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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

596

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Theoretical and Computational Chemistry

Working Paper

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction Scheme

Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Hagen Neugebauer, Sebastian Spicher, Christoph Bannwarth, Stefan Grimme

Version 2 posted 25 January 2019

3,347

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3

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Inorganic Chemistry

Working Paper

Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis

Helena W. Qi, Heather Kulik

Version 1 posted 21 January 2019

684

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Organic Chemistry

Working Paper

Enantioselective, Catalytic Multicomponent Synthesis of Homoallylic Amines Enabled by Hydrogen-Bonding and Dispersive Interactions

Elisabetta Ronchi, Shauna M. Paradine, Eric Jacobsen

Version 1 posted 31 March 2021

377

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Theoretical and Computational Chemistry

Working Paper

GFN2-xTB - an Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

Christoph Bannwarth, Sebastian Ehlert, Stefan Grimme

Version 2 posted 19 November 2018

3,161

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1

Citations

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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Theoretical and Computational Chemistry

Working Paper

On the Higher-Order Static Polarizabilities and Dispersion Coefficients of the Fullerenes: An Ab Initio Study

Ka Un Lao, Yan Yang, Robert DiStasio

Version 1 posted 11 September 2020

441

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts

Kristian Kříž, Martin Nováček, Jan Řezáč

Version 1 posted 21 December 2020

506

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Theoretical and Computational Chemistry

Working Paper

Representation of Molecular Structures with Persistent Homology Leads to the Discovery of Molecular Groups with Enhanced CO2 Binding

Jacob Townsend, Cassie Putman Micucci, John H. Hymel, Vasileios Maroulas, Konstantinos Vogiatzis

Version 2 posted 14 May 2020

865

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Materials Science

Working Paper

The Law of Attraction: Relating Computed Energetics of Physisorption with Performance of Graphene-Based Sensors for Nitroaromatic Contaminants

Anna Piras, Ganna Gryn'ova

Version 2 posted 19 April 2021

566

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43 results in Non-covalent Interactions in Keywords: Non-covalent Interactions

A linear-scaling method for non-covalent interactions

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction Scheme

Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis

Enantioselective, Catalytic Multicomponent Synthesis of Homoallylic Amines Enabled by Hydrogen-Bonding and Dispersive Interactions

GFN2-xTB - an Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

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

On the Higher-Order Static Polarizabilities and Dispersion Coefficients of the Fullerenes: An Ab Initio Study

Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts

Representation of Molecular Structures with Persistent Homology Leads to the Discovery of Molecular Groups with Enhanced CO2 Binding

The Law of Attraction: Relating Computed Energetics of Physisorption with Performance of Graphene-Based Sensors for Nitroaromatic Contaminants

43 results in Keywords: Non-covalent Interactions