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Catalysis

Working Paper

Free and Internal Energies for the Adsorption of Short Alkanes into the Zeolite SSZ-13 from Ab Initio Molecular Dynamics Simulations

Daniel J. Hutton, Florian Göltl

Version 2 posted 22 August 2023

160

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Earth, Space, and Environmental Chemistry

Review

Advanced Experimental and Computational Approaches for Advanced Reduction of PFAS Contaminants

Sohag Biswas, Xian Wang, Bryan Wong

Version 1 posted 05 March 2024

194

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Materials Chemistry

Working Paper

Carbon Chemical Speciation and Polymerization in Liquid Metals

Devyesh Rana, Emma Egli, Lourdes Salamanca-Riba, Steven Lustig

Version 1 posted 19 August 2024

90

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Theoretical and Computational Chemistry

Working Paper

Rapid flipping between electrolyte and metallic states in ammonia solutions of alkali metals

Marco Vitek, Igor Rončević, Ondrej Marsalek, H. Christian Schewe, Pavel Jungwirth

Version 1 posted 07 June 2024

117

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Boosting the Modeling of InfraRed and Raman Spectra of Bulk Phase Chromophores with Machine Learning

Abir KEBABSA, François MAUREL, Éric BRÉMOND

Version 2 posted 18 July 2024

157

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Organometallic Chemistry

Working Paper

Morphology of Lithium Halides in Tetrahydrofuran from Molecular Dynamics with Machine Learning Potentials

Marinella de Giovanetti, Sondre H. Hopen Eliasson, Sigbjørn Løland Bore, Odile Eisenstein, Michele Cascella

Version 2 posted 08 November 2024

205

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Theoretical and Computational Chemistry

Working Paper

Diisopropyl Methylphosphonate and Sarin Decomposition on Pristine vs. Hydroxylated Alumina Surfaces: Mechanistic Predictions from Ab Initio Molecular Dynamics

Sohag Biswas, Bryan Wong

Version 1 posted 23 May 2024

105

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Theoretical and Computational Chemistry

Working Paper

Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob’s Ladder

Timothy Duignan, Gregory K. Schenter, John Fulton, Thomas huthwelker, mahalingam balasubramanian, Mirza Galib, Marcel D. Baer, Jan Wilhelm, Jürg Hutter, Mauro Del Ben, Xiu Song Zhao, Christopher J. Mundy

Version 2 posted 08 November 2019

1,850

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1

Citations

Inorganic Chemistry

Working Paper

Differential Penetration of Ethanol and Water in Si-Chabazite: High Pressure Dehydration of Azeotrope Solution

Giorgia Confalonieri, Simona Quartieri, Giovanna Vezzalini, gloria tabacchi, Ettore Fois, T. Jean Daou, Rossella Arletti

Version 1 posted 27 March 2019

587

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Physical Chemistry

Working Paper

Real-Time Degradation Dynamics of Hydrated Perfluoroalkyl Substances (PFASs) in the Presence of Excess Electrons

Sharma Yamijala, Ravindra Shinde, Bryan Wong

Version 1 posted 20 January 2020

770

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55 results in ab initio Molecular Dynamics in Keywords: ab initio Molecular Dynamics

Free and Internal Energies for the Adsorption of Short Alkanes into the Zeolite SSZ-13 from Ab Initio Molecular Dynamics Simulations

Advanced Experimental and Computational Approaches for Advanced Reduction of PFAS Contaminants

Carbon Chemical Speciation and Polymerization in Liquid Metals

Rapid flipping between electrolyte and metallic states in ammonia solutions of alkali metals

Boosting the Modeling of InfraRed and Raman Spectra of Bulk Phase Chromophores with Machine Learning

Morphology of Lithium Halides in Tetrahydrofuran from Molecular Dynamics with Machine Learning Potentials

Diisopropyl Methylphosphonate and Sarin Decomposition on Pristine vs. Hydroxylated Alumina Surfaces: Mechanistic Predictions from Ab Initio Molecular Dynamics

Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob’s Ladder

Differential Penetration of Ethanol and Water in Si-Chabazite: High Pressure Dehydration of Azeotrope Solution

Real-Time Degradation Dynamics of Hydrated Perfluoroalkyl Substances (PFASs) in the Presence of Excess Electrons

55 results in Keywords: ab initio Molecular Dynamics