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Physical Chemistry

Working Paper

Characterization of sulfur/carbon copolymer cathodes for Li-S batteries: a combined experimental and ab initio Raman spectroscopy study

Rana Kiani, Matthias Steimecke, Marah Alqaisi, Michael Bron, Daniel Sebastiani, Pouya Partovi-Azar

Version 1 posted 15 March 2023

173

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Materials Chemistry

Working Paper

Incorporation of Tungsten or Cobalt into TaN Barrier Layers Controls Morphology of Deposited Copper

Cara-Lena Nies, Michael Nolan

Version 1 posted 08 March 2023

112

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Physical Chemistry

Working Paper

Ab Initio Metadynamics Calculations of Dimethylamine for Probing pKb Variations in Bulk vs. Surface Environments

Sohag Biswas, Hyuna Kwon, Kelley Barsanti, Nanna Myllys, James N. Smith, Bryan Wong

Version 2 posted 03 November 2020

643

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Chemical Engineering and Industrial Chemistry

Working Paper

Prediction of the Osmotic/activity Coefficients of Alkali Hydroxide Electrolytes

Timothy Duignan, Xiu Song Zhao

Version 2 posted 08 September 2021

398

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Theoretical and Computational Chemistry

Working Paper

OH binding energy as a universal descriptor of the potential of zero charge on transition metal surfaces

Sara Kelly, Hendrik Heenen, Nitish Govindarajan, Karen Chan, Jens Nørskov

Version 1 posted 07 December 2021

933

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Theoretical and Computational Chemistry

Working Paper

Molecular dynamics with constrained nuclear electronic orbital density functional theory: Accurate vibrational spectra from efficient incorporation of nuclear quantum effects

Xi Xu, Zehua Chen, Yang Yang

Version 1 posted 06 December 2021

220

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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

754

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Theoretical and Computational Chemistry

Working Paper

Machine Learning for Accurate Force Calculations in Molecular Dynamics Simulations

Punyaslok Pattnaik, Shampa Raghunathan, Tarun Kalluri, Prabhakar Bhimalapuram, C. V. Jawahar, U. Deva Priyakumar

Version 1 posted 08 May 2020

1,086

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Physical Chemistry

Working Paper

DNA Nucleobase Under Ionizing Radiation: Unexpected Proton Transfer by Thymine Cation in Water Nanodroplets

Abderrhamane Semmeq, Michael Badawi, Abdellatif Hasnaoui, Said Ouaskit, Antonio Monari

Version 1 posted 16 April 2020

293

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Analytical Chemistry

Working Paper

Effect of Surface Roughness on Electrochemical Adsorption/Desorption of Dopamine by Carbonaceous Electrodes

Alexander Zestos, Hanning Chen

Version 1 posted 02 February 2021

383

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1

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48 results in ab initio molecular dynamics in Keywords: ab initio molecular dynamics

Characterization of sulfur/carbon copolymer cathodes for Li-S batteries: a combined experimental and ab initio Raman spectroscopy study

Incorporation of Tungsten or Cobalt into TaN Barrier Layers Controls Morphology of Deposited Copper

Ab Initio Metadynamics Calculations of Dimethylamine for Probing pKb Variations in Bulk vs. Surface Environments

Prediction of the Osmotic/activity Coefficients of Alkali Hydroxide Electrolytes

OH binding energy as a universal descriptor of the potential of zero charge on transition metal surfaces

Molecular dynamics with constrained nuclear electronic orbital density functional theory: Accurate vibrational spectra from efficient incorporation of nuclear quantum effects

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

Machine Learning for Accurate Force Calculations in Molecular Dynamics Simulations

DNA Nucleobase Under Ionizing Radiation: Unexpected Proton Transfer by Thymine Cation in Water Nanodroplets

Effect of Surface Roughness on Electrochemical Adsorption/Desorption of Dopamine by Carbonaceous Electrodes

48 results in Keywords: ab initio molecular dynamics