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Theoretical and Computational Chemistry

Working Paper

Electrostatic estimation of intercalant jump-diffusion barriers using finite-size ion models

Nils Zimmermann, Daniel C. Hannah, Ziqin Rong, Miao Liu, Gerbrand Ceder, Maciej Haranczyk, Kristin A. Persson

Version 1 posted 05 December 2017

753

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Physical Chemistry

Working Paper

Mechanism of Color and Photoacidity Tuning for the Protonated Green Fluorescent Protein Chromophore

Chi-Yun Lin, Steven Boxer

Version 1 posted 11 March 2020

610

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Theoretical and Computational Chemistry

Working Paper

The FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics

Zak E. Hughes, emmanuel ren, Joseph C. R. Thacker, benjamin symons, arnaldo silva, Paul Popelier

Version 1 posted 18 June 2019

459

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Theoretical and Computational Chemistry

Working Paper

Mesoscale Electrostatics Driving Particle Dynamics in Non-Homogeneous Dielectrics

Sigbjørn Løland Bore, Hima Bindu Kolli, Toshihiro Kawakatsu, Giuseppe Milano, Michele Cascella

Version 1 posted 30 November 2018

542

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Physical Chemistry

Working Paper

A Unified Model for Photophysical and Electro-Optical Properties of Green Fluorescent Proteins

Chi-Yun Lin, Matthew Romei, Luke Oltrogge, Irimpan Mathews, Steven Boxer

Version 1 posted 05 July 2019

846

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Physical Chemistry

Working Paper

Unusual Spectroscopic and Electric Field Sensitivity of a Chromophore with Short Hydrogen Bond: GFP and PYP as Model Systems

Chi-Yun Lin, Steven Boxer

Version 1 posted 24 August 2020

455

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Analytical Chemistry

Working Paper

Simulation of the Cyclic Voltammetric Response of an Outer-Sphere Redox Species with Inclusion of Electrical Double Layer Structure and Ohmic Potential Drop

Katie Levey, Martin Edwards, Henry White, Julie Macpherson

Version 1 posted 12 January 2023

252

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Physical Chemistry

Working Paper

Testing the Limitations of MD-based Local Electric Fields Using the Vibrational Stark Effect in Solution: Penicillin G as a Test Case

Jacek Kozuch, Samuel Schneider, Chu Zheng, Zhe Ji, Richard T Bradshaw, Steven Boxer

Version 1 posted 22 January 2021

569

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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

534

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Theoretical and Computational Chemistry

Working Paper

Fragment-Based Calculations of Enzymatic Thermochemistry Require Dielectric Boundary Conditions

Paige Bowling, Dustin Broderick, John Herbert

Version 1 posted 24 February 2023

352

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Refine Search

27 results in electrostatics in Keywords: electrostatics

Electrostatic estimation of intercalant jump-diffusion barriers using finite-size ion models

Mechanism of Color and Photoacidity Tuning for the Protonated Green Fluorescent Protein Chromophore

The FFLUX Water Model: Flexible, Polarizable and with a Multipolar Description of Electrostatics

Mesoscale Electrostatics Driving Particle Dynamics in Non-Homogeneous Dielectrics

A Unified Model for Photophysical and Electro-Optical Properties of Green Fluorescent Proteins

Unusual Spectroscopic and Electric Field Sensitivity of a Chromophore with Short Hydrogen Bond: GFP and PYP as Model Systems

Simulation of the Cyclic Voltammetric Response of an Outer-Sphere Redox Species with Inclusion of Electrical Double Layer Structure and Ohmic Potential Drop

Testing the Limitations of MD-based Local Electric Fields Using the Vibrational Stark Effect in Solution: Penicillin G as a Test Case

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

Fragment-Based Calculations of Enzymatic Thermochemistry Require Dielectric Boundary Conditions

27 results in Keywords: electrostatics