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free energy

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4 results in Keywords: free energy

Theoretical and Computational Chemistry

An atomic radii set and Generalized Born implicit solvation model trained using explicit water solvation free energy data

Yuzhang Wang, Chuan Tian, Jorge Pincay, Carlos Simmerling

Version 1 posted 10 June 2024

168

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Theoretical and Computational Chemistry

Reversible vs. standard hydrogen electrode scale in interfacial electrochemistry from a theoretician's atomistic point of view

Version 1 posted 20 April 2022

662

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Theoretical and Computational Chemistry

Deep Learning Models for the Estimation of Free Energy of Permeation of Small Molecules across Lipid Membranes

Prantar Dutta, Deepak Jain, Rakesh Gupta, Beena Rai

Version 1 posted 25 March 2022

487

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Physical Chemistry

Concvar: A computer program for simulating concentration variation of complex chemical reactions

Version 2 posted 01 February 2022

738

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2

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