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Organic Chemistry

Working Paper

Ortho-Carborane-Derived Halogen Bonding Organocatalysts

Christoph Vonnemann, Elric Engelage, Sandro Keller, Jas Ward, Kari Rissanen, Stefan M. Huber

Version 2 posted 17 December 2024

321

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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

1,089

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1

Citations

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

696

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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

677

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Theoretical and Computational Chemistry

Working Paper

Towards a Density-Based Description of Chemical Bonds and Noncovalent Interactions with Pauli Energy

Shubin Liu, Shujing Zhong, Xin He, Siyuan Liu, Bin Wang, Tian Lu, Chunying Rong

Version 1 posted 03 January 2022

305

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Organic Chemistry

Working Paper

Self-complementary Dimers Based on Zwitterionic Halogen Bond Donors

Raffaella Papagna, Elric Engelage, Hermina Wieske, Mate Erdelyi, Stefan Huber

Version 1 posted 13 April 2022

467

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3

Citations

Theoretical and Computational Chemistry

Review

Density functional theory for van der Waals complexes: Size matters

Montgomery Gray, John Herbert

Version 3 posted 07 February 2024

1,372

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Catalysis

Working Paper

Computational Study on the Route of Cooperative Organocatalysis Utilizing Thiourea and Halogen Bond Donor Mixture

Alexander S. Novikov, Dmitrii S. Bolotin

Version 2 posted 01 August 2023

439

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Theoretical and Computational Chemistry

Working Paper

Erythronium Bonds: Noncovalent Interactions Involving Group 5 Elements as Electron Density Acceptors

Miriam Calabrese, Rosa Gomila, Andrea Pizzi, Antonio Frontera, Giuseppe Resnati

Version 1 posted 03 July 2023

184

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Theoretical and Computational Chemistry

Working Paper

What is the exchange-repulsion energy? Insight by partitioning into physically meaningful contributions

Johannes Henrichsmeyer, Michael Thelen, Reinhold F. Fink

Version 1 posted 12 August 2024

139

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Refine Search

39 results in noncovalent interactions in Keywords: noncovalent interactions

Ortho-Carborane-Derived Halogen Bonding Organocatalysts

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

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

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

Towards a Density-Based Description of Chemical Bonds and Noncovalent Interactions with Pauli Energy

Self-complementary Dimers Based on Zwitterionic Halogen Bond Donors

Density functional theory for van der Waals complexes: Size matters

Computational Study on the Route of Cooperative Organocatalysis Utilizing Thiourea and Halogen Bond Donor Mixture

Erythronium Bonds: Noncovalent Interactions Involving Group 5 Elements as Electron Density Acceptors

What is the exchange-repulsion energy? Insight by partitioning into physically meaningful contributions

39 results in Keywords: noncovalent interactions