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Theoretical and Computational Chemistry

Working Paper

PM6-ML: The Synergy of Semiempirical Quantum Chemistry and Machine Learning Transformed into a Practical Computational Method

Martin Nováček, Jan Řezáč

Version 2 posted 09 August 2024

522

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Materials Chemistry

Working Paper

Locating Guest Molecules inside Metal-Organic Framework Pores with a Multilevel Computational Approach

Michelle Ernst, Tomasz Poręba, Lars Gnägi, Ganna Gryn'ova

Version 2 posted 09 November 2022

563

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Theoretical and Computational Chemistry

Working Paper

On the role of charge transfer in many-body non-covalent interactions

Jan Řezáč, Aurélien de la Lande

Version 3 posted 04 July 2023

262

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Theoretical and Computational Chemistry

Working Paper

Impact of an Ionic Liquid Solution on Horseradish Peroxidase Activity

Shubham Chatterjee, Jorge Nochebuena, G. Andrés Cisneros

Version 3 posted 05 April 2024

384

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Theoretical and Computational Chemistry

Working Paper

Representation of Molecular Structures with Persistent Homology Leads to the Discovery of Molecular Groups with Enhanced CO2 Binding

Jacob Townsend, Cassie Putman Micucci, John H. Hymel, Vasileios Maroulas, Konstantinos Vogiatzis

Version 2 posted 14 May 2020

864

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Theoretical and Computational Chemistry

Working Paper

Dataset of Noncovalent Intermolecular Interaction Energy Curves for 24 Small High-Spin Open-Shell Dimers

Katarzyna Madajczyk, Piotr Zuchowski, Filip Brzęk, Łukasz Rajchel, Dariusz Kędziera, Marcin Modrzejewski, Michał Hapka

Version 1 posted 13 January 2021

541

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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

596

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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

528

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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

439

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2

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Physical Chemistry

Working Paper

High Resolution Infrared Spectroscopy of Naphthalene and Cenaphthene Dimers

A.K. Lemmens, Pragya Chopra, Diksha Garg, Amanda Steber, Melanie Schnell, W.J. Buma, Anouk Rijs

Version 1 posted 19 August 2020

271

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Refine Search

43 results in Non-Covalent Interactions in Keywords: Non-Covalent Interactions

PM6-ML: The Synergy of Semiempirical Quantum Chemistry and Machine Learning Transformed into a Practical Computational Method

Locating Guest Molecules inside Metal-Organic Framework Pores with a Multilevel Computational Approach

On the role of charge transfer in many-body non-covalent interactions

Impact of an Ionic Liquid Solution on Horseradish Peroxidase Activity

Representation of Molecular Structures with Persistent Homology Leads to the Discovery of Molecular Groups with Enhanced CO2 Binding

Dataset of Noncovalent Intermolecular Interaction Energy Curves for 24 Small High-Spin Open-Shell Dimers

A linear-scaling method for non-covalent interactions

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

High Resolution Infrared Spectroscopy of Naphthalene and Cenaphthene Dimers

43 results in Keywords: Non-Covalent Interactions