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Physical Chemistry

Working Paper

Ab Initio Metadynamics Calculations Reveal Complex Interfacial Effects in Acetic Acid Deprotonation Dynamics

Sohag Biswas, Bryan Wong

Version 1 posted 28 January 2021

413

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Physical Chemistry

Working Paper

Neither Solid Nor Liquid Nor Vapor: Hydrogen Bonding Structure of Water Confined in Metal-Organic Frameworks with Open Metal Sites

Adam Rieth, Kelly M. Hunter, Mircea Dinca, Paesani Lab

Version 1 posted 02 May 2019

792

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Physical Chemistry

Working Paper

Temperature Dependence of the Air/Water Interface Revealed by Polarization Sensitive Sum-Frequency Generation Spectroscopy

Daniel R. Moberg, Shelby C. Straight, Paesani Lab

Version 2 posted 06 March 2018

747

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Theoretical and Computational Chemistry

Working Paper

Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding

Jan Řezáč

Version 1 posted 19 December 2019

552

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Inorganic Chemistry

Working Paper

Hydrogen Bonding Guests Direct the Packing of a Small Organic Cage Molecule

Thomas Anglim Lagones, Stephanie Boer, Nicholas White

Version 1 posted 30 April 2019

432

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Theoretical and Computational Chemistry

Working Paper

AP-Net: An Atomic-Pairwise Neural Network for Smooth and Transferable Interaction Potentials

Zachary Glick, Derek Metcalf, Alexios Koutsoukas, Steven Spronk, Daniel Cheney, David Sherrill

Version 1 posted 06 May 2020

1,071

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1

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Biological and Medicinal Chemistry

Working Paper

The Effects on Lipophilicity of Replacing Oxygenated Functionality with Their Fluorinated Bioisosteres

Richard J. Glyn, Graham Pattison

Version 1 posted 13 April 2021

2,280

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Theoretical and Computational Chemistry

Working Paper

Hadoop Spark Based Hydrogen Bond Analysis Tool (H-BAT) for Molecular Dynamics Simulation Trajectory Data

Sandeep Surendra Malviya, Ramakrishnan Edyapatti Periyasamy, Vinod Jani, Mallikarjunachari Uppuladinne V N, Ankita Sonawane, Shruti Koulgi, Uddhavesh Sonavane, Rajendra Joshi

Version 1 posted 11 September 2020

1,013

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Theoretical and Computational Chemistry

Working Paper

Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space

Jan Řezáč

Version 1 posted 06 July 2020

647

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Biological and Medicinal Chemistry

Working Paper

When Are Two Hydrogen Bonds Better than One? Accurate First-Principles Models Explain the Balance of Hydrogen Bond Donors and Acceptors Found in Proteins

Vyshnavi Vennelakanti, Helena W. Qi, Rimsha Mehmood, Heather Kulik

Version 1 posted 14 September 2020

475

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77 results in Hydrogen bonding in Keywords: Hydrogen bonding

Ab Initio Metadynamics Calculations Reveal Complex Interfacial Effects in Acetic Acid Deprotonation Dynamics

Neither Solid Nor Liquid Nor Vapor: Hydrogen Bonding Structure of Water Confined in Metal-Organic Frameworks with Open Metal Sites

Temperature Dependence of the Air/Water Interface Revealed by Polarization Sensitive Sum-Frequency Generation Spectroscopy

Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding

Hydrogen Bonding Guests Direct the Packing of a Small Organic Cage Molecule

AP-Net: An Atomic-Pairwise Neural Network for Smooth and Transferable Interaction Potentials

The Effects on Lipophilicity of Replacing Oxygenated Functionality with Their Fluorinated Bioisosteres

Hadoop Spark Based Hydrogen Bond Analysis Tool (H-BAT) for Molecular Dynamics Simulation Trajectory Data

Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space

When Are Two Hydrogen Bonds Better than One? Accurate First-Principles Models Explain the Balance of Hydrogen Bond Donors and Acceptors Found in Proteins

77 results in Keywords: Hydrogen bonding