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6 results in Keywords: implicit solvation

Catalysis

Working Paper

Assessment of Constant-Potential Implicit Solvation Calculations of Electrochemical Energy Barriers for H2 evolution on Pt

Maxime Van den Bossche, Egill Skúlason, Christoph Rose-Petruck, Hannes Jonsson

Version 2 posted 10 December 2018

1,674

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Physical Chemistry

Working Paper

Grand-Canonical Approach to Density Functional Theory of Electrocatalytic Systems: Thermodynamics of Solid-Liquid Interfaces at Constant Ion and Electrode Potentials

Marko Melander, Mikael Kuisma, Thorbjørn Christensen, Karoliina Honkala

Version 2 posted 04 September 2018

1,757

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Theoretical and Computational Chemistry

Working Paper

Correcting Implicit Solvation at Metal/Water Interfaces Through the Incorporation of Competitive Water Adsorption

Kwanpyung Lee, J. R. Schmidt

Version 3 posted 04 July 2024

259

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Theoretical and Computational Chemistry

Working Paper

A New Release of MOPAC Incorporating the INDO/S Semiempirical Model with CI Excited States

Rebecca Gieseking

Version 1 posted 13 July 2020

686

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Theoretical and Computational Chemistry

Working Paper

Efficient and Accurate pKa Prediction Enabled by Pre-Trained Machine-Learned Interatomic Potentials

Corin Wagen, Arien Wagen

Version 1 posted 08 March 2024

696

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Theoretical and Computational Chemistry

Working Paper

Optimal Dielectric Boundary for Binding Free Energy Estimates in the Implicit Solvent

Negin Forouzesh, Fatemeh Ghafouri, Igor Tolokh, Alexey Onufriev

Version 1 posted 03 October 2024

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6 results in implicit solvation in Keywords: implicit solvation

Assessment of Constant-Potential Implicit Solvation Calculations of Electrochemical Energy Barriers for H2 evolution on Pt

Grand-Canonical Approach to Density Functional Theory of Electrocatalytic Systems: Thermodynamics of Solid-Liquid Interfaces at Constant Ion and Electrode Potentials

Correcting Implicit Solvation at Metal/Water Interfaces Through the Incorporation of Competitive Water Adsorption

A New Release of MOPAC Incorporating the INDO/S Semiempirical Model with CI Excited States

Efficient and Accurate pKa Prediction Enabled by Pre-Trained Machine-Learned Interatomic Potentials

Optimal Dielectric Boundary for Binding Free Energy Estimates in the Implicit Solvent

6 results in Keywords: implicit solvation