Works by Pilmé, Julien

Results: 23

What can tell the quantum chemical topology on carbon–astatine bonds?

Published in:

Molecular Physics, 2016, v. 114, n. 7/8, p. 1326, doi. 10.1080/00268976.2015.1120361

By:

Amaouch, Mohamed;
Montavon, Gilles;
Galland, Nicolas;
Pilmé, Julien

Publication type:

Article

Exploring chemical reactivity through a combined conceptual DFT and ELF topology approach.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 11, p. 1, doi. 10.1007/s00894-024-06144-3

By:

Courbière, Bastien;
Pilmé, Julien

Publication type:

Article

Astatine Facing Janus: Halogen Bonding vs. Charge-Shift Bonding.

Published in:

Molecules, 2021, v. 26, n. 15, p. 4568, doi. 10.3390/molecules26154568

By:

Sarr, Serigne;
Pilmé, Julien;
Montavon, Gilles;
Le Questel, Jean-Yves;
Galland, Nicolas

Publication type:

Article

The Topological Analysis of the ELF x Localization Function: Quantitative Prediction of Hydrogen Bonds in the Guanine–Cytosine Pair.

Published in:

Molecules, 2021, v. 26, n. 11, p. 3336, doi. 10.3390/molecules26113336

By:

Klein, Johanna;
Fleurat-Lessard, Paul;
Pilmé, Julien

Publication type:

Article

Unlocking the C-centered ring-opening of phosphiranium ions for a straightforward entry to functionalized phosphines.

Published in:

Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-53003-z

By:

Ahmad, Mohammad;
Tranchant, Marie-José;
Comesse, Sébastien;
Saffon-Merceron, Nathalie;
Pilmé, Julien;
Lakhdar, Sami;
Chataigner, Isabelle;
Dalla, Vincent;
Taillier, Catherine

Publication type:

Article

Exploring The Sequence of Electron Density Along The Chemical Reactions Between Carbonyl Oxides And Ammonia/Water Using Bond Evolution Theory.

Published in:

ChemPhysChem, 2021, v. 22, n. 17, p. 1792, doi. 10.1002/cphc.202100221

By:

Adjieufack, Abel Idrice;
Bake, Maraf Mbah;
Nguimkeu, Charnel Nguemo;
Pilmé, Julien;
Ndassa, Ibrahim Mbouombouo

Publication type:

Article

Triggering Electron Transfer in Co(I) Dimers: Computational Evidences for a Reversible Disproportionation Mechanism.

Published in:

ChemPhysChem, 2021, v. 22, n. 8, p. 788, doi. 10.1002/cphc.202000965

By:

Guillaumont, Maya;
Fourré, Isabelle;
Pilmé, Julien;
Halbert, Stéphanie;
Gérard, Hélène

Publication type:

Article

On the Interplay between Charge‐Shift Bonding and Halogen Bonding.

Published in:

ChemPhysChem, 2020, v. 21, n. 3, p. 240, doi. 10.1002/cphc.201901023

By:

Sarr, Serigne;
Graton, Jérôme;
Montavon, Gilles;
Pilmé, Julien;
Galland, Nicolas

Publication type:

Article

Using the unusual weak N…CO bond as a solvation probe.

Published in:

Molecular Simulation, 2014, v. 40, n. 1-3, p. 185, doi. 10.1080/08927022.2013.842995

By:

Kozlowski, David;
Pilmé, Julien;
Fleurat-Lessard, Paul

Publication type:

Article

Understanding phase transition in the ZnSiP chalcopyrite, a quantum chemical topology study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 10, p. 1, doi. 10.1007/s00214-017-2159-y

By:

Tahri, Khadra;
Ouahrani, Tarik;
Pilmé, Julien

Publication type:

Article

New insights in chemical reactivity from quantum chemical topology.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 12, p. 840, doi. 10.1002/jcc.26504

By:

Klein, Johanna;
Fleurat‐Lessard, Paul;
Pilmé, Julien

Publication type:

Article

Quantum chemical topology at the spin–orbit configuration interaction level: Application to astatine compounds.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 23, p. 2055, doi. 10.1002/jcc.26373

By:

Gomez Pech, Cecilia;
Haase, Pi A. B.;
Sergentu, Dumitru‐Claudiu;
Borschevsky, Anastasia;
Pilmé, Julien;
Galland, Nicolas;
Maurice, Rémi

Publication type:

Article

Quantum chemical topology from tight augmented core densities.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 17, p. 1616, doi. 10.1002/jcc.26204

By:

Pilmé, Julien

Publication type:

Article

Nine questions on energy decomposition analysis.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 26, p. 2248, doi. 10.1002/jcc.26003

By:

Andrés, Juan;
Ayers, Paul W.;
Boto, Roberto A.;
Carbó‐Dorca, Ramon;
Chermette, Henry;
Cioslowski, Jerzy;
Contreras‐García, Julia;
Cooper, David L.;
Frenking, Gernot;
Gatti, Carlo;
Heidar‐Zadeh, Farnaz;
Joubert, Laurent;
Martín Pendás, Ángel;
Matito, Eduard;
Mayer, István;
Misquitta, Alston J.;
Mo, Yirong;
Pilmé, Julien;
Popelier, Paul L. A.;
Rahm, Martin

Publication type:

Article

The bonding picture in hypervalent XF<sub>3</sub> (X = Cl, Br, I, At) fluorides revisited with quantum chemical topology.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 32, p. 2753, doi. 10.1002/jcc.24905

By:

Amaouch, Mohamed;
Sergentu, Dumitru-Claudiu;
Steinmetz, David;
Maurice, Rémi;
Galland, Nicolas;
Pilmé, Julien

Publication type:

Article

Electron localization function from density components.

Published in:

Journal of Computational Chemistry, 2017, v. 38, n. 4, p. 204, doi. 10.1002/jcc.24672

By:

Pilmé, Julien

Publication type:

Article

Ligand Close Packing, Molecular Compactness, the Methyl Tilt, Molecular Conformations, and a New Model for the Anomeric Effect.

Published in:

Chemistry - A European Journal, 2010, v. 16, n. 12, p. 3663, doi. 10.1002/chem.200902599

By:

Gillespie, Ronald J.;
Robinson, Edward A.;
Pilmé, Julien

Publication type:

Article

Unusual Bond Formation in Aspartic Protease Inhibitors: A Theoretical Study.

Published in:

Chemistry - A European Journal, 2007, v. 13, n. 19, p. 5388, doi. 10.1002/chem.200601250

By:

Pilmé, Julien;
Berthoumieux, Hélène;
Robert, Vincent;
Fleurat-Lessard, Paul

Publication type:

Article

New insights in quantum chemical topology studies using numerical grid-based analyses.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 15, p. 3207, doi. 10.1002/jcc.21903

By:

Kozlowski, David;
Pilmé, Julien

Publication type:

Article

Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic moments.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 9, p. 1440, doi. 10.1002/jcc.20904

By:

Pilmé, Julien;
Piquemal, Jean-Philip

Publication type:

Article

C<sub>5</sub> Pentacle Structures: A Localization‐Delocalization Matrices Approach.

Published in:

ChemistryOpen, 2024, v. 13, n. 9, p. 1, doi. 10.1002/open.202300277

By:

Pilmé, Julien;
Spezia, Riccardo

Publication type:

Article

Topological analyses of time-dependent electronic structures: application to electron-transfers in methionine enkephalin.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 8, p. 1, doi. 10.1007/s00894-014-2368-4

By:

Pilmé, Julien;
Luppi, Eleonora;
Bergès, Jacqueline;
Houée-Lévin, Chantal;
Lande, Aurélien

Publication type:

Article

Promising insights in parallel grid‐based algorithms for quantum chemical topology.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 16, p. 1505, doi. 10.1002/jcc.27105

By:

Chevreau, Hilaire;
Pilmé, Julien

Publication type:

Article