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Theoretical and Computational Chemistry

Working Paper

Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network Based Implicit Solvent Model

Paul Katzberger, Lea M. Hauswirth, Antonia S. Kuhn, Gregory A. Landrum, Sereina Riniker

Version 1 posted 12 December 2024

135

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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

1,694

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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

1,801

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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

705

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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

317

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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

87

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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

779

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7 results in implicit solvation in Keywords: implicit solvation

Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network Based Implicit Solvent Model

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

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

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

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

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

7 results in Keywords: implicit solvation