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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

572

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Physical Chemistry

Working Paper

Solvation-Induced Onsager Reaction Field Rather than Double Layer Field Controls CO2 Reduction on Gold

quansong zhu, Spencer Wallentine, Ganghua Deng, L. Robert Baker

Version 2 posted 20 May 2021

487

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1

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Physical Chemistry

Working Paper

Solvent Organization and Electrostatics Tuned by Solute Electronic Structure: Amide vs. Non-Amide Carbonyls

Steven Fried, Chu Zheng, Yuezhi Mao, Thomas Markland, Steven Boxer

Version 1 posted 04 May 2022

410

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Physical Chemistry

Working Paper

Vibrational Stark Fields in Carboxylic Acid Dimers

Manjusha Boda, G Naresh Patwari

Version 1 posted 03 January 2022

142

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Physical Chemistry

Working Paper

Comprehensive analysis of nitrile probe IR shifts and intensities in proteins: experiment and critical evaluation of simulations

Jacob M. Kirsh, Jared Bryce Weaver, Steven G. Boxer, Jacek Kozuch

Version 2 posted 02 January 2024

250

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Physical Chemistry

Working Paper

Fractional Charge Density Functional Theory and Its Application to the Electro-Inductive Effect

Jun-Hyeong Kim, Dongju Kim, Weitao Yang, Mu-Hyun Baik

Version 1 posted 03 February 2023

317

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Theoretical and Computational Chemistry

Working Paper

Role of electronic polarization in the primary charge-transfer states of the purple bacteria reaction center: A polarizable QM/MM study with the integral-exact direct reaction field method

Alexander Humeniuk, Amiel S. P. Paz, Yuquan Cao, William J. Glover

Version 1 posted 29 June 2022

229

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1

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Physical Chemistry

Working Paper

Nitrile IR intensities characterize electric fields and hydrogen bonding in protic, aprotic, and protein environments

Jared Bryce Weaver, Jacek Kozuch, Jacob M. Kirsh, Steven G. Boxer

Version 1 posted 17 January 2022

463

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8 results in vibrational stark effect in Keywords: vibrational stark effect

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

Solvation-Induced Onsager Reaction Field Rather than Double Layer Field Controls CO2 Reduction on Gold

Solvent Organization and Electrostatics Tuned by Solute Electronic Structure: Amide vs. Non-Amide Carbonyls

Vibrational Stark Fields in Carboxylic Acid Dimers

Comprehensive analysis of nitrile probe IR shifts and intensities in proteins: experiment and critical evaluation of simulations

Fractional Charge Density Functional Theory and Its Application to the Electro-Inductive Effect

Role of electronic polarization in the primary charge-transfer states of the purple bacteria reaction center: A polarizable QM/MM study with the integral-exact direct reaction field method

Nitrile IR intensities characterize electric fields and hydrogen bonding in protic, aprotic, and protein environments

8 results in Keywords: vibrational stark effect