Fabien PASCALE

Présentation

Publications

Article dans une revue (66)

Unified gas radiation model over the entire temperature range based on WSGG Fatmir Asllanaj,Sylvain Contassot-Vivier,Fabien Pascale,Roberta J.C. da Fonseca,Guilherme C Fragaet al. International Journal of Heat and Mass Transfer, In press, 241, pp.126713. ⟨10.1016/j.ijheatmasstransfer.2025.126713⟩ Article dans une revue hal-04912190v1
Exploring the Structural Diversity in a Series of Caffeine:Gallic Acid 1:1 Cocrystals with Different Ratios of Solvent and Water: Insight into Intermolecular Interactions in Crystal Packings Dania Mellah,Bertrand Fournier,Béatrice Nicolaï,Nicolas Guiblin,Fabien Pascaleet al. Crystal Growth & Design, 2025, 25 (2), pp.376-391. ⟨10.1021/acs.cgd.4c01402⟩ Article dans une revue hal-04862441v1
Baddeleyite containing ordered srilankite (ZrTi2O6) from Eppawala, Sri Lanka Lutz Nasdala,Gerald Giester,Chutimun Chanmuang N.,Christoph Hauzenberger,Fabien Pascaleet al. Lithos, 2025, 516-517, pp.108230. ⟨10.1016/j.lithos.2025.108230⟩ Article dans une revue hal-05306064v1
On the role of the exact Hartree–Fock exchange in determining the Jahn–Teller energy splitting and electronic band gap in the KBF3 (B=Sc, Ti, Fe, Co, Cr and Cu) perovskites. A quantum mechanical investigation Fabien Pascale,Mariachiara Pastore,Klaus Doll,Roberto Dovesi Chemical Physics Letters, 2024, 836, pp.141053. ⟨10.1016/j.cplett.2023.141053⟩ Article dans une revue hal-04445970v1
Jahn‐Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF3 as a model system Fabien Pascale,Philippe d'Arco,Sebastien Lebègue,Roberto Dovesi Journal of Computational Chemistry, 2024, 45 (14), pp.1067-1077. ⟨10.1002/jcc.27306⟩ Article dans une revue hal-04445988v1
t2gd orbital ordering patterns in KBF3 (B = Sc, Ti, Fe, Co) perovskites Fabien Pascale,Philippe d'Arco,Sami Mustapha,Roberto Dovesi Journal of Computational Chemistry, 2024, 45 (24), pp.2048-2058. ⟨10.1002/jcc.27391⟩ Article dans une revue hal-04769611v1
The energies and charge and spin distributions in the low-lying levels of singlet and triplet N2V defects in diamond from direct variational calculations of the excited states William Mackrodt,Alexander Platonenko,Fabien Pascale,Roberto Dovesi The Journal of Chemical Physics, 2024, 160 (3), ⟨10.1063/5.0178893⟩ Article dans une revue hal-04445977v1
The d Orbital Multi Pattern Occupancy in a Partially Filled d Shell: The KFeF3 Perovskite as a Test Case Fabien Pascale,Sami Mustapha,Philippe d'Arco,Roberto Dovesi Materials, 2023, 16 (4), pp.1532. ⟨10.3390/ma16041532⟩ Article dans une revue hal-04446009v1
Extraordinary piezoelectric effect induced in two-dimensional rare earth monochalcogenides via reducing system dimensionality Neveen Atallah,Maged El-Kemary,Fabien Pascale,Khaled El-Kelany Journal of Materiomics, 2023, 9 (1), pp.72-81. ⟨10.1016/j.jmat.2022.09.002⟩ Article dans une revue hal-04446021v1
First-principles study of the structural and electronic properties of tetragonal ZrOX (X = S, Se, and Te) monolayers and their vdW heterostructures for applications in optoelectronics and photocatalysis Imen Said,Saber Gueddida,Mohamed Barhoumi,Fabien Pascale,Moncef Saidet al. The Journal of Chemical Physics, 2023, 158 (9), ⟨10.1063/5.0137710⟩ Article dans une revue hal-04769626v1
First Principles Calculations of Getchellite AsSbS 3 in Bulk and Monolayer Structures Koussai Lazaar,Saber Gueddida,Fabien Pascale,Moncef Said,Sébastien Lebègue physica status solidi (b), 2023, 260 (3), ⟨10.1002/pssb.202200592⟩ Article dans une revue hal-04769629v1
Catalytic CO 2 Reduction with Heptacoordinated Polypyridine Complexes: Switching the Selectivity via Metal Replacement Federico Droghetti,Agnese Amati,Fabien Pascale,Aurélien Crochet,Mariachiara Pastoreet al. ChemSusChem, In press, ⟨10.1002/cssc.202300737⟩ Article dans une revue hal-04297231v1
Band gap, Jahn‐Teller deformation, octahedra rotation in transition metal perovskites LaTiO3$$ {}_3 $$ Fabien Pascale,Philippe d'Arco,Sami Mustapha,Roberto Dovesi Journal of Computational Chemistry, 2023, 45 (24), pp.2048-2058. ⟨10.1002/jcc.27274⟩ Article dans une revue hal-04445991v1
The behavior of water molecules in the nanocavities of the HKUST-1 framework: A combined quantum mechanical and vibrational spectroscopy investigation V. Loianno,M. Pannico,F.S. Gentile,Fabien Pascale,G. Mensitieriet al. Materials Today Chemistry, 2023, 30, pp.101605. ⟨10.1016/j.mtchem.2023.101605⟩ Article dans une revue hal-04445999v1
The role of the A monovalent cation in the AVF 3 perovskite series. A quantum mechanical investigation Fabien Pascale,Neveen Atallah,Khaled El-Kelany,Klaus Doll,Roberto Dovesi Physical Chemistry Chemical Physics, 2023, 25 (18), pp.12961-12973. ⟨10.1039/D3CP00181D⟩ Article dans une revue hal-04446016v1
Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond Basile Herzog,Maurício Chagas da Silva,Bastien Casier,Michael Badawi,Fabien Pascaleet al. Journal of Chemical Theory and Computation, 2022, 18 (3), pp.1382-1394. ⟨10.1021/acs.jctc.1c01034⟩ Article dans une revue hal-04685015v1
The effect of charge and spin state on the Infrared spectra and hyperfine coupling constants of point defects in Silicon Alexander Platonenko,Fabien Pascale,Khaled El-Kelany,Francesco Silvio Gentile,Roberto Dovesi Physica B: Condensed Matter, 2022, 626, pp.413499. ⟨10.1016/j.physb.2021.413499⟩ Article dans une revue hal-04769638v1
The role of spin density for understanding the superexchange mechanism in transition metal ionic compounds. The case of KMF 3 (M = Mn, Fe, Co, Ni, Cu) perovskites Fabien Pascale,Klaus Doll,Alexander Platonenko,Michel Rérat,Roberto Dovesi Physical Chemistry Chemical Physics, 2022, 24 (21), pp.12950-12960. ⟨10.1039/D2CP01176J⟩ Article dans une revue hal-03763000v1
Quantum mechanical simulation of various phases of KVF 3 perovskite Khaled El-Kelany,Fabien Pascale,Alexander Platonenko,Anna Maria Ferrari,Roberto Dovesi Journal of Physics: Condensed Matter, 2022, 34 (28), pp.285401. ⟨10.1088/1361-648X/ac6925⟩ Article dans une revue hal-04446031v1
How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds Fabien Pascale,Klaus Doll,Francesco Silvio Gentile,Roberto Dovesi Journal of Computational Chemistry, 2022, 44 (2), pp.65-75. ⟨10.1002/jcc.27015⟩ Article dans une revue hal-04446013v1
Phase transitions and superexchange mechanism in transition metal compounds. The case of KMnF 3 perovskite Fabien Pascale,Philippe d'Arco,Roberto Dovesi Physical Chemistry Chemical Physics, 2021, ⟨10.1039/D1CP03816H⟩ Article dans une revue hal-03424378v1
Vibrational Analysis of Paraelectric–Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical Treatment Francesco Silvio Gentile,Rosita Diana,Barbara Panunzi,Ugo Caruso,Alexander Platonenkoet al. Symmetry, 2021, 13 (9), pp.1650. ⟨10.3390/sym13091650⟩ Article dans une revue hal-04769647v1
Strategies for the optimization of the structure of crystalline compounds Fabien Pascale,Philippe d'Arco,Francesco Gentile,Roberto Dovesi Journal of Computational Chemistry, 2021, ⟨10.1002/jcc.26781⟩ Article dans une revue hal-03424371v1
The Superexchange mechanism in crystalline compounds. The case of KMF3(M=Mn, Fe, Co, Ni) perovskites. Fabien Pascale,Philippe d'Arco,Valentina Lacivita,Roberto Dovesi Journal of Physics: Condensed Matter, 2021, 32, pp.074002. ⟨10.1088/1361-648X/ac36fe⟩ Article dans une revue hal-03424377v1
Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra Alexander Platonenko,Francesco Silvio Gentile,Fabien Pascale,Philippe d'Arco,Roberto Dovesi Journal of Computational Chemistry, 2021, 42 (12), pp.806-817. ⟨10.1002/jcc.26500⟩ Article dans une revue hal-03424366v1
Hybrid Localized Graph Kernel for Machine Learning Energy-related Properties of Molecules and Solids Bastien Casier,Mauricio Chagas Da Silva,Michael Badawi,Fabien Pascale,Tomáš Bučkoet al. Journal of Computational Chemistry, 2021, 42 (20), pp.1390--1401. ⟨10.1002/jcc.26550⟩ Article dans une revue hal-03603262v1
The ferromagnetic and anti-ferromagnetic phases (cubic, tetragonal, orthorhombic) of KMnF 3 . A quantum mechanical investigation Fabien Pascale,Philippe D’arco,Roberto Dovesi Physical Chemistry Chemical Physics, 2021, 23 (47), pp.26780-26792. ⟨10.1039/d1cp03816h⟩ Article dans une revue hal-04769659v1
Spectroscopic Fingerprints of MgCl 2 /TiCl 4 Nanoclusters Determined by Machine Learning and DFT Maddalena D’amore,Gentoku Takasao,Hiroki Chikuma,Toru Wada,Toshiaki Taniikeet al. Journal of Physical Chemistry C, 2021, 125 (36), pp.20048-20058. ⟨10.1021/acs.jpcc.1c05712⟩ Article dans une revue hal-03424373v1
Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra Alexander Platonenko,Fabio Colasuonno,Francesco Silvio Gentile,Fabien Pascale,Roberto Dovesi The Journal of Chemical Physics, 2021, 154 (17), pp.174707. ⟨10.1063/5.0044106⟩ Article dans une revue hal-03424364v1
The VN3 defect in diamond: A quantum mechanical simulation of the vibrational spectra and EPR properties Francesco Silvio Gentile,Fabio Colasuonno,Fabien Pascale,Khaled El-Kelany,Mauro Causàet al. Carbon, 2020, 170, pp.600-605. ⟨10.1016/j.carbon.2020.08.050⟩ Article dans une revue hal-03424447v1
The spectroscopic characterization of interstitial oxygen in bulk silicon: A quantum mechanical simulation Francesco Silvio Gentile,Alessandro Difalco,Fabien Pascale,Simone Salustro,William Mackrodtet al. The Journal of Chemical Physics, 2020, 152 (5), pp.054502. ⟨10.1063/1.5139564⟩ Article dans une revue hal-03424382v1
From anisotropy of dielectric tensors to birefringence: a quantum mechanics approach Michel Rérat,Philippe d'Arco,Valentina Lacivita,Fabien Pascale,Roberto Dovesi Rendiconti Lincei. Scienze Fisiche e Naturali, 2020, 31 (3), pp.835-851. ⟨10.1007/s12210-020-00931-9⟩ Article dans une revue hal-02907958v1
The CRYSTAL code, 1976–2020 and beyond, a long story Roberto Dovesi,Fabien Pascale,Bartolomeo Civalleri,Klaus Doll,Nicholas Harrisonet al. The Journal of Chemical Physics, 2020, 152 (20), pp.204111. ⟨10.1063/5.0004892⟩ Article dans une revue hal-02635009v1
Nitrogen interstitial defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties Alexander Platonenko,Francesco Silvio Gentile,Jefferson Maul,Fabien Pascale,Eugene Kotominet al. Materials Today Communications, 2019, 21, pp.100616. ⟨10.1016/j.mtcomm.2019.100616⟩ Article dans une revue hal-03424455v1
On the Models for the Investigation of Charged Defects in Solids: The Case of the VN – Defect in Diamond Roberto Dovesi,Francesco Silvio Gentile,Anna Maria Ferrari,Fabien Pascale,Simone Salustroet al. Journal of Physical Chemistry A, 2019, 123 (22), pp.4806-4815. ⟨10.1021/acs.jpca.9b03233⟩ Article dans une revue hal-02185400v1
Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods Roberto Dovesi,B. Kirtman,L. Maschio,J. Maul,Fabien Pascaleet al. Journal of Physical Chemistry C, 2019, 123, 13, pp.8336-8346. ⟨10.1021/acs.jpcc.8b08902⟩ Article dans une revue hal-01951310v1
Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties Alexander Platonenko,Francesco Silvio Gentile,Fabien Pascale,Anna Maria Ferrari,Maddalena D’amoreet al. Physical Chemistry Chemical Physics, 2019, 21 (37), pp.20939-20950. ⟨10.1039/c9cp03185e⟩ Article dans une revue hal-03424456v1
The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond Fabien Pascale,Simone Salustro,Anna Maria Ferrari,Michel Rérat,Philippe d'Arcoet al. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (12), ⟨10.1007/s00214-018-2380-3⟩ Article dans une revue hal-01918268v1
Scalars, vectors and tensors evolving from slabs to bulk Michel Rérat,Fabien Pascale,Yves Noel,Philippe Carbonnière,Roberto Dovesi Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (11), ⟨10.1007/s00214-018-2360-7⟩ Article dans une revue hal-01913060v1
Interstitial nitrogen atoms in diamond. A quantum mechanical investigation of its electronic and vibrational properties Simone Salustro,Fabien Pascale,William Mackrodt,Corentin Ravoux,Alessandro Erbaet al. Physical Chemistry Chemical Physics, 2018, 20 (24), pp.16615-16624. ⟨10.1039/C8CP02484G⟩ Article dans une revue hal-01943642v1
The vibrational spectrum of CaCO 3 aragonite: A combined experimental and quantum-mechanical investigation Cédric Carteret,Marco de La Pierre,M. Dossot,Fabien Pascale,Alessandro Erbaet al. The Journal of Chemical Physics, 2013, 138 (1), ⟨10.1063/1.4772960⟩ Article dans une revue hal-01891700v1
Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations Anders Østergaard Madsen,Bartolomeo Civalleri,Matteo Ferrabone,Fabien Pascale,Alessandro Erba Acta Crystallographica Section A : Foundations of Crystallography [1968-2013], 2013, 69 (3), pp.309 - 321. ⟨10.1107/S0108767313005011⟩ Article dans une revue istex hal-01891678v1
The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study R. Dovesi,M. de La Pierre,Anthony Ferrari,Fabien Pascale,L. Maschioet al. The American Mineralogist, 2011, 96 (11-12), pp.1787 - 1798. ⟨10.2138/am.2011.3804⟩ Article dans une revue hal-01927322v1
Ab initio quantum-mechanical prediction of the IR and Raman spectra of Ca 3 Cr 2 Si 3 O 12 Uvarovite garnet L. Valenzano,Fabien Pascale,M. Ferrero,R. Dovesi International Journal of Quantum Chemistry, 2010, 110 (2), pp.416 - 421. ⟨10.1002/qua.22285⟩ Article dans une revue istex hal-01891674v1
Magnetic interactions and electronic structure of uvarovite and andradite garnets. An ab initio all-electron simulation with the CRYSTAL06 program A. Meyer,Fabien Pascale,C. Zicovich-Wilson,R. Dovesi International Journal of Quantum Chemistry, 2010, 110 (2), pp.338 - 351. ⟨10.1002/qua.22302⟩ Article dans une revue istex hal-01891684v1
Ab initio quantum-mechanical simulation of the Raman spectrum of grossular R. Dovesi,L. Valenzano,Fabien Pascale,C. Zicovich-Wilson,R. Orlando Journal of Raman Spectroscopy, 2009, 40 (4), pp.416 - 418. ⟨10.1002/jrs.2144⟩ Article dans une revue istex hal-01891675v1
Ab initio quantum mechanical study of γ-AlOOH boehmite: structure and vibrational spectrum Yves Noel,Raffaella Demichelis,Fabien Pascale,Piero Ugliengo,Roberto Orlandoet al. Physics and Chemistry of Minerals, 2009, 36 (1), pp.47 - 59. ⟨10.1007/s00269-008-0257-z⟩ Article dans une revue istex hal-01891672v1
Ab initio simulation of the IR spectra of pyrope, grossular, and andradite C. Zicovich-Wilson,F. Torres,Fabien Pascale,L. Valenzano,R. Orlandoet al. Journal of Computational Chemistry, 2008, 29 (13), pp.2268 - 2278. ⟨10.1002/jcc.20993⟩ Article dans une revue istex hal-01891676v1
Hydroxylated crystalline edingtonite silica faces as models for the amorphous silica surface S Tosoni,B. Civalleri,Fabien Pascale,P. Ugliengo Journal of Physics: Conference Series, 2008, 117, ⟨10.1088/1742-6596/117/1/012026⟩ Article dans une revue hal-01891682v1
Structure, Vibrational Analysis, and Insights into Host−Guest Interactions in As-Synthesized Pure Silica ITQ-12 Zeolite by Periodic B3LYP Calculations Claudio Marcelo Zicovich-Wilson,María Luisa San-Román,Miguel Angel Camblor,Fabien Pascale,José Sergio Durand-Niconoff Journal of the American Chemical Society, 2007, 129 (37), pp.11512 - 11523. ⟨10.1021/ja0730361⟩ Article dans une revue istex hal-01891695v1
Vibrational spectrum of katoite Ca3Al2[(OH)4]3: a periodic ab initio study R. Orlando,J. Torres,Fabien Pascale,P. Ugliengo,C. Zicovich-Wilsonet al. The Journal of physical chemistry, 2006, 110, pp.692-701. ⟨10.1021/jp053602j⟩ Article dans une revue istex hal-00089597v1
Vibrational Spectrum of Katoite Ca 3 Al 2 [(OH) 4 ] 3 : A Periodic ab Initio Study R. Orlando,F. Torres,Fabien Pascale,P. Ugliengo,C. Zicovich-Wilsonet al. Journal of Physical Chemistry B, 2006, 110 (2), pp.692 - 701. ⟨10.1021/jp053602j⟩ Article dans une revue istex hal-01891705v1
Ab Initio Study of the Vibrational Spectrum and Related Properties of Crystalline Compounds; the Case of CaCO 3 Calcite Loredana Valenzano,Fernando Torres,Klaus Doll,Fabien Pascale,Claudio Zicovich-Wilsonet al. Zeitschrift für Physikalische Chemie, 2006, 220 (7_2006), pp.893 - 912. ⟨10.1524/zpch.2006.220.7.893⟩ Article dans une revue hal-01891677v1
Phonon vibrational frequencies and elastic properties of solid SrFCl. An ab initio study P. Labèguerie,Fabien Pascale,M. Mérawa,C. Zicovich-Wilson,N. Makhoukiet al. The European Physical Journal B: Condensed Matter and Complex Systems, 2005, 43 (4), pp.453 - 461. ⟨10.1140/epjb/e2005-00078-6⟩ Article dans une revue istex hal-01891686v1
Phonon vibrations frequencies and elastic properties of solid SrFCl. An ab initio study P. Labéguerie,Fabien Pascale,M. Mérawa,C. Zicovich-Wilson,N. Makhoukiet al. The European Physical Journal B: Condensed Matter and Complex Systems, 2005, 43, pp.453-461. ⟨10.1140/epjb/e2005-00078-6⟩ Article dans une revue istex hal-00089577v1
Vibration Frequencies of Mg 3 Al 2 Si 3 O 12 Pyrope. An ab Initio Study with the CRYSTAL Code Fabien Pascale,Claudio Zicovich-Wilson,Roberto Orlando,Carla Roetti,Piero Ugliengoet al. Journal of Physical Chemistry B, 2005, 109 (13), pp.6146 - 6152. ⟨10.1021/jp050316z⟩ Article dans une revue istex hal-01891703v1
Quantum mechanical calculation of the OH vibrational frequency in crystalline solids S. Tosoni *,Fabien Pascale,P. Ugliengo,R. Orlando,R. Saunderset al. Molecular Physics, 2005, 103 (18), pp.2549 - 2558. ⟨10.1080/00268970500180808⟩ Article dans une revue hal-01891688v1
Vibration frequencies of Ca3Fe2Si3O12 andradite. An ab initio study with the CRYSTAL code Fabien Pascale,M. Catti,A. Damin,R. Orlando,V.R. Saunderset al. The Journal of physical chemistry, 2005, 109 (39), pp.18522-18527. ⟨10.1021/jp052991e⟩ Article dans une revue istex hal-00089580v1
Infrared Spectra of Hydrogen-Bonded Ionic Crystals: Ab Initio Study of Mg(OH) 2 and β-Be(OH) 2 Piero Ugliengo,Fabien Pascale,Mohammadou Mérawa,Pierre Labèguerie,Sergio Tosoniet al. Journal of Physical Chemistry B, 2004, 108 (36), pp.13632 - 13637. ⟨10.1021/jp047514v⟩ Article dans une revue istex hal-01891683v1
The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation M. Prencipe,Fabien Pascale,C. Zicovich-Wilson,R. Saunders,R. Orlandoet al. Physics and Chemistry of Minerals, 2004, 31 (8), pp.559 - 564. ⟨10.1007/s00269-004-0418-7⟩ Article dans une revue istex hal-01891701v1
The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code Fabien Pascale,C. Zicovich-Wilson,F. López Gejo,B. Civalleri,R. Orlandoet al. Journal of Computational Chemistry, 2004, 25 (6), pp.888 - 897. ⟨10.1002/jcc.20019⟩ Article dans une revue istex hal-01891696v1
Vibrational spectrum of brucite, Mg(OH)2: a periodic ab initio quantum mechanical calculation including OH anharmonicity Fabien Pascale,Sergio Tosoni,Claudio Zicovich-Wilson,Piero Ugliengo,Roberto Orlandoet al. Chemical Physics Letters, 2004, 396 (4-6), pp.308 - 315. ⟨10.1016/j.cplett.2004.08.047⟩ Article dans une revue istex hal-01891704v1
The katoite hydrogarnet Si-free Ca3Al2([OH]4)3: A periodic Hartree–Fock and B3-LYP study Fabien Pascale,P. Ugliengo,B. Civalleri,R. Orlando,P. D’arcoet al. The Journal of Chemical Physics, 2004, 121 (2), pp.1005 - 1013. ⟨10.1063/1.1760075⟩ Article dans une revue hal-01891699v1
Calculation of the vibration frequencies of alpha-quartz: The effect of Hamiltonian and basis set C. Zicovich-Wilson,Fabien Pascale,C. Roetti,R. Saunders,R. Orlandoet al. Journal of Computational Chemistry, 2004, 25 (15), pp.1873 - 1881. ⟨10.1002/jcc.20120⟩ Article dans une revue istex hal-01891679v1
Hydrogarnet defect in chabazite and sodalite zeolites: A periodic Hartree–Fock and B3-LYP study Fabien Pascale,P. Ugliengo,B. Civalleri,R. Orlando,P. D’arcoet al. The Journal of Chemical Physics, 2002, 117 (11), pp.5337 - 5346. ⟨10.1063/1.1499477⟩ Article dans une revue hal-01891680v1
Dot ELISA for direct detection of BK virus in urine samples. M. Marrero,Fabien Pascale,M. Alvarez,G. de Saint Maur,E. Rosseauet al. Acta Virologica, 1990, 34 ((6)), pp.563-7 Article dans une revue hal-00814741v1

Communication dans un congrès (2)

A Study on the Covalent Geometry of Proteins and Its Impact on Distance Geometry Simon B Hengeveld,Mathieu Merabti,Fabien Pascale,Thérèse E Malliavin 6th International Conference on Geometric Science of Information (GSI'23), Aug 2023, Saint Malo, France. pp.520-530, ⟨10.1007/978-3-031-38299-4_54⟩ Communication dans un congrès hal-04183511v1
Quantum-mechanical simulation of the IR reflectance spectrum of Mn3Al2Si3O12 spessartine Anna Maria Ferrari,Raphaela Demichelis,Fabien Pascale,Alessandro Meyer,Lorenzo Maschioet al. PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2010 (ICCMSE-2010), Oct 2010, Kos, Greece. ⟨10.1063/1.4906741⟩ Communication dans un congrès hal-01891694v1

Chapitre d'ouvrage (1)

The ab initio calculation of the vibrational spectrum of crystalline compounds; the role of symmetry and related computational aspects Roberto Dovesi,Fabien Pascale,Claudio Zicovich-Wilson Ramón Hernández-Lamoneda. Beyond Standard Quantum Chemistry: Applications from Gas to Condensed Phases, Tansworld Research Network, 2007, 9788178952932 Chapitre d'ouvrage hal-03424491v1