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6 results in Keywords: van der waals interaction

Theoretical and Computational Chemistry

A simple fragment-based method for van der Waals corrections over density functional theory

Prasanta Bandyopadhyay, Priya Priya, Mainak Sadhukhan

Version 1 posted 08 December 2021

245

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Theoretical and Computational Chemistry

Modeling coarse-grained van der Waals interactions using dipole-coupled anisotropic quantum Drude oscillators

Prasanta Bandyopadhyay, Mainak Sadhukhan

Version 1 posted 02 August 2022

189

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Theoretical and Computational Chemistry

Complex ligand adsorption on 3D atomic surfaces of synthesized nanoparticles investigated by machine-learning accelerated ab initio calculation

Dohun Kang, Sungin Kim, Junyoung Heo, Dongjun Kim, Hyeonhu Bae, Sungsu Kang, Sangdeok Shim, Hoonkyung Lee, Jungwon Park

Version 1 posted 28 September 2022

136

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Theoretical and Computational Chemistry

Independent gradient model based on Hirshfeld partition (IGMH): A new method for visual study of interactions in chemical systems

Tian Lu, Qinxue Chen

Version 2 posted 06 December 2021

2,715

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1

Citations

Inorganic Chemistry

Three-dimensional van der Waals Open Frameworks

Shun Tokuda, Shuhei Furukawa

Version 1 posted 27 December 2023

954

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Theoretical and Computational Chemistry

Interaction Region Indicator (IRI): A Very Simple Real Space Function Clearly Revealing Both Chemical Bonds and Weak Interactions

Tian Lu, qinxue chen

Version 1 posted 18 January 2021

1,264

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2

Citations