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Physical Chemistry

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Theoretical and Computational Chemistry

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Bernd Hartke

5 results in Authors: Bernd Hartke

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

898

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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

303

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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

151

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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

712

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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

318

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