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Theoretical and Computational Chemistry

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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

623

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Theoretical and Computational Chemistry

Working Paper

Computational Study of Hydrogen Bond Interactions in Water Cluster-Organic Molecule Complexes

Eduardo Romero-Montalvo, Gino A. DiLabio

Version 1 posted 16 February 2021

627

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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

1,053

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1

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Theoretical and Computational Chemistry

Working Paper

Could Quantum Mechanical Properties be Reflected on Classical Molecular Dynamics? the Case of Halogenated Organic Compounds of Biological Interest

Lucas dos Santos Azevedo Azevedo, Ingrid G. Prandi, Teodorico Ramalho

Version 1 posted 11 December 2019

278

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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

1,166

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Theoretical and Computational Chemistry

Working Paper

Toward Simple, Predictive Understanding of Protein-Ligand Interactions: Electronic Structure Calculations Join Forces with the Chemist’s Intuition

Nitai Sylvetsky

Version 1 posted 11 March 2020

424

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Organic Chemistry

Working Paper

Enantioselective Intramolecular Allylic Substitution via Synergistic Palladium/Chiral Phosphoric Acid Catalysis: Insight into Stereoinduction through Statistical Modeling

Cheng-Che Tsai, Christopher Sandford, Tao Wu, Buyun Chen, Matthew S. Sigman, F. Dean Toste

Version 1 posted 11 March 2020

677

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Physical Chemistry

Working Paper

Strong Hydrogen Bonds Are Not Shielded in Ionic Liquids

Teresa Naranjo, Rubén Álvarez-Asencio, Patricia Pedraz, Belén Nieto-Ortega, Enrique Burzurí, Mark W. Rutland, Emilio Pérez

Version 1 posted 05 June 2019

420

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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

2,459

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Theoretical and Computational Chemistry

Working Paper

Noncovalently bound excited-state dimers: a perspective on current time-dependent Density Functional Theory approaches applied to aromatic excimer models

Amy Hancock, Lars Goerigk

Version 1 posted 16 March 2022

216

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Refine Search

34 results in Noncovalent interactions in Keywords: Noncovalent interactions

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

Computational Study of Hydrogen Bond Interactions in Water Cluster-Organic Molecule Complexes

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

Could Quantum Mechanical Properties be Reflected on Classical Molecular Dynamics? the Case of Halogenated Organic Compounds of Biological Interest

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

Toward Simple, Predictive Understanding of Protein-Ligand Interactions: Electronic Structure Calculations Join Forces with the Chemist’s Intuition

Enantioselective Intramolecular Allylic Substitution via Synergistic Palladium/Chiral Phosphoric Acid Catalysis: Insight into Stereoinduction through Statistical Modeling

Strong Hydrogen Bonds Are Not Shielded in Ionic Liquids

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

Noncovalently bound excited-state dimers: a perspective on current time-dependent Density Functional Theory approaches applied to aromatic excimer models

34 results in Keywords: Noncovalent interactions