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Theoretical and Computational Chemistry

Working Paper

Simulating the Hydration Structure of Low- and High-Spin [Fe(bpy)3]2+: Long-Range Dispersion and Many-Body Effects

Habiburrahman Zulfikri, Mátyas Pápai, Asmus Ougaard Dohn

Version 1 posted 21 February 2022

153

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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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Nanoscience

Working Paper

A Neural Network Potential with Rigorous Treatment of Long-Range Dispersion

Tu Nguyen Thien Phuc, Nazanin Rezajooei, Erin Johnson, Christopher Rowley

Version 2 posted 29 December 2022

802

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Chemical Engineering and Industrial Chemistry

Working Paper

Chemical Compositions in Modified Salinity Waterflooding of Carbonate Reservoirs -- Experiment

Maxim Yutkin, Clayton J. Radke, Tadeusz Patzek

Version 1 posted 23 April 2021

307

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1

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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

208

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Physical Chemistry

Working Paper

XDM-Corrected Hybrid DFT with Numerical Atomic Orbitals Predicts Molecular Crystal Lattice Energies with Unprecedented Accuracy

Alastair Price, Alberto Otero-de-la-Roza, Erin Johnson

Version 2 posted 01 November 2022

199

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Theoretical and Computational Chemistry

Working Paper

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model

Mohamad Mohebifar, Erin R. Johnson, Christopher Rowley

Version 1 posted 11 September 2017

2,422

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Theoretical and Computational Chemistry

Working Paper

Benchmarking Several van der Waals Dispersion Approaches for the Description of Intermolecular Interactions

Julien Claudot, Won June Kim, Anant Dixit, Hyungjun Kim, Tim Gould, Dario Rocca, Sébastien Lebègue

Version 1 posted 01 February 2018

983

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Organic Chemistry

Working Paper

Impact of Van der Waals interactions on structural and nonlinear optical properties of azobenzene switches

carmelo Naim, Frédéric Castet, Eduard Matito

Version 1 posted 07 June 2021

273

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Materials Science

Working Paper

Exhibitive Nano-to-Micron Scale Sedimentation Dynamics of Colloidal Formulations Through Direct Visualization

Shalmali Bapat, Doris Segets

Version 2 posted 27 May 2020

521

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Refine Search

23 results in Dispersion in Keywords: Dispersion

Simulating the Hydration Structure of Low- and High-Spin [Fe(bpy)3]2+: Long-Range Dispersion and Many-Body Effects

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

A Neural Network Potential with Rigorous Treatment of Long-Range Dispersion

Chemical Compositions in Modified Salinity Waterflooding of Carbonate Reservoirs -- Experiment

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

XDM-Corrected Hybrid DFT with Numerical Atomic Orbitals Predicts Molecular Crystal Lattice Energies with Unprecedented Accuracy

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model

Benchmarking Several van der Waals Dispersion Approaches for the Description of Intermolecular Interactions

Impact of Van der Waals interactions on structural and nonlinear optical properties of azobenzene switches

Exhibitive Nano-to-Micron Scale Sedimentation Dynamics of Colloidal Formulations Through Direct Visualization

23 results in Keywords: Dispersion