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Theoretical and Computational Chemistry

Working Paper

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

1,402

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Physical Chemistry

Working Paper

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

315

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Chemical Education

Working Paper

On the statistical mechanical interpretation of entropy: a revision

Amin Alibakhshi

Version 1 posted 15 July 2022

224

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Theoretical and Computational Chemistry

Working Paper

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

Amin Alibakhshi, Bernd Hartke

Version 1 posted 17 February 2021

337

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Chemical Education

Working Paper

High precision evaluation of the combustion enthalpy by ab-intio computations

Amin Alibakhshi

Version 1 posted 28 September 2021

281

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Physical Chemistry

Working Paper

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

160

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Physical Chemistry

Working Paper

On the Theoretical Quantification of Radii of Atoms in Molecules

Amin Alibakhshi, Lars V. Schäfer

Version 2 posted 16 July 2024

106

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Physical Chemistry

Working Paper

Thermodynamically Consistent Atomic Radii of Main Group Elements

Amin Alibakhshi, Lars V. Schäfer

Version 1 posted 26 June 2024

58

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Materials Chemistry

Working Paper

Reconciling Experiment with Quantum Chemical Calculations: Electron Iso-Density Surfaces Represent Atomic and Molecular Surfaces

Amin Alibakhshi, Lars V. Schäfer

Version 1 posted 22 May 2024

60

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Catalysis

Working Paper

Hydrogen diffusion on Ni(100): A Combined Machine-Learning, Ring Polymer Molecular Dynamics, and Kinetic Monte Carlo Study

Amin Alibakhshi, Julien Steffen

Version 1 posted 26 July 2024

0

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10 results in Amin Alibakhshi in Authors: Amin Alibakhshi

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

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

On the statistical mechanical interpretation of entropy: a revision

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

High precision evaluation of the combustion enthalpy by ab-intio computations

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

On the Theoretical Quantification of Radii of Atoms in Molecules

Thermodynamically Consistent Atomic Radii of Main Group Elements

Reconciling Experiment with Quantum Chemical Calculations: Electron Iso-Density Surfaces Represent Atomic and Molecular Surfaces

Hydrogen diffusion on Ni(100): A Combined Machine-Learning, Ring Polymer Molecular Dynamics, and Kinetic Monte Carlo Study

10 results in Authors: Amin Alibakhshi