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Catalysis

Working Paper

Tunable aziridinium ylide reactivity: non-covalent interactions enable divergent product outcomes

Kate Nicastri, Soren Zappia, Jared Pratt, Julia Duncan, Ilia Guzei, Isra Fernandez, Jennifer Schomaker

Version 1 posted 26 November 2021

402

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Theoretical and Computational Chemistry

Working Paper

Non-Covalent Interactions Atlas Benchmark Data Sets 5: London Dispersion in an Extended Chemical Space

Jan Řezáč

Version 1 posted 12 January 2022

406

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Inorganic Chemistry

Working Paper

Elucidation of Charge Contribution in Iridium-Chelated Hydrogen-Bonding Systems

Barbora Balonova, Barry Blight

Version 1 posted 24 May 2021

166

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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

509

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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

417

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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

447

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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

581

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Physical Chemistry

Working Paper

Xe···OCS: Relatively Straightforward?

Peter Kraus, Daniel A. Obenchain, Sven Herbers, Dennis Wachsmuth, Irmgard Frank, Jens-Uwe Grabow

Version 1 posted 10 January 2020

341

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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

581

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Materials Science

Working Paper

How Do Molecular Motions Affect Structures and Properties at Molecule and Aggregate Levels?

Deshuang Tu, Jianyu Zhang, Yunxiao Zhang, Herman H.-Y. Sung, Lijie Liu, Ryan Tsz Kin Kwok, Jacky W. Y. Lam, Ian Duncan Williams, Hong Yan, Ben Zhong Tang, tu deshuang

Version 1 posted 01 June 2021

444

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41 results in non-covalent interactions in Keywords: non-covalent interactions

Tunable aziridinium ylide reactivity: non-covalent interactions enable divergent product outcomes

Non-Covalent Interactions Atlas Benchmark Data Sets 5: London Dispersion in an Extended Chemical Space

Elucidation of Charge Contribution in Iridium-Chelated Hydrogen-Bonding Systems

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

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

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

Xe···OCS: Relatively Straightforward?

A linear-scaling method for non-covalent interactions

How Do Molecular Motions Affect Structures and Properties at Molecule and Aggregate Levels?

41 results in Keywords: non-covalent interactions