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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

379

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Theoretical and Computational Chemistry

Working Paper

Non-Covalent Interactions Atlas Benchmark Data Sets 4: σ-Hole Interactions

Kristian Kříž, Jan Řezáč

Version 1 posted 22 February 2022

503

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Theoretical and Computational Chemistry

Working Paper

Non-Covalent Interactions Atlas Benchmark Data Sets 5: London Dispersion in an Extended Chemical Space

Jan Řezáč

Version 1 posted 12 January 2022

545

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Analytical Chemistry

Working Paper

Temperature-Dependent Left- and Right-Twisted Conformational Changes in 1:1 Host-Guest Systems: Theoretical Modeling and Chiroptical Simulations

Nozomu Suzuki, Daisuke Taura, Yusuke Furuta, Yudai Ono, Senri Miyagi, Ryota Kameda, Takeharu Haino

Version 3 posted 15 July 2024

502

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Catalysis

Working Paper

Tunable aziridinium ylide reactivity: non-covalent interactions enable divergent product outcomes

Kate Nicastri, Soren Zappia, Jared Pratt, Julia Duncan, Ilia Guzei, Isra Fernandez, Jennifer Schomaker

Version 1 posted 26 November 2021

464

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Theoretical and Computational Chemistry

Working Paper

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction Scheme

Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Hagen Neugebauer, Sebastian Spicher, Christoph Bannwarth, Stefan Grimme

Version 2 posted 25 January 2019

3,738

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3

Citations

Inorganic Chemistry

Working Paper

Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis

Helena W. Qi, Heather Kulik

Version 1 posted 21 January 2019

726

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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

913

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Physical Chemistry

Working Paper

Transcending Lifshitz Theory: Reliable Prediction of Adhesion Forces between Hydrocarbon Surfaces in Condensed Phases using Molecular Contact Thermodynamics

Oscar Siles-Brugge, Christopher Hunter, Graham Leggett

Version 2 posted 10 April 2024

264

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Polymer Science

Working Paper

Dynamic Implications of Non-Covalent Interactions in Amphiphilic Single-Chain Polymer Nanoparticles

Peter Dykeman-Bermingham, Laura-Roxana Stingaciu, Changwoo Do, Abigail Knight

Version 1 posted 26 April 2024

235

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Refine Search

51 results in Non-covalent interactions in Keywords: Non-covalent interactions

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

Non-Covalent Interactions Atlas Benchmark Data Sets 4: σ-Hole Interactions

Non-Covalent Interactions Atlas Benchmark Data Sets 5: London Dispersion in an Extended Chemical Space

Temperature-Dependent Left- and Right-Twisted Conformational Changes in 1:1 Host-Guest Systems: Theoretical Modeling and Chiroptical Simulations

Tunable aziridinium ylide reactivity: non-covalent interactions enable divergent product outcomes

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction Scheme

Evaluating Unexpectedly Short Non-covalent Distances in X-ray Crystal Structures of Proteins with Electronic Structure Analysis

Impact of an Ionic Liquid Solution on Horseradish Peroxidase Activity

Transcending Lifshitz Theory: Reliable Prediction of Adhesion Forces between Hydrocarbon Surfaces in Condensed Phases using Molecular Contact Thermodynamics

Dynamic Implications of Non-Covalent Interactions in Amphiphilic Single-Chain Polymer Nanoparticles

51 results in Keywords: Non-covalent interactions