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Biological and Medicinal Chemistry

Working Paper

A Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases

Zhongyue Yang, Fang Liu, Adam H. Steeves, Heather Kulik

Version 1 posted 31 May 2019

535

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Analytical Chemistry

Working Paper

The electrochemical response of electrode-attached redox oligo-nucleotides is governed by low activation energy electron transfer kinetics

Christophe Demaille, Nicolas Clément, Arnaud Chovin, Soo Hyeon Kim, Zhiyong Zheng

Version 1 posted 12 December 2022

196

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2

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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

836

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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

159

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Materials Chemistry

Working Paper

Dynamics of Electron–Hole Coulomb Attractive Energy and Dipole Moment of Hot Excitons in Donor–Acceptor Polymers

Fabian Bauch, Chuan-Ding Dong, Stefan Schumacher

Version 1 posted 20 September 2023

171

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Theoretical and Computational Chemistry

Working Paper

Effects of Solvent-Salt Charge-Transfer Complexes on Oxidative Stability of Li-Ion Battery Electrolytes

Eric Fadel, Francesco Faglioni, Georgy Samsonidze, Nicola Molinari, Boris V. Merinov, William A. Goddard III, Jeffrey C. Grossman, Jonathan P. Mailoa, Boris Kozinsky

Version 1 posted 21 August 2018

837

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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

284

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Physical Chemistry

Working Paper

The Prominent Role of Charge Transfer in the Spectral Tuning of Photosynthetic Light-Harvesting I Complex

Kazuhiro J. Fujimoto, Rio Tsuji, Zheng-Yu Wang-Otomo, Takeshi Yanai

Version 1 posted 18 August 2023

121

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Theoretical and Computational Chemistry

Working Paper

Multistate, polarizable QM/MM embedding scheme based on the direct reaction field method: Solvatochromic shifts, analytical gradients and optimization of conical intersections in solution

Alexander Humeniuk, William J. Glover

Version 3 posted 02 January 2024

364

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Materials Science

Working Paper

X-ray induced ultrafast charge transfer in thiophene-based conjugated polymers controlled by core-hole clock spectroscopy

Nicolas Velasquez, Fernanda Brandalise Nunes, Oksana Travnikova, Iyas Ismail, Renaud Guillemin, Jessica B. Martins, Denis Céolin, Loïc Journel, Laure Fillaud, Dimitris Koulentianos, Chinnathambi Kamal, Ralph Püttner, Maria Novella Piancastelli, Marc Simon, Michael Odelius, Marcella Iannuzzi, Tatiana Marchenko

Version 1 posted 21 July 2023

164

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Refine Search

89 results in charge delocalization, DNA, pi stack, charge transfer, delocalized domain in Keywords: charge delocalization, DNA, pi stack, charge transfer, delocalized domain

A Quantum Mechanical Description of Electrostatics Provides a Unified Picture of Catalytic Action Across Methyltransferases

The electrochemical response of electrode-attached redox oligo-nucleotides is governed by low activation energy electron transfer kinetics

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

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

Dynamics of Electron–Hole Coulomb Attractive Energy and Dipole Moment of Hot Excitons in Donor–Acceptor Polymers

Effects of Solvent-Salt Charge-Transfer Complexes on Oxidative Stability of Li-Ion Battery Electrolytes

Size-Dependent Errors in Real-Time Electron Density Propagation

The Prominent Role of Charge Transfer in the Spectral Tuning of Photosynthetic Light-Harvesting I Complex

Multistate, polarizable QM/MM embedding scheme based on the direct reaction field method: Solvatochromic shifts, analytical gradients and optimization of conical intersections in solution

X-ray induced ultrafast charge transfer in thiophene-based conjugated polymers controlled by core-hole clock spectroscopy

89 results in Keywords: charge delocalization, DNA, pi stack, charge transfer, delocalized domain