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Neural Network Approach for Predicting Infrared Spectra from 3D Molecular Structure
Neural Network Approach for Predicting Infrared Spectra from 3D Molecular Structure
Saleh Abdul Al, Abdul-Rahman Allouche
Chemical Physics Letters, vol. 856, p141603 (2024)
Production of Nitrogen Dioxide, NO2 – , Anion from Dissociative Electron Attachment to Nitromethane below 1 eV and Its Temperature Dependence: Direct vs Dipole Bound Mediated Processes
Production of Nitrogen Dioxide, NO2 – , Anion from Dissociative Electron Attachment to Nitromethane below 1 eV and Its Temperature Dependence: Direct vs Dipole Bound Mediated Processes
Hassan Abdoul-Carime, Guillaume Thiam, Franck Rabilloud
Journal of Physical Chemistry Letters, vol. 15, p10329-10333 (2024)
Orbital magnetism through inverse Faraday effect in metal clusters
Orbital magnetism through inverse Faraday effect in metal clusters
Deru Lian, Yanji Yang, Giovanni Manfredi, Paul-Antoine Hervieux, Rajarshi Sinha-Roy
Nanophotonics (2024)
Low Energy (<10 eV) Electron Collision with Benzonitrile‐CCl4 Admixture: A Combined Theoretical and Experimental Study
Low Energy (<10 eV) Electron Collision with Benzonitrile‐CCl4 Admixture: A Combined Theoretical and Experimental Study
Hassan Abdoul-Carime, Guillaume Thiam, Franck Rabilloud
ChemPhysChem, vol. 25, pe202400287 (2024)
Theoretical study of the Ca + − He ionic system with spin–orbit coupling
Theoretical study of the Ca + − He ionic system with spin–orbit coupling
L Yandjah, O Smida, K Alioua, Abdul-Rahman Allouche, N Lamoudi, M Bouazza
Physica Scripta, vol. 99, p035410 (2024)
Novel Approach for Predicting Vertical Electron Attachment Energies in Bulk-Solvated Molecules
Novel Approach for Predicting Vertical Electron Attachment Energies in Bulk-Solvated Molecules
Matheus Kiataki, Márcio Varella, Kaline Coutinho, Franck Rabilloud
Journal of Chemical Theory and Computation, vol. 20, p4893–4900 (2024)
Experimental and Theoretical Investigations of the Fragmentation of Ethylenediamine Induced by Low-Energy (<10 eV) Electrons
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, p191 (2023)
Size Effect in Correlation-Driven Charge Migration in Correlation Bands of Alkyne Chains
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, p163-169 (2023)
Observation of Nuclear Wave-Packet Interference in Ultrafast Interatomic Energy Transfer
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, p253202 (2023)
How Accurately Can DFT Describe Non-valence Anions?
How Accurately Can DFT Describe Non-valence Anions?
Guillaume Thiam, Franck Rabilloud
Journal of Chemical Theory and Computation, vol. 19, p2842-2849 (2023)
Effects of an external electric field on the electronic properties and optical excitations of germanane and silicane monolayers
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, p175502 (2023)
Conformational preferences of the flexible galactofuranose sugar in gas-phase
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, p20373-20380 (2023)
Inviting C5-Trifluoromethylated Pseudoprolines into Collagen Mimetic Peptides
Inviting C5-Trifluoromethylated Pseudoprolines into Collagen Mimetic Peptides
Anaïs Terrien, Keyvan Rahgoshay, Emelyne Renaglia, Nathalie Lensen, Yves Jacquot, Rodrigue Marquant, Thierry Brigaud, Claire Loison, Grégory Chaume, E Miclet
Biomacromolecules, vol. 24, p1555-1562 (2023)
Neural Network Approach for a Rapid Prediction of Metal-Supported Borophene Properties
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, p27857-27866 (2023)
Tight Binding and Density Functional Theory of Tailoring Electronic Properties in Al1−xInxN/AlN/GaN High Electron Mobility Transistors (HEMTs)
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, p669-707 (2022)
Chemistry in Acetonitrile–Water Films Induced by Slow (<15 eV) Electrons: Application to the Earth and Space Chemistry
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, p1126-1132 (2022)
Visualizing the transiently populated closed-state of human HSP90 ATP binding domain
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, Jérôme Boisbouvier
Nature Communications, vol. 13, p7601 (2022)
Coordination of Ethylamine on Small Silver Clusters: Structural and Topological (ELF, QTAIM) Analyses
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, p7274–7285 (2022)
O -Acetylated sugars in the gas phase: stability, migration, positional isomers and conformation
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, p1016-1022 (2022)
O -Acetylated sugars in the gas phase: stability, migration, positional isomers and conformation
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 (2022)

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