Publications ( 67 )

Non long‐range corrected density functionals incorrectly describe the intensity of the C-H stretching band in polycyclic aromatic hydrocarbons

Hugo Geindre, Abdul-Rahman Allouche, Daniel Peláez

Journal of Computational Chemistry (2021)

Growth behavior and electronic and optical properties of IrGen (n = 1–20) clusters

Mustafa Lasmi, Sofiane Mahtout, Franck Rabilloud

Journal of Nanoparticle Research, vol. 23, p26 (2021)

Energy-Selective Decomposition of Organometallic Compounds by Slow Electrons: The Case of Chloro(dimethyl sulfide)gold(I)

Janina Kopyra, Franck Rabilloud, Paulina Wierzbicka, Hassan Abdoul-Carime

Journal of Physical Chemistry A, vol. 125, p966-972 (2021)

Experimental and Theoretical Studies of Dissociative Electron Attachment to Metabolites Oxaloacetic and Citric Acids

Janina Kopyra, Paulina Wierzbicka, Adrian Tulwin, Guillaume Thiam, Ilko Bald, Franck Rabilloud, Hassan Abdoul-Carime

International Journal of Molecular Sciences, vol. 22, p7676 (2021)

First hyperpolarizability of water at the air–vapor interface: a QM/MM study questions standard experimental approximations

Guillaume Le Breton, Oriane Bonhomme, P.F. Brevet, Emmanuel Benichou, Claire Loison

Physical Chemistry Chemical Physics, vol. 23, p24932-24941 (2021)

Multi-Basis-Set (TD-)DFT Methods for Predicting Electron Attachment Energies

Guillaume Thiam, Franck Rabilloud

Journal of Physical Chemistry Letters, vol. 12, p9995-10001 (2021)

Adsorption of Pharmaceuticals onto Smectite Clay Minerals: A Combined Experimental and Theoretical Study

Gwenaëlle Corbin, Emmanuelle Vulliet, Bruno Lanson, Albert Rimola, Pierre Mignon

Minerals, vol. 11, p62 (2021)

Covalent anchoring of atomically precise glutathione-protected gold nanoclusters on graphene oxide nanosheets

Franck Bertorelle, Srestha Basu, Hussein Fakhouri, Martina Perić Bakulić, Pierre Mignon, I. Russier-Antoine, P.F. Brevet, Sabu Thomas, Nandakumar Kalarikkal, Rodolphe Antoine

Nano Express, vol. 1, p030005 (2020)

Cobalt(II), Nickel(II) and Zinc(II) complexes based on DHA: Synthesis, X-ray crystal structure, antibacterial activity and DFT computational studies

Amel Marir, Toma Nardjes Mouas, Barkahem Anak, Erwann Jeanneau, Amel Djedouani, Louisa Aribi-Zouioueche, Franck Rabilloud

Journal of Molecular Structure, vol. 1217, p128353 (2020)

Formamide Dehydration and Condensation on Acidic Montmorillonite: Mechanistic Insights from Ab-Initio Periodic Simulations

Stefano Pantaleone, Albert Rimola, Javier Navarro-Ruiz, Pierre Mignon, Mariona Sodupe, Piero Ugliengo, Nadia Balucani

, vol. 12255, p502-512 (2020)

Decomposition of Bis(acetylacetonate)zinc(II) by Slow Electrons

Janina Kopyra, Franck Rabilloud, Hassan Abdoul-Carime

Inorganic Chemistry, vol. 59, p12788-12792 (2020)

Blue Highly Fluorescent Boranil Derived From Anil Ligand: Synthesis, Characterization, Experimental and Theoretical Evaluation of Solvent Effect on Structures and Photophysical Properties

Soumaya Agren, Marwa Chaabene, Abdul-Rahman Allouche, Rafik Ben Chaâbane, Mohamed Lahcinie, Mohamed Hassen V Baouab

Applied Organometallic Chemistry, vol. 34, pe5764 (2020)

Ab-initio study of the ground and low-lying excited states including the spin-orbit effect of RbBa molecule and laser cooling feasibility

Hela Ladjimi, Wissem Zrafi, Abdul-Rahman Allouche, Hamid Berriche

Journal of Quantitative Spectroscopy and Radiative Transfer, vol. 252, p107069 (2020)

The effect of palladium and platinum doping on the structure, stability and optical properties of germanium clusters: DFT study of PdGen and PtGen (n = 1–20) clusters

Mustapha Lasmi, Sofiane Mahtout, Franck Rabilloud

Computational and Theoretical Chemistry, vol. 1181, p112830 (2020)

Molecular modeling of aqueous electrolytes at interfaces: Effects of long-range dispersion forces and of ionic charge rescaling

Guillaume Le Breton, Laurent Joly

Journal of Chemical Physics, vol. 152, p241102 (2020)

Host-guest complexation studies of NO3, NO2, CO2, and N2 gas with the calix[4]arene molecule

Bouzid Gassoumi, Houcine Ghalla, Rafik Ben Chaâbane

Journal of Molecular Modeling, vol. 26 (2020)

Adsorption of nucleotides on clay surfaces: Effects of mineral composition, pH and solution salts

Pierre Mignon, Gwenaëlle Corbin, Sébastien Le Crom, Virginie Marry, Jihua Hao, Isabelle Daniel

Applied Clay Science, vol. 190, p105544 (2020)

Combined Experimental and Theoretical Studies on Electron Transfer in Potassium Collisions with CCl 4

K. Regeta, V. Kondrashov, T. Cunha, M. Mendes, A. Lozano, P. Pereira, G. Garcia, A. Moutinho, Marie-Christine Bacchus-Montabonel, P. Limão-Vieira

Journal of Physical Chemistry A, vol. 124, p3220-3227 (2020)

Combining Quantum Mechanics and Machine-Learning Calculations for Anharmonic Corrections to Vibrational Frequencies

Julien Lam, Saleh Abdul-Al, Abdul-Rahman Allouche

Journal of Chemical Theory and Computation, vol. 16, p1681-1689 (2020)