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Physical Chemistry

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Theoretical and Computational Chemistry

(5)

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Bernd Hartke

5 results in Authors: Bernd Hartke

Theoretical and Computational Chemistry

Evaluation of the Temperature Dependence of Vaporization Enthalpy and its Correlation with Surface Tension by Machine Learning and Predictive Correlations

Amin Alibakhshi, Bernd Hartke

Version 3 posted 02 March 2021

1,618

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Theoretical and Computational Chemistry

Improved Prediction of Solvation Free Energies by Machine-Learning Polarizable Continuum Solvation Model

Amin Alibakhshi, Bernd Hartke

Version 1 posted 17 February 2021

378

Downloads

Theoretical and Computational Chemistry

Malleable parallelism with minimal effort for maximal throughput and maximal hardware load.

Florian Spenke, Karsten Balzer, Sascha Frick, Bernd Hartke, Johannes M. Dieterich

Version 2 posted 05 February 2019

924

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Physical Chemistry

Implicitly perturbed Hamiltonian: a class of versatile and general-purpose molecular representations for machine leaning

Amin Alibakhshi, Bernd Hartke

Version 1 posted 28 September 2021

187

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Physical Chemistry

Theoretical evaluation of equilibrium constant for boron isotopes exchange between boric acid and borate in pure and saline water

Amin Alibakhshi, Bernd Hartke, Julien Steffen, Carlos Pinilla

Version 1 posted 13 October 2021

337

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