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Chemistry

Working Paper

H2O as the Sole Hydrogen Source for Ni-Catalyzed Reduction of Alkenes

Yichen Wu, Tao liu, Dongping Chen, Daoming Wang, Peng Wang

Version 1 posted 03 May 2019

1,512

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3

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Chemistry

Working Paper

Hyperpolarizability of Water at the Air-Vapor Interface: Numerical Modeling Questions Standard Experimental Approximations

Guillaume Le Breton, Oriane Bonhomme, Pierre-François Brevet, Emmanuel Benichou, Claire Loison

Version 1 posted 16 March 2021

779

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1

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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

933

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Chemistry

Working Paper

Intermolecular bending states and tunneling splittings of water trimer from rigorous 9D quantum calculations: II. Characterization of the states

Peter M. Felker, Irén Simkó, Zlatko Bačić

Version 1 posted 03 June 2025

76

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Chemistry

Working Paper

Drug Binding Modulates Chiral Water Structures in the DNA First Hydration Shell

Ty Santiago, Daniel Konstantinovsky, Matthew Tremblay, Ethan A. Perets, Sharon Hammes-Schiffer, Elsa C. Y. Yan

Version 2 posted 16 December 2024

324

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Chemistry

Working Paper

Coupled Anharmonic Thermochemistry from Stratified Monte-Carlo Integration

Gabriel Rath, Wassja Kopp, Kai Leonhard

Version 1 posted 24 February 2021

499

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Chemistry

Working Paper

Calix[4]arene Sulfonate Hosts Selectively Modified on the Upper Rim: A Study of Nicotine Binding Strength and Geometry

Zoey Warmerdam, Bianca Kamba, Alok Shaurya, XuXin Sun, Mary Maguire, Fraser Hof

Version 1 posted 08 January 2021

679

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Chemistry

Working Paper

The Electronic Structure of Water: Pulling Rabbit-Ears out of a Wave Function

Yu Liu, Terry J. Frankcombe, Timothy Schmidt

Version 1 posted 10 July 2019

620

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Chemistry

Working Paper

General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study

Eleftherios Lambros, Saswata Dasgupta, Etienne Palos, Steven Swee, Jie Hu, Francesco Paesani, Paesani Lab

Version 1 posted 02 June 2021

590

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Chemistry

Working Paper

How Good Are Polarizable and Flexible Models for Water: Insights from a Many-Body Perspective

Eleftherios Lambros, Paesani Lab

Version 1 posted 18 June 2020

626

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166 results in Water in Keywords: Water

H2O as the Sole Hydrogen Source for Ni-Catalyzed Reduction of Alkenes

Hyperpolarizability of Water at the Air-Vapor Interface: Numerical Modeling Questions Standard Experimental Approximations

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

Intermolecular bending states and tunneling splittings of water trimer from rigorous 9D quantum calculations: II. Characterization of the states

Drug Binding Modulates Chiral Water Structures in the DNA First Hydration Shell

Coupled Anharmonic Thermochemistry from Stratified Monte-Carlo Integration

Calix[4]arene Sulfonate Hosts Selectively Modified on the Upper Rim: A Study of Nicotine Binding Strength and Geometry

The Electronic Structure of Water: Pulling Rabbit-Ears out of a Wave Function

General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study

How Good Are Polarizable and Flexible Models for Water: Insights from a Many-Body Perspective

166 results in Keywords: Water