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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

378

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Theoretical and Computational Chemistry

Working Paper

On the Relativistic Nature of Light: From the Relativistic Interpretation of Planck’s Equation to Theoretical Estimation of Photon’s Intrinsic Properties

Amin Alibakhshi

Version 2 posted 07 October 2024

83

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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

104

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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

337

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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

124

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1

Citations

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

187

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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

320

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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

253

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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

1,618

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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

Julien Steffen, Amin Alibakhshi

Version 2 posted 20 September 2024

602

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11 results in Amin Alibakhshi in Authors: Amin Alibakhshi

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

On the Relativistic Nature of Light: From the Relativistic Interpretation of Planck’s Equation to Theoretical Estimation of Photon’s Intrinsic Properties

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

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

Thermodynamically Consistent Atomic Radii of Main Group Elements

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

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

On the statistical mechanical interpretation of entropy: a revision

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

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

11 results in Authors: Amin Alibakhshi