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ELF: The Electron Localization Function

Angewandte Chemie International Edition, 1997-09, Vol.36 (17), p.1808-1832

1997

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Understanding the [2n+2n] reaction mechanism between a carbenoid intermediate and CO2

Molecular physics, 2016-04, Vol.114 (7-8), p.1374-1391

2016

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Distinguishing between chemical bonding and physical binding using electron localization function (ELF)

Journal of physics. Condensed matter, 2020-07, Vol.32 (31), p.315502

2020

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Maximal probability domains in linear molecules

Journal of computational chemistry, 2005-04, Vol.26 (5), p.455-460

2005

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Realization of either physisorption or chemisorption of 2H-tetraphenylporphyrin on the Cu(111) from density functional theory

Journal of physics. Condensed matter, 2024-06, Vol.36 (23), p.235001

2024

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SrSn3 - eine supraleitende Legierung mit freien Elektronenpaaren

Zeitschrift für anorganische und allgemeine Chemie (1950), 2000-01, Vol.626 (1), p.106-112

2000

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Two-dimensional Nitrogenated Holey Graphene (C2N) monolayer based glucose sensor for diabetes mellitus

Applied surface science, 2022-01, Vol.573, p.151579, Article 151579

2022

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Towards a deeper understanding of the inhibition mechanism of a new 1,2,3-triazole derivative for mild steel corrosion in the hydrochloric acid solution using coupled experimental and theoretical methods

Materials chemistry and physics, 2020-02, Vol.241, p.122420, Article 122420

2020

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Further refinements of next-generation force fields — Nonempirical localization of off-centered points in molecules

Canadian journal of chemistry, 2013-09, Vol.91 (9), p.804-810

2013

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Highs and Lows of Bond Lengths: Is There Any Limit?

Angewandte Chemie International Edition, 2021-07, Vol.60 (31), p.17028-17036

International ed. in English, 2021

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The role of electronic delocalization in transition metal complexes from the electron localization function and the quantum theory of atoms in molecules viewpoints

Coordination chemistry reviews, 2009-03, Vol.253 (5), p.647-665

2009

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Charge Decomposition Analysis of the Electron Localizability Indicator: A Bridge between the Orbital and Direct Space Representation of the Chemical Bond

Chemistry : a European journal, 2007-01, Vol.13 (20), p.5724-5741

2007

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Encapsulation of Mg2 inside a C60 cage forms an electride

Journal of computational chemistry, 2020-06, Vol.41 (17), p.1645-1653

2020

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Proton and Lithium Cations Linked to π‐Electron and σ‐Electron Systems: Are Such Interactions beyond or within the Definition of Hydrogen/Lithium Bond?

Chemphyschem, 2022-10, Vol.23 (20), p.e202200273-n/a

2022

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Bournonite PbCuSbS3: Stereochemically Active Lone-Pair Electrons that Induce Low Thermal Conductivity

Chemphyschem, 2015-10, Vol.16 (15), p.3264-3270

2015

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Charge-Shift Bonding-A Class of Electron-Pair Bonds That Emerges from Valence Bond Theory and Is Supported by the Electron Localization Function Approach

Chemistry : a European journal, 2005-10, Vol.11 (21), p.6358-6371

2005

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Density Functional Study to Investigate the Ability of (ZnS)n (n = 1–12) Clusters Removing Hg0, HgCl, and HgCl2 via Electron Localization Function and Non−Covalent Interactions Analyses

Molecules (Basel, Switzerland), 2023-01, Vol.28 (3), p.1214

2023

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Oxygen adsorption on palladium monolayer as a surface catalyst

Physics letters. A, 2017-09, Vol.381 (36), p.3084-3088

2017

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A Complex Containing Four Magnesium Atoms and Two Mg–Mg Bonds Behaving as an Electride

European journal of inorganic chemistry, 2019-10, Vol.2019 (38), p.4105-4111

2019

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Quantum chemical topology from tight augmented core densities

Journal of computational chemistry, 2020-06, Vol.41 (17), p.1616-1627

Pilmé, Julien

2020

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Deciphering the Molecular Mechanism of Intramolecular Reactions from the Perspective of Bonding Evolution Theory

Physchem, 2022-09, Vol.2 (3), p.207-223

2022

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[2+1] Cycloaddition reaction of α-atlantone with m-CPBA in the light of experimental and MEDT quantum-chemical study

Chemistry of heterocyclic compounds (New York, N.Y. 1965), 2023-03, Vol.59 (3), p.112-117

2023

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The chemical bond in polyphosphides: crystal structures, the electron localization function, and a new view of aromaticity in P4(2-) and P5(-)

Chemistry : a European journal, 2005-10, Vol.11 (20), p.5945-5959

2005

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Two octahedral σ-borane metal (MnI and RuII) complexes containing a tripod κ3N,H,H-ligand: Synthesis, structural characterization, and theoretical topological study of the charge density

Journal of molecular structure, 2020-02, Vol.1201, p.127217, Article 127217

2020

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Assessment of Density Functionals for Computing Thermodynamic Properties of Lanthanide Complexes

Chemphyschem, 2017-10, Vol.18 (19), p.2688-2696

2017

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ELF: The Electron Localization Function

Understanding the [2n+2n] reaction mechanism between a carbenoid intermediate and CO2

Distinguishing between chemical bonding and physical binding using electron localization function (ELF)

Maximal probability domains in linear molecules

Realization of either physisorption or chemisorption of 2H-tetraphenylporphyrin on the Cu(111) from density functional theory

SrSn3 - eine supraleitende Legierung mit freien Elektronenpaaren

Two-dimensional Nitrogenated Holey Graphene (C2N) monolayer based glucose sensor for diabetes mellitus

Towards a deeper understanding of the inhibition mechanism of a new 1,2,3-triazole derivative for mild steel corrosion in the hydrochloric acid solution using coupled experimental and theoretical methods

Further refinements of next-generation force fields — Nonempirical localization of off-centered points in molecules

Highs and Lows of Bond Lengths: Is There Any Limit?

The role of electronic delocalization in transition metal complexes from the electron localization function and the quantum theory of atoms in molecules viewpoints

Charge Decomposition Analysis of the Electron Localizability Indicator: A Bridge between the Orbital and Direct Space Representation of the Chemical Bond

Encapsulation of Mg2 inside a C60 cage forms an electride

Proton and Lithium Cations Linked to π‐Electron and σ‐Electron Systems: Are Such Interactions beyond or within the Definition of Hydrogen/Lithium Bond?

Bournonite PbCuSbS3: Stereochemically Active Lone-Pair Electrons that Induce Low Thermal Conductivity

Charge-Shift Bonding-A Class of Electron-Pair Bonds That Emerges from Valence Bond Theory and Is Supported by the Electron Localization Function Approach

Density Functional Study to Investigate the Ability of (ZnS)n (n = 1–12) Clusters Removing Hg0, HgCl, and HgCl2 via Electron Localization Function and Non−Covalent Interactions Analyses

Oxygen adsorption on palladium monolayer as a surface catalyst

A Complex Containing Four Magnesium Atoms and Two Mg–Mg Bonds Behaving as an Electride

Quantum chemical topology from tight augmented core densities

Deciphering the Molecular Mechanism of Intramolecular Reactions from the Perspective of Bonding Evolution Theory

[2+1] Cycloaddition reaction of α-atlantone with m-CPBA in the light of experimental and MEDT quantum-chemical study

The chemical bond in polyphosphides: crystal structures, the electron localization function, and a new view of aromaticity in P4(2-) and P5(-)

Two octahedral σ-borane metal (MnI and RuII) complexes containing a tripod κ3N,H,H-ligand: Synthesis, structural characterization, and theoretical topological study of the charge density

Assessment of Density Functionals for Computing Thermodynamic Properties of Lanthanide Complexes

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