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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

439

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2

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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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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

864

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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

3,143

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Dataset of Noncovalent Intermolecular Interaction Energy Curves for 24 Small High-Spin Open-Shell Dimers

Katarzyna Madajczyk, Piotr Zuchowski, Filip Brzęk, Łukasz Rajchel, Dariusz Kędziera, Marcin Modrzejewski, Michał Hapka

Version 1 posted 13 January 2021

541

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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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Theoretical and Computational Chemistry

Working Paper

Vapour Pressure Isotope Eﬀect on Evaporation from Pure Organic Phases - a PIMD Approach

Luis Vasquez, Agnieszka Dybala-Defratyka

Version 2 posted 05 August 2020

528

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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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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

375

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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

3,335

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3

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

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

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

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

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

Dataset of Noncovalent Intermolecular Interaction Energy Curves for 24 Small High-Spin Open-Shell Dimers

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

Vapour Pressure Isotope Eﬀect on Evaporation from Pure Organic Phases - a PIMD Approach

A linear-scaling method for non-covalent interactions

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

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction Scheme

43 results in Keywords: Non-covalent interactions