FP

Fabien PASCALE

73
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Publications

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 Pascale et al.
Crystal Growth & Design, 2025, 25 (2), pp.376-391. ⟨10.1021/acs.cgd.4c01402⟩
Article dans une revue hal-04862441 v1
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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 Fraga et al.
International Journal of Heat and Mass Transfer, In press, 241, pp.126713. ⟨10.1016/j.ijheatmasstransfer.2025.126713⟩
Article dans une revue hal-04912190 v1

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-04445970 v1

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-04445988 v1

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-04769611 v1

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-04445977 v1

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-04446021 v1
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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-04446009 v1

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-04769629 v1

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 Said et al.
The Journal of Chemical Physics, 2023, 158 (9), ⟨10.1063/5.0137710⟩
Article dans une revue hal-04769626 v1
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Catalytic CO 2 Reduction with Heptacoordinated Polypyridine Complexes: Switching the Selectivity via Metal Replacement

Federico Droghetti , Agnese Amati , Fabien Pascale , Aurélien Crochet , Mariachiara Pastore et al.
ChemSusChem, In press, ⟨10.1002/cssc.202300737⟩
Article dans une revue hal-04297231 v1

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. Mensitieri et al.
Materials Today Chemistry, 2023, 30, pp.101605. ⟨10.1016/j.mtchem.2023.101605⟩
Article dans une revue hal-04445999 v1

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-04445991 v1

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-04446016 v1

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-03763000 v1
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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 Pascale et al.
Journal of Chemical Theory and Computation, 2022, 18 (3), pp.1382-1394. ⟨10.1021/acs.jctc.1c01034⟩
Article dans une revue hal-04685015 v1

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-04769638 v1

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-04446031 v1

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-04446013 v1

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-03424378 v1

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-03424371 v1

Vibrational Analysis of Paraelectric–Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical Treatment

Francesco Silvio Gentile , Rosita Diana , Barbara Panunzi , Ugo Caruso , Alexander Platonenko et al.
Symmetry, 2021, 13 (9), pp.1650. ⟨10.3390/sym13091650⟩
Article dans une revue hal-04769647 v1

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-03424377 v1
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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 Bučko et al.
Journal of Computational Chemistry, 2021, 42 (20), pp.1390--1401. ⟨10.1002/jcc.26550⟩
Article dans une revue hal-03603262 v1

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-03424366 v1
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Spectroscopic Fingerprints of MgCl 2 /TiCl 4 Nanoclusters Determined by Machine Learning and DFT

Maddalena D’amore , Gentoku Takasao , Hiroki Chikuma , Toru Wada , Toshiaki Taniike et al.
Journal of Physical Chemistry C, 2021, 125 (36), pp.20048-20058. ⟨10.1021/acs.jpcc.1c05712⟩
Article dans une revue hal-03424373 v1

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-03424364 v1

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-04769659 v1

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 Causà et al.
Carbon, 2020, 170, pp.600-605. ⟨10.1016/j.carbon.2020.08.050⟩
Article dans une revue hal-03424447 v1

The spectroscopic characterization of interstitial oxygen in bulk silicon: A quantum mechanical simulation

Francesco Silvio Gentile , Alessandro Difalco , Fabien Pascale , Simone Salustro , William Mackrodt et al.
The Journal of Chemical Physics, 2020, 152 (5), pp.054502. ⟨10.1063/1.5139564⟩
Article dans une revue hal-03424382 v1
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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-02907958 v1
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The CRYSTAL code, 1976–2020 and beyond, a long story

Roberto Dovesi , Fabien Pascale , Bartolomeo Civalleri , Klaus Doll , Nicholas Harrison et al.
The Journal of Chemical Physics, 2020, 152 (20), pp.204111. ⟨10.1063/5.0004892⟩
Article dans une revue hal-02635009 v1
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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 Kotomin et al.
Materials Today Communications, 2019, 21, pp.100616. ⟨10.1016/j.mtcomm.2019.100616⟩
Article dans une revue hal-03424455 v1

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 Salustro et al.
Journal of Physical Chemistry A, 2019, 123 (22), pp.4806-4815. ⟨10.1021/acs.jpca.9b03233⟩
Article dans une revue hal-02185400 v1

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 Pascale et al.
Journal of Physical Chemistry C, 2019, 123, 13, pp.8336-8346. ⟨10.1021/acs.jpcc.8b08902⟩
Article dans une revue hal-01951310 v1
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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’amore et al.
Physical Chemistry Chemical Physics, 2019, 21 (37), pp.20939-20950. ⟨10.1039/c9cp03185e⟩
Article dans une revue hal-03424456 v1
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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'Arco et al.
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (12), ⟨10.1007/s00214-018-2380-3⟩
Article dans une revue hal-01918268 v1

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-01913060 v1
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Interstitial nitrogen atoms in diamond. A quantum mechanical investigation of its electronic and vibrational properties

Simone Salustro , Fabien Pascale , William Mackrodt , Corentin Ravoux , Alessandro Erba et al.
Physical Chemistry Chemical Physics, 2018, 20 (24), pp.16615-16624. ⟨10.1039/C8CP02484G⟩
Article dans une revue hal-01943642 v1

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-01891678 v1

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 Erba et al.
The Journal of Chemical Physics, 2013, 138 (1), ⟨10.1063/1.4772960⟩
Article dans une revue hal-01891700 v1

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. Maschio et al.
The American Mineralogist, 2011, 96 (11-12), pp.1787 - 1798. ⟨10.2138/am.2011.3804⟩
Article dans une revue hal-01927322 v1

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. Maschio et al.
The American Mineralogist, 2011, 96 (11-12), pp.1787 - 1798. ⟨10.2138/am.2011.3804⟩
Article dans une revue hal-01891697 v1

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-01891674 v1

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-01891684 v1

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-01891675 v1

Ab initio quantum mechanical study of γ-AlOOH boehmite: structure and vibrational spectrum

Yves Noel , Raffaella Demichelis , Fabien Pascale , Piero Ugliengo , Roberto Orlando et al.
Physics and Chemistry of Minerals, 2009, 36 (1), pp.47 - 59. ⟨10.1007/s00269-008-0257-z⟩
Article dans une revue istex hal-01891672 v1

Ab initio simulation of the IR spectra of pyrope, grossular, and andradite

C. Zicovich-Wilson , F. Torres , Fabien Pascale , L. Valenzano , R. Orlando et al.
Journal of Computational Chemistry, 2008, 29 (13), pp.2268 - 2278. ⟨10.1002/jcc.20993⟩
Article dans une revue istex hal-01891676 v1

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-01891682 v1

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-01891695 v1

Vibrational spectrum of katoite Ca3Al2[(OH)4]3: a periodic ab initio study

R. Orlando , J. Torres , Fabien Pascale , P. Ugliengo , C. Zicovich-Wilson et al.
The Journal of physical chemistry, 2006, 110, pp.692-701. ⟨10.1021/jp053602j⟩
Article dans une revue istex hal-00089597 v1

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-Wilson et al.
Journal of Physical Chemistry B, 2006, 110 (2), pp.692 - 701. ⟨10.1021/jp053602j⟩
Article dans une revue istex hal-01891705 v1

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-Wilson et al.
Zeitschrift für Physikalische Chemie, 2006, 220 (7_2006), pp.893 - 912. ⟨10.1524/zpch.2006.220.7.893⟩
Article dans une revue hal-01891677 v1

Phonon vibrations frequencies and elastic properties of solid SrFCl. An ab initio study

P. Labéguerie , Fabien Pascale , M. Mérawa , C. Zicovich-Wilson , N. Makhouki et 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-00089577 v1

Phonon vibrational frequencies and elastic properties of solid SrFCl. An ab initio study

P. Labèguerie , Fabien Pascale , M. Mérawa , C. Zicovich-Wilson , N. Makhouki et 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-01891686 v1

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 Ugliengo et al.
Journal of Physical Chemistry B, 2005, 109 (13), pp.6146 - 6152. ⟨10.1021/jp050316z⟩
Article dans une revue istex hal-01891703 v1

Quantum mechanical calculation of the OH vibrational frequency in crystalline solids

S. Tosoni , Fabien Pascale , P. Ugliengo , R. Orlando , V.R. Saunders et al.
Molecular Physics, 2005, 103(18), pp.2549-2558
Article dans une revue hal-00089579 v1

Vibration Frequencies of Ca 3 Fe 2 Si 3 O 12 Andradite: An ab Initio Study with the CRYSTAL Code

M. Catti , A. Damin , R. Orlando , R. Saunders , R. Dovesi et al.
Journal of Physical Chemistry B, 2005, 109 (39), pp.18522 - 18527. ⟨10.1021/jp052991e⟩
Article dans une revue istex hal-01891702 v1

Quantum mechanical calculation of the OH vibrational frequency in crystalline solids

S. Tosoni * , Fabien Pascale , P. Ugliengo , R. Orlando , R. Saunders et al.
Molecular Physics, 2005, 103 (18), pp.2549 - 2558. ⟨10.1080/00268970500180808⟩
Article dans une revue hal-01891688 v1

Vibration frequencies of Mg3Al2Si3O12 pyrope. An ab initio study with the CRYSTAL code

Fabien Pascale , C. Zicovich-Wilson , R. Orlando , B. Civalleri , R. Dovesi
The Journal of physical chemistry, 2005, 109, pp.6146-6152. ⟨10.1021/jp050316z⟩
Article dans une revue istex hal-00089576 v1

Vibration frequencies of Ca3Fe2Si3O12 andradite. An ab initio study with the CRYSTAL code

Fabien Pascale , M. Catti , A. Damin , R. Orlando , V.R. Saunders et al.
The Journal of physical chemistry, 2005, 109, pp.18522-18527. ⟨10.1021/jp052991e⟩
Article dans une revue istex hal-00089580 v1

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 Tosoni et al.
Journal of Physical Chemistry B, 2004, 108 (36), pp.13632 - 13637. ⟨10.1021/jp047514v⟩
Article dans une revue istex hal-01891683 v1

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. Orlando et al.
Journal of Computational Chemistry, 2004, 25 (6), pp.888 - 897. ⟨10.1002/jcc.20019⟩
Article dans une revue istex hal-01891696 v1

The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation

M. Prencipe , Fabien Pascale , C. Zicovich-Wilson , R. Saunders , R. Orlando et al.
Physics and Chemistry of Minerals, 2004, 31 (8), pp.559 - 564. ⟨10.1007/s00269-004-0418-7⟩
Article dans une revue istex hal-01891701 v1

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 Orlando et al.
Chemical Physics Letters, 2004, 396 (4-6), pp.308 - 315. ⟨10.1016/j.cplett.2004.08.047⟩
Article dans une revue istex hal-01891704 v1

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’arco et al.
The Journal of Chemical Physics, 2004, 121 (2), pp.1005 - 1013. ⟨10.1063/1.1760075⟩
Article dans une revue hal-01891699 v1

Calculation of the vibration frequencies of ?-quartz: The effect of Hamiltonian and basis set

C. Zicovich-Wilson , Fabien Pascale , C. Roetti , R. Saunders , R. Orlando et al.
Journal of Computational Chemistry, 2004, 25 (15), pp.1873 - 1881. ⟨10.1002/jcc.20120⟩
Article dans une revue istex hal-01891679 v1

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’arco et al.
The Journal of Chemical Physics, 2002, 117 (11), pp.5337 - 5346. ⟨10.1063/1.1499477⟩
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Modeling of an industrial alcohol fermentation and simuiation of the plant by a process simulator

Fabien Pascale , Christophe Dagot , Hervé Pingaud , Jean-Pierre Corriou , Marie-Noëlle Pons et al.
Biotechnology and Bioengineering, 1995, 46 (3), pp.202-217. ⟨10.1002/bit.260460304⟩
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Dot ELISA for direct detection of BK virus in urine samples.

M. Marrero , Fabien Pascale , M. Alvarez , G. de Saint Maur , E. Rosseau et al.
Acta Virologica, 1990, 34 ((6)), pp.563-7
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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-04183511 v1

Quantum-mechanical simulation of the IR reflectance spectrum of Mn3Al2Si3O12 spessartine

Anna Maria Ferrari , Raphaela Demichelis , Fabien Pascale , Alessandro Meyer , Lorenzo Maschio et al.
PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2010 (ICCMSE-2010), Oct 2010, Kos, Greece. ⟨10.1063/1.4906741⟩
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