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Theoretical and Computational Chemistry

Working Paper

Static and Dynamic Statistical Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature With Path Integral Simulations at Ambient Temperature

Chenghan Li, Francesco Paesani, Gregory A. Voth

Version 2 posted 07 January 2022

879

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Theoretical and Computational Chemistry

Working Paper

Using Machine Learning to Greatly Accelerate Path Integral Ab Initio Molecular Dynamics

Chenghan Li, Gregory A. Voth

Version 2 posted 04 January 2022

607

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Analytical Chemistry

Working Paper

Characterizing Nitrogen Sites in Nitrogen-Doped Reduced Graphene Oxide: A Combined Solid-State 15N NMR, XPS and DFT Approach

Gunwoo Kim, Jeongjae Lee, Tao Liu, Clare P. Grey

Version 1 posted 18 January 2021

516

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Materials Science

Working Paper

Ab Initio-Based Metric for Predicting the Protectiveness of Surface Films in Aqueous Media

Rachel Gorelik, Arunima Singh

Version 1 posted 16 March 2023

99

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Materials Chemistry

Working Paper

Reversible Pressure-Magnetic Modulation in a Tetrathiafulva-lene-Based Dyad Piezochromic Dysprosium Single-Molecule Magnet

Fabrice Pointillart, Jessica Flores Gonzalez, Haiet Douib, Vincent Montigaud, Charles McMonagle, Boris Le Guennic, Olivier Cador, Dawid Pinkowicz, Michael Probert

Version 1 posted 15 March 2022

253

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1

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Inorganic Chemistry

Working Paper

Influence of the first coordination of uranyl on its luminescence properties: study of uranyl binitrate with N,N-dialkyl amide DEHiBA and water

Hanna Oher, Geoffroy Ferru, Laurent Couston, Laurence Berthon, Dominique Guillaumont, Florent Réal, Thomas Vercouter, Valérie Vallet

Version 2 posted 09 December 2021

306

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Theoretical and Computational Chemistry

Working Paper

Water in Hydration Shell of an Azide Ion: Structure and Dynamics of Solute-water Hydrogen Bonds and Vibrational Spectral Diffusion from First Principles Simulations At Supercritical Condition

Anwesa Karmakar

Version 1 posted 13 September 2019

587

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Physical Chemistry

Working Paper

Ultrafast Photodissociation Dynamics of Pyrazole, Imidazole and their Deuterated Derivatives using Ab Initio Multiple Cloning

Christopher Symonds, Dmitry Makhov, Neil C. Cole-Filipiak, James Green, Vasilios G. Stavros, Dmitry Shalashilin

Version 2 posted 10 January 2019

783

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Theoretical and Computational Chemistry

Working Paper

A linear-scaling method for non-covalent interactions

Robert Shaw, Grant Hill

Version 1 posted 22 May 2019

581

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Theoretical and Computational Chemistry

Working Paper

Intramolecular proton transfer reaction dynamics using machine learned ab initio potential energy surfaces

Shampa Raghunathan

Version 2 posted 05 July 2021

332

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Refine Search

20 results in ab initio in Keywords: ab initio

Static and Dynamic Statistical Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature With Path Integral Simulations at Ambient Temperature

Using Machine Learning to Greatly Accelerate Path Integral Ab Initio Molecular Dynamics

Characterizing Nitrogen Sites in Nitrogen-Doped Reduced Graphene Oxide: A Combined Solid-State 15N NMR, XPS and DFT Approach

Ab Initio-Based Metric for Predicting the Protectiveness of Surface Films in Aqueous Media

Reversible Pressure-Magnetic Modulation in a Tetrathiafulva-lene-Based Dyad Piezochromic Dysprosium Single-Molecule Magnet

Influence of the first coordination of uranyl on its luminescence properties: study of uranyl binitrate with N,N-dialkyl amide DEHiBA and water

Water in Hydration Shell of an Azide Ion: Structure and Dynamics of Solute-water Hydrogen Bonds and Vibrational Spectral Diffusion from First Principles Simulations At Supercritical Condition

Ultrafast Photodissociation Dynamics of Pyrazole, Imidazole and their Deuterated Derivatives using Ab Initio Multiple Cloning

A linear-scaling method for non-covalent interactions

Intramolecular proton transfer reaction dynamics using machine learned ab initio potential energy surfaces

20 results in Keywords: ab initio