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Physical Chemistry

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Theoretical and Computational Chemistry

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Free Energy

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5 results in Keywords: Free Energy

Physical Chemistry

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

825

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2

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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

515

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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

787

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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

247

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Theoretical and Computational Chemistry

Data Efficient Learning of Molecular Slow Modes from Nonequilibrium Metadynamics

Jack Hanni, Dhiman Ray

335

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