Search Results - "Pilme, Julien"

Quantum chemical topology from tight augmented core densities by Pilmé, Julien

“…Based on parametrized tight Gaussian functions, an efficient and robust methodology designed to restore the effective core potentials electron densities and…”
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Electron localization function from density components by Pilmé, Julien

“…This work addresses the decomposition of the Electron Localization Function (ELF) into partial density contributions using an appealing split of kinetic energy…”
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Exploring the Reactivity of Donor–Acceptor Systems through a Combined Conceptual and Constrained DFT Approach by Klein, Johanna, Pilmé, Julien

“…In the context of the conceptual density functional theory (cDFT) and based on the computational efficiency of the constrained DFT (CDFT), we demonstrate that…”
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Promising insights in parallel grid‐based algorithms for quantum chemical topology by Chevreau, Hilaire, Pilmé, Julien

“…Some straightforward improvements designed to make grid‐based quantum chemical topology more efficient and faster are presented. The strategy focuses on both…”
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Structure Sensitivity, Magnetization, and Topological Analysis in DFT Models of Ni Nanoparticles and Surfaces Functionalized by Adsorbed Trimethylphosphine by Godoy-Gutierrez, Sebastian, Ropp, Anthony, Azouzi, Karim, Pilmé, Julien, Carenco, Sophie, Loffreda, David

“…Functionalizing nickel nanoparticles with ligands, such as phosphines, can enhance their catalytic performance. However, the ligand effects are poorly known at…”
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New insights in quantum chemical topology studies using numerical grid-based analyses by Kozlowski, David, Pilmé, Julien

“…New insights in Quantum Chemical Topology of one‐electron density functions have been proposed here by using a recent grid‐based algorithm (Tang et al., J Phys…”
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New insights in chemical reactivity from quantum chemical topology by Klein, Johanna, Fleurat‐Lessard, Paul, Pilmé, Julien

“…Based on the quantum chemical topology of the modified electron localization function ELFx, an efficient and robust mechanistic methodology designed to…”
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The Topological Analysis of the ELFx Localization Function: Quantitative Prediction of Hydrogen Bonds in the Guanine–Cytosine Pair by Klein, Johanna, Fleurat-Lessard, Paul, Pilmé, Julien

“…In this contribution, we recall and test a new methodology designed to identify the favorable reaction pathway between two reactants. Applied to the formation…”
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QTAIM Analysis in the Context of Quasirelativistic Quantum Calculations by Pilmé, Julien, Renault, Eric, Bassal, Fadel, Amaouch, Mohamed, Montavon, Gilles, Galland, Nicolas

“…Computational chemistry currently lacks ad hoc tools for probing the nature of chemical bonds in heavy and superheavy-atom systems where the consideration of…”
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Unlocking the C-centered ring-opening of phosphiranium ions for a straightforward entry to functionalized phosphines by Ahmad, Mohammad, Tranchant, Marie-José, Comesse, Sébastien, Saffon-Merceron, Nathalie, Pilmé, Julien, Lakhdar, Sami, Chataigner, Isabelle, Dalla, Vincent, Taillier, Catherine

“…Phosphorus chemistry occupies a pivotal position in contemporary organic chemistry but significant synthetic challenges still endure. In this report, a class…”
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On the Interplay between Charge‐Shift Bonding and Halogen Bonding by Sarr, Serigne, Graton, Jérôme, Montavon, Gilles, Pilmé, Julien, Galland, Nicolas

“…The nature of halogen‐bond interactions has been analysed from the perspective of the astatine element, which is potentially the strongest halogen‐bond donor…”
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Astatine Facing Janus: Halogen Bonding vs. Charge-Shift Bonding by Sarr, Serigne, Pilmé, Julien, Montavon, Gilles, Le Questel, Jean-Yves, Galland, Nicolas

“…The nature of halogen-bond interactions was scrutinized from the perspective of astatine, potentially the strongest halogen-bond donor atom. In addition to its…”
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Quantum Chemical Topology of the Electron Localization Function in the Field of Attosecond Electron Dynamics by Parise, Angela, Alvarez-Ibarra, Aurelio, Wu, Xiaojing, Zhao, Xiaodong, Pilmé, Julien, de la Lande, Aurélien

“…We report original analyses of attosecond electron dynamics of molecules subject to collisions by high energy charged particles based on Real-Time…”
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Introducing the ELF Topological Analysis in the Field of Quasirelativistic Quantum Calculations by Pilmé, Julien, Renault, Eric, Ayed, Tahra, Montavon, Gilles, Galland, Nicolas

“…We present an original formulation of the electron localization function (ELF) in the field of relativistic two-component DFT calculations. Using I2 and At2…”
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Understanding phase transition in the ZnSiP2 chalcopyrite, a quantum chemical topology study by Tahri, Khadra, Ouahrani, Tarik, Pilmé, Julien

“…Understanding the behavior of the matter under pressure is crucial for the development of novel polymorph of the chalcopyrite compound. Herein, we study the…”
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Exploring The Sequence of Electron Density Along The Chemical Reactions Between Carbonyl Oxides And Ammonia/Water Using Bond Evolution Theory by Adjieufack, Abel Idrice, Bake, Maraf Mbah, Nguimkeu, Charnel Nguemo, Pilmé, Julien, Ndassa, Ibrahim Mbouombouo

“…The molecular mechanism of the reactions between four carbonyl oxides and ammonia/water are investigated using the M06‐2X functional together with…”
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Triggering Electron Transfer in Co(I) Dimers: Computational Evidences for a Reversible Disproportionation Mechanism by Guillaumont, Maya, Fourré, Isabelle, Pilmé, Julien, Halbert, Stéphanie, Gérard, Hélène

“…An inner‐sphere disproportionation mechanism of the Co(I) precursor CoCl(PPh3)3 is described through a Density Functional Theory study. The essential role of…”
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Quantum chemical topology at the spin–orbit configuration interaction level: Application to astatine compounds by Gomez Pech, Cecilia, Haase, Pi A. B., Sergentu, Dumitru‐Claudiu, Borschevsky, Anastasia, Pilmé, Julien, Galland, Nicolas, Maurice, Rémi

“…We report a methodology that allows the investigation of the consequences of the spin–orbit coupling by means of the QTAIM and ELF topological analyses…”
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211At-labeled agents for alpha-immunotherapy: On the in vivo stability of astatine-agent bonds by Ayed, Tahra, Pilmé, Julien, Tézé, David, Bassal, Fadel, Barbet, Jacques, Chérel, Michel, Champion, Julie, Maurice, Rémi, Montavon, Gilles, Galland, Nicolas

“…The application of 211At to targeted cancer therapy is currently hindered by the rapid deastatination that occurs in vivo. As the deastatination mechanism is…”
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The bonding picture in hypervalent XF3 (X = Cl, Br, I, At) fluorides revisited with quantum chemical topology by Amaouch, Mohamed, Sergentu, Dumitru‐Claudiu, Steinmetz, David, Maurice, Rémi, Galland, Nicolas, Pilmé, Julien

“…Hypervalent XF3 (X = Cl, Br, I, At) fluorides exhibit T‐shaped C2V equilibrium structures with the heavier of them, AtF3, also revealing an almost isoenergetic…”
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