Search

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

631

Downloads

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

527

Downloads

1

Citations

Physical Chemistry

Working Paper

Electro-Inductive Effects Are Additive

Johannes Westphäling, Hanna Lee, Mu-Hyun Baik

Version 1 posted 12 September 2024

221

Downloads

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

261

Downloads

2

Citations

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

391

Downloads

Physical Chemistry

Working Paper

Vibrational Stark Fields in Carboxylic Acid Dimers

Manjusha Boda, G Naresh Patwari

Version 1 posted 03 January 2022

165

Downloads

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

447

Downloads

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

496

Downloads

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

349

Downloads

1

Citations

Physical Chemistry

Working Paper

Environment- and Conformation-Induced Frequency Shifts of C–D Vibrational Stark Probes in NAD(P)H Cofactors

Steven Fried, Srijit Mukherjee, Yuezhi Mao, Steven Boxer

Version 1 posted 26 August 2024

134

Downloads

Refine Search

11 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

Electro-Inductive Effects Are Additive

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

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

Vibrational Stark Fields in Carboxylic Acid Dimers

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

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

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

Environment- and Conformation-Induced Frequency Shifts of C–D Vibrational Stark Probes in NAD(P)H Cofactors

11 results in Keywords: Vibrational Stark Effect