Fabien Pascale
Centre National de la Recherche Scientifique, Université de Lorraine, UMR7019, HPC expert, Research Engineer

Phone : +33-(0)3-72-74-56-54
E-mail: Fabien.Pascale@Univ-Lorraine.fr

Biographical sketch
Fabien Pascale received his PhD in Theoretical Chemistry in 2003 from the Paris 6 University, in France and from the Turin University, in Italy. Supervised by Professor Roberto Dovesi and by Professor Philippe D'Arco, he defended a dissertation entitled "Theoretical study of silicate garnets and frequency calculation in solids". Fabien's research interests include, development in the code CRYSTAL (see the CRYSTAL web site), ab initio calculations of physical properties in solids. He has expertise in high performance computing, data analysis and management.

Research areas
CRYSTAL code development, Ab intio calculations, frequency calculation, phonon dispersion, Gibbs energy, Infrared and Raman spectrum simulation, Bulk modulus, Born charge, super-exchange constants in magnetic systems, garnets, perovskite.

Selected publications
  1. Dovesi R, Pascale F, Civalleri B, Doll K, Harrison NM, Bush I, D’Arco P, Noël Y, Rérat M, Carbonnière P, Causà M, Salustro S, Lacivita V, Kirtman B, Ferrari AM, Gentile FS, Baima J, Ferrero M, Demichelis R, De La Pierre M. The CRYSTAL code, 1976–2020 and beyond, a long story. The Journal of Chemical Physics 152 (2020) 1163
  2. Pascale F, Zicovich-Wilson CM, López Gejo F, Civalleri B, Orlando R, Dovesi R. The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code. Journal of Computational Chemistry 25 (2004) 1157
  3. Pascale F, Ugliengo P, Civalleri B, Orlando R, D’Arco P, Dovesi R. Hydrogarnet defect in chabazite and sodalite zeolites: A periodic Hartree–Fock and B3-LYP study. The Journal of Chemical Physics 117 (2002) 1160
  4. Prencipe M, Pascale F, Zicovich-Wilson CM, Saunders VR, Orlando R, Dovesi R. The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation. Physics and Chemistry of Minerals 31 (2004) 1159
  5. Valenzano L, Torres FJ, Doll K, Pascale F, Zicovich-Wilson CM, Dovesi R. Ab Initio Study of the Vibrational Spectrum and Related Properties of Crystalline Compounds; the Case of CaCO3 Calcite. Zeitschrift für Physikalische Chemie 220 (2006) 1147
  6. Rérat M, D’Arco P, Lacivita V, Pascale F, Dovesi R. From anisotropy of dielectric tensors to birefringence: a quantum mechanics approach. Rendiconti Lincei Scienze Fisiche e Naturali 31 (2020) 1162
  7. Carteret C, De La Pierre M, Dossot M, Pascale F, Erba A, Dovesi R. The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation. The Journal of Chemical Physics 138 (2013) 1393
  8. Madsen A, Civalleri B, Pascale F, Dovesi R, Larsen S. Anisotropic displacement parameters for molecular crystals from periodic HF and DFT calculations. Acta Crystallographica Section A Foundations of Crystallography 64 (2008) 1143
  9. Zicovich-Wilson CM, San-Román ML, Camblor MA, Pascale F, Durand-Niconoff JS. Structure, Vibrational Analysis, and Insights into Host−Guest Interactions in As-Synthesized Pure Silica ITQ-12 Zeolite by Periodic B3LYP Calculations. Journal of the American Chemical Society 129 (2007) 1144

Recent publications

Structural and functional characterization of DdrC, a novel DNA damage-induced nucleoid associated protein involved in DNA compaction
Anne-Sophie Banneville; Claire Bouthier de la Tour; Salvatore De Bonis; Cecilia Hognon; Jacques-Philippe Colletier; Jean-Marie Teulon; Aline Le Roy; Jean-Luc Pellequer; Antonio Monari; Francois Dehez; Fabrice Confalonieri; Pascale Servant; Joanna Timmins;
Nucleic Acids Research (2022) 50 (13): 7680-7696
Biochemical and Structural Characterization of Chi-Class Glutathione Transferases: A Snapshot on the Glutathione Transferase Encoded by sll0067 Gene in the Cyanobacterium Synechocystis sp. Strain PCC 6803
Eva Mocchetti; Laura Morette; Guillermo Mulliert; Sandrine Mathiot; Benoit Guillot; Francois Dehez; Franck Chauvat; Corinne Cassier-Chauvat; Celine Brochier-Armanet; Claude Didierjean; Arnaud Hecker;
Biomolecules (2022) 12 (10): 1466
Galvani Offset Potential and Constant-pH Simulations of Membrane Proteins
Olivier Bignucolo; Christophe Chipot; Stephan Kellenberger; Benoit Roux;
The Journal of Physical Chemistry B (2022) 23 (36): 6868-6877


- Renewal of the Laboratoire International Associé CNRS-University of Illinois at Urbana-Champaign on January 2021
- 新的分子动力学讲义 (Dissemination).
- Kudos to Margaret Blazhynska and Emma Goulard Coderc de Lacam on their DrEAM fellowship supporting their training in the Tajkhorshid and Gumbart research groups.


Laboratoire International Associé
Unité mixte de recherche n°7019
Université de Lorraine, B.P. 70239
54506 Vandoeuvre-lès-Nancy Cedex, France
Phone: +33(0)3 72 74 50 75
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