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Theoretical and Computational Chemistry

Working Paper

Electrostatic Potential Maps on Molecular Surfaces Using Least Squares Reconstruction

Alexander Boschitsch, marcia fenley

Version 2 posted 30 May 2023

352

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Materials Chemistry

Working Paper

Dipolar ligands tune plasmonic properties of tin-doped indium oxide nanocrystals

Victor Segui Barragan, Benjamin J. Roman, Sofia A. Shubert-Zuleta, Marina W. Berry, Hugo Celio, Delia J. Milliron

Version 1 posted 05 June 2023

183

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Theoretical and Computational Chemistry

Working Paper

CONDUCTOR, a fast, efficient and robust tool for continuum solvation computations for macromolecules

Randy Zauhar, Andre Juffer

Version 1 posted 12 April 2024

117

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Theoretical and Computational Chemistry

Working Paper

MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes

Alessandro Coretti, Camille Bacon, Roxanne Berthin, Alessandra Serva, Laura Scalfi, Iurii Chubak, Kateryna Goloviznina, Matthieu Haefele, Abel Marin-Laflèche, Benjamin Rotenberg, Sara Bonella, Mathieu Salanne

Version 1 posted 07 June 2022

490

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Theoretical and Computational Chemistry

Working Paper

Levels of symmetry adapted perturbation theory (SAPT). II. Convergence of interaction energy components

Jeffrey Schriber, Daniel Cheney, C. David Sherrill

Version 1 posted 27 April 2023

770

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1

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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

631

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Catalysis

Working Paper

Energetic basis of excited-state enzyme design and function

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

Version 2 posted 22 November 2021

490

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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

447

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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

394

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Inorganic Chemistry

Working Paper

Electrostatic Contributions to the Stability of an End-on Cupric Superoxide

Alexander B. Weberg, Samuel P. McCollom, Ryan P. Murphy, Neil C. Tomson

Version 1 posted 14 March 2022

454

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1

Citations

Refine Search

31 results in Electrostatics in Keywords: Electrostatics

Electrostatic Potential Maps on Molecular Surfaces Using Least Squares Reconstruction

Dipolar ligands tune plasmonic properties of tin-doped indium oxide nanocrystals

CONDUCTOR, a fast, efficient and robust tool for continuum solvation computations for macromolecules

MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes

Levels of symmetry adapted perturbation theory (SAPT). II. Convergence of interaction energy components

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

Energetic basis of excited-state enzyme design and function

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

Fragment-Based Calculations of Enzymatic Thermochemistry Require Dielectric Boundary Conditions

Electrostatic Contributions to the Stability of an End-on Cupric Superoxide

31 results in Keywords: Electrostatics