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5 results in Keywords: Electron Localization Function

Physical Chemistry

A Bond Charge Model Ansatz for Intrinsic Bond Energies: Application to C-C Bonds

Rubén Laplaza, Victor Polo, Julia Contreras-García

Version 1 posted 16 October 2019

460

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Theoretical and Computational Chemistry

Localizing Electron Density Errors in Density Functional Theory

Rubén Laplaza, Victor Polo, Julia Contreras-García

Version 1 posted 07 May 2019

576

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Inorganic Chemistry

Counting electrons in electrides

Samuel Weaver, Jack Sundberg, Connor Slamowitz, Rebecca Radomsky, Matthew Lanetti, Lauren McRae, Scott Warren

Version 2 posted 25 October 2023

257

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Theoretical and Computational Chemistry

Combining Extrapolated Electron Localization Functions and Berlin’s Binding Functions for the Prediction of Dissociative Electron Attachment

Charlotte Titeca, Thomas-Christian Jagau, Frank De Proft

Version 2 posted 24 January 2024

146

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Physical Chemistry

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

6,886

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6

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