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Chemistry

Working Paper

Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo

Oliver Melling, Marley Samways, Yunhui Ge, David Mobley, Jonathan Essex

Version 1 posted 30 May 2022

447

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3

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Chemistry

Working Paper

Data-Driven Many-Body Models Enable a Quantitative Description of Chloride Hydration from Clusters to Bulk

Alessandro Caruso, Francesco Paesani

Version 1 posted 14 June 2021

329

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Chemistry

Working Paper

Flexible boundary layer using exchange for embedding theories. I. Theory and implementation

Zhuofan Shen, William Glover

Version 3 posted 08 November 2021

514

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Chemistry

Working Paper

Degradation of Perfluorooctanoic Acid (PFOA) on Aluminum Oxide Surfaces: New Mechanisms from Ab Initio Molecular Dynamics Simulations

Sohag Biswas, Bryan Wong

Version 1 posted 27 March 2023

280

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Chemistry

Working Paper

X-ray Absorption Spectral Signature of Quantum Nuclei in Liquid Water

Zhaoru Sun, Lixin Zheng, Mohan Chen, Michael L. Klein, Paesani Lab, Xifan Wu

Version 1 posted 10 May 2018

955

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Chemistry

Working Paper

Elevating Density Functional Theory to Chemical Accuracy for Water Simulations through a Density-Corrected Many-Body Formalism

Saswata Dasgupta, Eleftherios Lambros, John Perdew, Francesco Paesani

Version 3 posted 05 October 2021

764

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Chemistry

Working Paper

Unlimiting Ionic Conduction: Manipulating Hydration Dynamics through Vibrational Strong Coupling of Water

Tomohiro Fukushima, Soushi Yoshimitsu, Kei Murakoshi

Version 1 posted 23 June 2023

273

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1

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Chemistry

Working Paper

Consistent Density Functional Theory-Based Description of Ion Hydration Through Density-Corrected Many-Body Representations

Etienne Palos, Alessandro Caruso, Francesco Paesani

Version 3 posted 02 November 2023

473

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Chemistry

Working Paper

Accurate calculation of many-body energies in water clusters using a classical geometry-dependent induction model

Kristina M. Herman, Anthony J. Stone, Sotiris S. Xantheas

Version 1 posted 18 April 2023

161

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Chemistry

Working Paper

In silico Evaluation of the Thr58-associated Conserved Water with KRAS Switch-II Pocket Binders

Renne Leini, Tatu Pantsar

Version 1 posted 22 November 2022

678

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150 results in Water in Keywords: Water

Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo

Data-Driven Many-Body Models Enable a Quantitative Description of Chloride Hydration from Clusters to Bulk

Flexible boundary layer using exchange for embedding theories. I. Theory and implementation

Degradation of Perfluorooctanoic Acid (PFOA) on Aluminum Oxide Surfaces: New Mechanisms from Ab Initio Molecular Dynamics Simulations

X-ray Absorption Spectral Signature of Quantum Nuclei in Liquid Water

Elevating Density Functional Theory to Chemical Accuracy for Water Simulations through a Density-Corrected Many-Body Formalism

Unlimiting Ionic Conduction: Manipulating Hydration Dynamics through Vibrational Strong Coupling of Water

Consistent Density Functional Theory-Based Description of Ion Hydration Through Density-Corrected Many-Body Representations

Accurate calculation of many-body energies in water clusters using a classical geometry-dependent induction model

In silico Evaluation of the Thr58-associated Conserved Water with KRAS Switch-II Pocket Binders

150 results in Keywords: Water