Liste des publications de l'équipe THEOCHEM Publications list of the THEOCHEM team 127

Physicochimie théorique

Publications déposées dans l'archive ouverte HAL Publications deposited in the HAL open archive

Année Year

Auteur Author

Mot-clé Keyword

Trier par Sort by

Réinitialiser Reset

« ‹ 1 2 3 4 5 › » Page 2 sur 7

Neural Network Approach for Predicting Infrared Spectra from 3D Molecular Structure

Saleh Abdul Al, Abdul-Rahman Allouche

Chemical Physics Letters , vol. 856 , p. 141603 (2024)

HAL DOI BibTeX
Orbital magnetism through inverse Faraday effect in metal clusters

Deru Lian, Yanji Yang, Giovanni Manfredi, Paul-Antoine Hervieux, Rajarshi Sinha-Roy

Nanophotonics (2024)

HAL DOI BibTeX
Insights into the C-Cl Bond Breaking in Epichlorohydrin Induced by Low Energy (<10 eV) Electrons

Hassan Abdoul-Carime, Louisa Castel, Franck Rabilloud

Molecules , vol. 29 , p. 6051 (2024)

HAL DOI BibTeX
Visualizing screening in noble-metal clusters: static vs. dynamic

Rajarshi Sinha-Roy, Pablo García-González, Xóchitl López-Lozano, H.C. Weissker

Physical Chemistry Chemical Physics , vol. 25 , p. 2075-2083 (2023)

HAL DOI BibTeX
Conformational preferences of the flexible galactofuranose sugar in gas-phase

Oznur Yeni, Abdul-Rahman Allouche, Laurent Legentil, Vincent Ferrières, Isabelle Compagnon

Physical Chemistry Chemical Physics , vol. 25 , p. 20373-20380 (2023)

HAL DOI BibTeX
Effects of an external electric field on the electronic properties and optical excitations of germanane and silicane monolayers

F Zaabar, F Mahrouche, S Mahtout, Franck Rabilloud, K Rezouali

Journal of Physics: Condensed Matter , vol. 35 , p. 175502 (2023)

HAL DOI BibTeX
Liquid Water: When Hyperpolarizability Fluctuations Boost and Reshape the Second Harmonic Scattering Intensities

Guillaume Le Breton, Oriane Bonhomme, Emmanuel Benichou, Claire Loison

Journal of Physical Chemistry Letters , vol. 14 , p. 4158-4163 (2023)

HAL DOI BibTeX
Inviting C5-Trifluoromethylated Pseudoprolines into Collagen Mimetic Peptides

Anaïs Terrien, Keyvan Rahgoshay, Emelyne Renaglia, Nathalie Lensen, Yves Jacquot, Rodrigue Marquant, Thierry Brigaud, Claire Loison, Gregory Chaume, E Miclet

Biomacromolecules , vol. 24 , p. 1555-1562 (2023)

HAL DOI BibTeX
Size Effect in Correlation-Driven Charge Migration in Correlation Bands of Alkyne Chains

Enguerran Belles, Franck Rabilloud, Alexander Kuleff, V. Despré

Journal of Physical Chemistry A , vol. 128 , p. 163-169 (2023)

HAL DOI BibTeX
Experimental and Theoretical Investigations of the Fragmentation of Ethylenediamine Induced by Low-Energy (<10 eV) Electrons

Hassan Abdoul-Carime, Elena Lys, Jeanne Gipouloux, Franck Rabilloud

Molecules , vol. 29 , p. 191 (2023)

HAL DOI BibTeX
How Accurately Can DFT Describe Non-valence Anions?

Guillaume Thiam, Franck Rabilloud

Journal of Chemical Theory and Computation , vol. 19 , p. 2842-2849 (2023)

HAL DOI BibTeX
Observation of Nuclear Wave-Packet Interference in Ultrafast Interatomic Energy Transfer

Meng Han, Jacqueline Fedyk, Jia-Bao Ji, V. Despré, Alexander Kuleff, Hans Jakob Wörner

Physical Review Letters , vol. 130 , p. 253202 (2023)

HAL DOI BibTeX
Phosphorus, cobalt‐phosphorus, and nickel‐phosphorus clusters: Growth behavior, electronic, and magnetic properties

M. Roumili, S. Mahtout, K. Baddari, M. Lasmi, Franck Rabilloud

International Journal of Quantum Chemistry , vol. 123 , p. e27189 (2023)

HAL DOI BibTeX
Neural Network Approach for a Rapid Prediction of Metal-Supported Borophene Properties

Pierre Mignon, Abdul-Rahman Allouche, Neil Richard Innis, Colin Bousige

Journal of the American Chemical Society , vol. 145 , p. 27857-27866 (2023)

HAL DOI BibTeX
First hyperpolarizability of water in bulk liquid phase: long-range electrostatic effects included via the second hyperpolarizability

Guillaume Le Breton, Oriane Bonhomme, Emmanuel Benichou, Claire Loison

Physical Chemistry Chemical Physics , vol. 24 , p. 19463 - 19472 (2022)

HAL DOI BibTeX
Chemistry in Acetonitrile–Water Films Induced by Slow (<15 eV) Electrons: Application to the Earth and Space Chemistry

Hassan Abdoul-Carime, Guillaume Thiam, Franck Rabilloud, Florence Charlieux, Janina Kopyra

ACS Earth and Space Chemistry , vol. 6 , p. 1126-1132 (2022)

HAL DOI BibTeX
Visualizing the transiently populated closed-state of human HSP90 ATP binding domain

Faustine Henot, Elisa Rioual, Adrien Favier, Pavel Macek, Elodie Crublet, Pierre Josso, Bernhard Brutscher, Matthias Frech, Pierre Gans, Claire Loison et al.

Nature Communications , vol. 13 , p. 7601 (2022)

HAL DOI BibTeX
Tight Binding and Density Functional Theory of Tailoring Electronic Properties in Al1−xInxN/AlN/GaN High Electron Mobility Transistors (HEMTs)

Meziani Abdelhakim, Abdul-Rahman Allouche, Telia Azzedine, Hilmi Unlu

, vol. 144 , p. 669-707 (2022)

HAL DOI BibTeX
Coordination of Ethylamine on Small Silver Clusters: Structural and Topological (ELF, QTAIM) Analyses

Corinne Lacaze-Dufaure, Yann Bulteau, Nathalie Tarrat, David Loffreda, Pierre Fau, Katia Fajerwerg, Myrtil L Kahn, Franck Rabilloud, Christine Lepetit

Inorganic Chemistry , vol. 61 , p. 7274–7285 (2022)

HAL DOI BibTeX
O -Acetylated sugars in the gas phase: stability, migration, positional isomers and conformation

Oznur Yeni, Amira Mounya Gharbi, Stéphane Chambert, Jean Rouillon, Abdul-Rahman Allouche, Baptiste Schindler, Isabelle Compagnon

Physical Chemistry Chemical Physics , vol. 24 , p. 1016-1022 (2022)

HAL DOI BibTeX

Scroll To Top