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Fabien PASCALE

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Publications

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⟩
Journal articles hal-04445970v1

Jahn‐Teller distortion, octahedra rotations and orbital ordering in perovskites: KScF3$$ {}_3 $$ as a model system

Fabien Pascale , P. d'Arco , S. Lebègue , R. Dovesi
Journal of Computational Chemistry, 2024, ⟨10.1002/jcc.27306⟩
Journal articles hal-04445988v1

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
Journal of Chemical Physics, 2024, 160 (3), ⟨10.1063/5.0178893⟩
Journal articles 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⟩
Journal articles 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⟩
Journal articles hal-04446021v1

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⟩
Journal articles hal-04446016v1
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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
ChemSusChem, inPress, ⟨10.1002/cssc.202300737⟩
Journal articles hal-04297231v1

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
Materials Today Chemistry, 2023, 30, pp.101605. ⟨10.1016/j.mtchem.2023.101605⟩
Journal articles hal-04445999v1

Band gap, Jahn‐Teller deformation, octahedra rotation in transition metal perovskites LaTiO3$$ {}_3 $$

Fabien Pascale , S. Gueddida , K. Doll , R. Dovesi
Journal of Computational Chemistry, 2023, ⟨10.1002/jcc.27274⟩
Journal articles hal-04445991v1

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⟩
Journal articles hal-04446031v1

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⟩
Journal articles hal-03763000v1

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⟩
Journal articles hal-04446013v1
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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
Journal of Physical Chemistry C, 2021, 125 (36), pp.20048-20058. ⟨10.1021/acs.jpcc.1c05712⟩
Journal articles 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
Journal of Chemical Physics, 2021, 154 (17), pp.174707. ⟨10.1063/5.0044106⟩
Journal articles hal-03424364v1

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⟩
Journal articles hal-03424378v1

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⟩
Journal articles hal-03424377v1

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⟩
Journal articles hal-03424371v1
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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
Journal of Computational Chemistry, 2021, 42 (20), pp.1390--1401. ⟨10.1002/jcc.26550⟩
Journal articles hal-03603262v1

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⟩
Journal articles hal-03424366v1
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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⟩
Journal articles hal-02907958v1
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The CRYSTAL code, 1976–2020 and beyond, a long story

Roberto Dovesi , Fabien Pascale , Bartolomeo Civalleri , Klaus Doll , Nicholas Harrison
Journal of Chemical Physics, 2020, 152 (20), pp.204111. ⟨10.1063/5.0004892⟩
Journal articles hal-02635009v1

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

Francesco Silvio Gentile , Alessandro Difalco , Fabien Pascale , Simone Salustro , William Mackrodt
Journal of Chemical Physics, 2020, 152 (5), pp.054502. ⟨10.1063/1.5139564⟩
Journal articles hal-03424382v1

The VN 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
Carbon, 2020, 170, pp.600-605. ⟨10.1016/j.carbon.2020.08.050⟩
Journal articles hal-03424447v1
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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
Physical Chemistry Chemical Physics, 2019, 21 (37), pp.20939-20950. ⟨10.1039/c9cp03185e⟩
Journal articles hal-03424456v1
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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
Materials Today Communications, 2019, 21, pp.100616. ⟨10.1016/j.mtcomm.2019.100616⟩
Journal articles 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 Salustro
Journal of Physical Chemistry A, 2019, 123 (22), pp.4806-4815. ⟨10.1021/acs.jpca.9b03233⟩
Journal articles 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 Pascale
Journal of Physical Chemistry C, 2019, 123, 13, pp.8336-8346. ⟨10.1021/acs.jpcc.8b08902⟩
Journal articles hal-01951310v1
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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
Physical Chemistry Chemical Physics, 2018, 20 (24), pp.16615-16624. ⟨10.1039/C8CP02484G⟩
Journal articles hal-01943642v1
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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
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (12), ⟨10.1007/s00214-018-2380-3⟩
Journal articles 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⟩
Journal articles hal-01913060v1

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⟩
Journal articles hal-01891678v1

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
Journal of Chemical Physics, 2013, 138 (1), ⟨10.1063/1.4772960⟩
Journal articles hal-01891700v1

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
The American Mineralogist, 2011, 96 (11-12), pp.1787 - 1798. ⟨10.2138/am.2011.3804⟩
Journal articles hal-01927322v1

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
The American Mineralogist, 2011, 96 (11-12), pp.1787 - 1798. ⟨10.2138/am.2011.3804⟩
Journal articles hal-01891697v1

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⟩
Journal articles hal-01891684v1

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⟩
Journal articles hal-01891674v1

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⟩
Journal articles hal-01891675v1

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

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

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⟩
Journal articles hal-01891682v1

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

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

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⟩
Journal articles 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-Wilson
The Journal of physical chemistry, 2006, 110, pp.692-701. ⟨10.1021/jp053602j⟩
Journal articles hal-00089597v1

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
Zeitschrift für Physikalische Chemie, 2006, 220 (7_2006), pp.893 - 912. ⟨10.1524/zpch.2006.220.7.893⟩
Journal articles hal-01891677v1

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
Journal of Physical Chemistry B, 2006, 110 (2), pp.692 - 701. ⟨10.1021/jp053602j⟩
Journal articles hal-01891705v1

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

Fabien Pascale , M. Catti , A. Damin , R. Orlando , V.R. Saunders
The Journal of physical chemistry, 2005, 109, pp.18522-18527. ⟨10.1021/jp052991e⟩
Journal articles hal-00089580v1

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⟩
Journal articles hal-00089576v1

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

P. Labèguerie , Fabien Pascale , M. Mérawa , C. Zicovich-Wilson , N. Makhouki
The European Physical Journal B: Condensed Matter and Complex Systems, 2005, 43 (4), pp.453 - 461. ⟨10.1140/epjb/e2005-00078-6⟩
Journal articles 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. Makhouki
The European Physical Journal B: Condensed Matter and Complex Systems, 2005, 43, pp.453-461. ⟨10.1140/epjb/e2005-00078-6⟩
Journal articles 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 Ugliengo
Journal of Physical Chemistry B, 2005, 109 (13), pp.6146 - 6152. ⟨10.1021/jp050316z⟩
Journal articles hal-01891703v1

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
Journal of Physical Chemistry B, 2005, 109 (39), pp.18522 - 18527. ⟨10.1021/jp052991e⟩
Journal articles hal-01891702v1

Quantum mechanical calculation of the OH vibrational frequency in crystalline solids

S. Tosoni , Fabien Pascale , P. Ugliengo , R. Orlando , V.R. Saunders
Molecular Physics, 2005, 103(18), pp.2549-2558
Journal articles hal-00089579v1

Quantum mechanical calculation of the OH vibrational frequency in crystalline solids

S. Tosoni * , Fabien Pascale , P. Ugliengo , R. Orlando , R. Saunders
Molecular Physics, 2005, 103 (18), pp.2549 - 2558. ⟨10.1080/00268970500180808⟩
Journal articles hal-01891688v1

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
Journal of Computational Chemistry, 2004, 25 (15), pp.1873 - 1881. ⟨10.1002/jcc.20120⟩
Journal articles hal-01891679v1

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
Journal of Physical Chemistry B, 2004, 108 (36), pp.13632 - 13637. ⟨10.1021/jp047514v⟩
Journal articles hal-01891683v1

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
Journal of Chemical Physics, 2004, 121 (2), pp.1005 - 1013. ⟨10.1063/1.1760075⟩
Journal articles hal-01891699v1

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
Chemical Physics Letters, 2004, 396 (4-6), pp.308 - 315. ⟨10.1016/j.cplett.2004.08.047⟩
Journal articles hal-01891704v1

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
Journal of Computational Chemistry, 2004, 25 (6), pp.888 - 897. ⟨10.1002/jcc.20019⟩
Journal articles hal-01891696v1

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

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

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
Journal of Chemical Physics, 2002, 117 (11), pp.5337 - 5346. ⟨10.1063/1.1499477⟩
Journal articles hal-01891680v1

Dot ELISA for direct detection of BK virus in urine samples.

M. Marrero , Fabien Pascale , M. Alvarez , G. de Saint Maur , E. Rosseau
Acta Virologica, 1990, 34 ((6)), pp.563-7
Journal articles hal-00814741v1
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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⟩
Conference papers hal-04183511v1

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

Anna Maria Ferrari , Raphaela Demichelis , Fabien Pascale , Alessandro Meyer , Lorenzo Maschio
PROCEEDINGS OF THE INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2010 (ICCMSE-2010), Oct 2010, Kos, Greece. ⟨10.1063/1.4906741⟩
Conference papers hal-01891694v1