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Physical Chemistry

Working Paper

Effect of the QM Size, Basis Set and Polarisation on QM/MM Energy Decomposition Analysis

Marcos Mandado, Juan J. Nogueira, Gustavo Cardenas, Álvaro Pérez-Barcia

Version 1 posted 21 September 2022

190

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Materials Chemistry

Working Paper

High Stability and Properties of Adsorbed Polycyclic Aromatic Hydrocarbons (PAHs) onto Phosphorene: An atomistic DFT study

Diego Cortés-Arriagada

Version 1 posted 01 September 2021

203

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Theoretical and Computational Chemistry

Working Paper

Benchmarking aspects of ab initio fragment models for accurate excimer potential energy surfaces

Bónis Barcza, Ádám B. Szirmai, John F. Stanton, Attila Tajti, Péter G. Szalay

Version 4 posted 10 May 2023

395

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Theoretical and Computational Chemistry

Working Paper

Systematic Evaluation of Counterpoise Correction in Density Functional Theory

Montgomery Gray, Paige Bowling, John Herbert

Version 1 posted 26 August 2022

307

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Organic Chemistry

Working Paper

Revisiting Van Der Waals Radii: From Comprehensive Structural Analysis to Knowledge-Based Classification of Interatomic Contacts

Ivan Chernyshov, Ivan Ananyev, Evgeny Pidko

Version 1 posted 27 September 2019

471

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Analytical Chemistry

Working Paper

Loading Dependent Structural Model of Polymeric Micelles by Solid-State NMR

Ann-Christin Pöppler, Michael M Lübtow, Jonas Schlauersbach, Johannes Wiest, Lorenz Meinel, Robert Luxenhofer

Version 1 posted 17 July 2019

724

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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

581

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Physical Chemistry

Working Paper

Simplified Tuning of Long-Range Corrected Density Functionals for Use in Symmetry-Adapted Perturbation Theory

Montgomery Gray, John Herbert

Version 1 posted 10 June 2021

280

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Physical Chemistry

Working Paper

Computational Study of the C-H∙∙∙H-C Contacts in Valine-Methane Complexes.

Neetha Mohan, Adrián Varela-Álvarez, Chintalapalle V. Ramana, suman sirimulla

Version 1 posted 15 April 2021

263

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Materials Chemistry

Working Paper

Molecular Nanocomposites with Lanthanide- and Counter-Cation-Mediated Interfacial Electron Transfer between Phthalocyanine and Polyoxovanadate

Irina Werner, Jan Griebel, Albert Masip-Sánchez, Xavier López, Karol Załęski, Piotr Kozłowski, Axel Kahnt, Martin Börner, Ziyan Warneke, Jonas Warneke, Kirill Monakhov

Version 1 posted 21 September 2022

173

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Refine Search

15 results in Intermolecular Interactions in Keywords: Intermolecular Interactions

Effect of the QM Size, Basis Set and Polarisation on QM/MM Energy Decomposition Analysis

High Stability and Properties of Adsorbed Polycyclic Aromatic Hydrocarbons (PAHs) onto Phosphorene: An atomistic DFT study

Benchmarking aspects of ab initio fragment models for accurate excimer potential energy surfaces

Systematic Evaluation of Counterpoise Correction in Density Functional Theory

Revisiting Van Der Waals Radii: From Comprehensive Structural Analysis to Knowledge-Based Classification of Interatomic Contacts

Loading Dependent Structural Model of Polymeric Micelles by Solid-State NMR

A linear-scaling method for non-covalent interactions

Simplified Tuning of Long-Range Corrected Density Functionals for Use in Symmetry-Adapted Perturbation Theory

Computational Study of the C-H∙∙∙H-C Contacts in Valine-Methane Complexes.

Molecular Nanocomposites with Lanthanide- and Counter-Cation-Mediated Interfacial Electron Transfer between Phthalocyanine and Polyoxovanadate

15 results in Keywords: Intermolecular Interactions