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Physical Chemistry

Working Paper

Disentangling Coupling Effects in the Infrared Spectra of Liquid Water

Kelly M. Hunter, Farnaz A. Shakib, Paesani Lab

Version 1 posted 12 October 2018

818

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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

Computational Study of Hydrogen Bond Interactions in Water Cluster-Organic Molecule Complexes

Eduardo Romero-Montalvo, Gino A. DiLabio

Version 1 posted 16 February 2021

661

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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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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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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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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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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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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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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

Disentangling Coupling Effects in the Infrared Spectra of Liquid Water

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

Computational Study of Hydrogen Bond Interactions in Water Cluster-Organic Molecule Complexes

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

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

Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding

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

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

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