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Theoretical and Computational Chemistry

Working Paper

CO2 on Graphene: Benchmarking Computational Approaches to Non-Covalent Interactions

Christopher Ehlert, Anna Piras, Ganna Gryn'ova

Version 2 posted 06 March 2023

631

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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

281

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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

661

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Theoretical and Computational Chemistry

Working Paper

The CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?

Nisha Mehta, Thomas Fellowes, JONATHAN WHITE, Lars Goerigk

Version 2 posted 16 March 2021

879

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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

684

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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

872

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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

286

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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

224

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Theoretical and Computational Chemistry

Working Paper

Regularized Second Order Møller-Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Compute Cost

James Shee, Matthias Loipersberger, Adam Rettig, Joonho Lee, Martin Head-Gordon

Version 1 posted 25 October 2021

570

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Theoretical and Computational Chemistry

Working Paper

Efficient and Scalable Electrostatics via Spherical Grids and Treecode Summation

Andrew Simmonett, Bernard Brooks, Thomas Darden

Version 1 posted 02 September 2022

289

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1

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36 results in Noncovalent Interactions in Keywords: Noncovalent Interactions

CO2 on Graphene: Benchmarking Computational Approaches to Non-Covalent Interactions

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

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

The CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?

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

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

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

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

Regularized Second Order Møller-Plesset Theory: A More Accurate Alternative to Conventional MP2 for Noncovalent Interactions and Transition Metal Thermochemistry for the Same Compute Cost

Efficient and Scalable Electrostatics via Spherical Grids and Treecode Summation

36 results in Keywords: Noncovalent Interactions