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Theoretical and Computational Chemistry

Working Paper

mwfn: A Strict, Concise and Extensible Format for Electronic Wavefunction Storage and Exchange

Tian Lu, Qinxue Chen

Version 6 posted 18 July 2022

2,863

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Two Simple and Reliable Metrics of Molecular Planarity: Molecular Planarity Parameter (MPP) and Span of Deviation from Plane (SDP)

Tian Lu

Version 1 posted 08 June 2021

672

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Theoretical and Computational Chemistry

Working Paper

van der Waals Potential: An Important Complement to Molecular Electrostatic Potential in Studying Intermolecular Interactions

Tian Lu, Qinxue Chen

Version 2 posted 13 May 2020

1,518

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Theoretical and Computational Chemistry

Working Paper

Ultrastrong Regulation Effect of Electric Field on Cyclo[18]carbon: Phenomenon and Essence

Tian Lu, Qinxue Chen

Version 2 posted 28 September 2020

1,075

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Theoretical and Computational Chemistry

Working Paper

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

2,293

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1

Citations

Theoretical and Computational Chemistry

Working Paper

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

1,074

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2

Citations

Physical Chemistry

Working Paper

A Thorough Theoretical Exploration of Intriguing Characteristics of Cyclo[18]carbon: Geometry, Bonding Nature, Aromaticity, Weak Interaction, Reactivity, Excited States, Vibrations, Molecular Dynamics and Various Molecular Properties

Tian Lu, Qinxue Chen, Zeyu Liu

Version 2 posted 23 December 2019

7,101

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6

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Materials Science

Working Paper

Phosphorene–Fullerene Nanostructures: A First-Principles Study

Diego Cortes-Arriagada, Daniela E. Ortega

Version 2 posted 28 April 2021

458

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Theoretical and Computational Chemistry

Working Paper

A simple, efficient and universal energy decomposition analysis method based on dispersion-corrected density functional theory

Tian Lu, Qinxue Chen

Version 1 posted 27 June 2023

1,423

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9 results in MULTIWFN in Keywords: MULTIWFN

mwfn: A Strict, Concise and Extensible Format for Electronic Wavefunction Storage and Exchange

Two Simple and Reliable Metrics of Molecular Planarity: Molecular Planarity Parameter (MPP) and Span of Deviation from Plane (SDP)

van der Waals Potential: An Important Complement to Molecular Electrostatic Potential in Studying Intermolecular Interactions

Ultrastrong Regulation Effect of Electric Field on Cyclo[18]carbon: Phenomenon and Essence

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

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

A Thorough Theoretical Exploration of Intriguing Characteristics of Cyclo[18]carbon: Geometry, Bonding Nature, Aromaticity, Weak Interaction, Reactivity, Excited States, Vibrations, Molecular Dynamics and Various Molecular Properties

Phosphorene–Fullerene Nanostructures: A First-Principles Study

A simple, efficient and universal energy decomposition analysis method based on dispersion-corrected density functional theory

9 results in Keywords: MULTIWFN