159

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Physical Chemistry

Working Paper

Accurate prediction of vertical ionization potentials and electron affinities from spin-component scaled CC2 and ADC(2) models

Ahmed Shaalan Alag, Dávid P. Jelenfi, Attila Tajti, Péter G. Szalay

Version 2 posted 29 September 2022

298

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86 results in Charge transfer in Keywords: Charge transfer

Description of Intermolecular Charge Transfer With Subsystem Density-Functional Theory

Multireference Description of Nickel–Aryl Homolytic Bond Dissociation Processes in Photoredox Catalysis

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

Guidelines for Tuning the Excited State Hückel-Baird Hybrid Aromatic Character of Pro-Aromatic Quinoidal Compounds

Interplay of Direct and Indirect Charge Transfer Pathways in Donor-Bridge-Acceptor Systems

A Many-Body, Fully Polarizable Approach to QM/MM Simulations

Towards Metal-free Photocatalysis: Photochemical Regeneration of Organic Hydride Donors Using Phenazine-based Photosensitizers

Can we predict ambident regioselectivity using the chemical hardness?

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

Accurate prediction of vertical ionization potentials and electron affinities from spin-component scaled CC2 and ADC(2) models

86 results in Keywords: Charge transfer