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Theoretical and Computational Chemistry

Working Paper

The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit

Manoj Kumar Kesharwani, Amir Karton, Nitai Sylvetsky, Jan M. L. Martin

Version 2 posted 11 December 2017

687

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Catalysis

Working Paper

Mukaiyama Aldol Reaction Catalyzed by (Benz)imidazolium-Based Halogen Bond Donors

Revannath L. Sutar, Nikita Erochok, Stefan Huber

Version 1 posted 19 August 2020

581

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1

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Organic Chemistry

Working Paper

Reinterpreting π-Stacking

Kevin Carter-Fenk, John Herbert

Version 1 posted 07 October 2020

2,494

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Theoretical and Computational Chemistry

Working Paper

r2SCAN-3c: An Efficient “Swiss Army Knife” Composite Electronic-Structure Method

Stefan Grimme, Andreas Hansen, Sebastian Ehlert, Jan-Michael Mewes

Version 2 posted 15 December 2020

2,696

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Theoretical and Computational Chemistry

Working Paper

A universally applicable method for disentangling the effect of individual noncovalent interactions on the binding energy

Ahmet Altun, Isaac Francois Leach, Frank Neese, Giovanni Bistoni

Version 1 posted 19 July 2024

367

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Theoretical and Computational Chemistry

Working Paper

Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost

Montgomery Gray, John Herbert

Version 2 posted 27 December 2021

879

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Theoretical and Computational Chemistry

Working Paper

Rationalizing aggregate structures with orbital contributions to the exchange-repulsion energy

Johannes Henrichsmeyer, Michael Thelen, Marc Bröckel, Mariam Fadel, Stefan Behnle, Majda Sekkal Rahal, Reinhold Fink

Version 1 posted 15 December 2022

146

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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

1,075

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1

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Theoretical and Computational Chemistry

Working Paper

2019-nCoV vs. SARS-CoV: Which Truly Has a Higher ACE2 Affinity? A Quantum Chemical Perspective on Virus-Receptor Noncovalent Interactions

Nitai Sylvetsky

Version 1 posted 03 April 2020

665

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Theoretical and Computational Chemistry

Working Paper

DFT-D4 Counterparts of Leading Meta-GGA and Hybrid Density Functionals for Energetics and Geometries

Asim Najibi, LARS GOERIGK

Version 2 posted 11 August 2020

1,266

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37 results in noncovalent interactions in Keywords: noncovalent interactions

The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit

Mukaiyama Aldol Reaction Catalyzed by (Benz)imidazolium-Based Halogen Bond Donors

Reinterpreting π-Stacking

r2SCAN-3c: An Efficient “Swiss Army Knife” Composite Electronic-Structure Method

A universally applicable method for disentangling the effect of individual noncovalent interactions on the binding energy

Comprehensive Basis-Set Testing of Extended Symmetry-Adapted Perturbation Theory and Assessment of Mixed-Basis Combinations to Reduce Cost

Rationalizing aggregate structures with orbital contributions to the exchange-repulsion energy

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

2019-nCoV vs. SARS-CoV: Which Truly Has a Higher ACE2 Affinity? A Quantum Chemical Perspective on Virus-Receptor Noncovalent Interactions

DFT-D4 Counterparts of Leading Meta-GGA and Hybrid Density Functionals for Energetics and Geometries

37 results in Keywords: noncovalent interactions