|
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.
Article dans une revue
hal-04862441
v1
|
|
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.
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
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
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
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
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
Article dans une revue
hal-04446021
v1
|
|
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
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
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.
Article dans une revue
hal-04769626
v1
|
|
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.
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.
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
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
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
Article dans une revue
hal-03763000
v1
|
|
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.
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
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
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
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
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
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.
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
Article dans une revue
hal-03424377
v1
|
|
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.
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
Article dans une revue
hal-03424366
v1
|
|
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.
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
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
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.
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.
Article dans une revue
hal-03424382
v1
|
|
From anisotropy of dielectric tensors to birefringence: a quantum mechanics approach
Michel Rérat
,
Philippe d'Arco
,
Valentina Lacivita
,
Fabien Pascale
,
Roberto Dovesi
Article dans une revue
hal-02907958
v1
|
|
The CRYSTAL code, 1976–2020 and beyond, a long story
Roberto Dovesi
,
Fabien Pascale
,
Bartolomeo Civalleri
,
Klaus Doll
,
Nicholas Harrison
et al.
Article dans une revue
hal-02635009
v1
|
|
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.
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.
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.
Article dans une revue
hal-01951310
v1
|
|
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.
Article dans une revue
hal-03424456
v1
|
|
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.
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
Article dans une revue
hal-01913060
v1
|
|
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.
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
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.
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.
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.
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
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
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
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.
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.
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
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.
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.
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.
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.
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.
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.
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.
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.
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
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.
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.
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.
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.
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.
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.
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.
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.
Article dans une revue
hal-01891680
v1
|
|
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.
Article dans une revue
istex
hal-01967375
v1
|
|
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
Article dans une revue
hal-00814741
v1
|