Fabien Pascale - Dissemin

All papers authored by Fabien Pascale

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2024 William C. Mackrodt

, Alexander Platonenko

, Fabien Pascale

, Roberto Dovesi

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

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F. Pascale

, P. D'Arco, S. Lebègue, R. Dovesi

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

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2023 F. Pascale

, S. Gueddida, K. Doll, R. Dovesi

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

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Fabien Pascale

, Mariachiara Pastore

, Klaus Doll

, Roberto Dovesi

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

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V. Loianno

, M. Pannico, F. S. Gentile, F. Pascale

, G. Mensitieri, P. Musto

The behavior of water molecules in the nanocavities of the HKUST-1 framework: A combined quantum mechanical and vibrational spectroscopy investigation

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Imen Said

, Saber Gueddida

, Mohamed Barhoumi, Fabien Pascale

, Moncef Said

, Sébastien Lebègue

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

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This paper is made freely available by the publisher.

Fabien Pascale

, Sami Mustapha

, Philippe D’Arco

, Roberto Dovesi

The d Orbital Multi Pattern Occupancy in a Partially Filled d Shell: The KFeF3 Perovskite as a Test Case

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Fabien Pascale

, Neveen I. Atallah, Khaled E. El-Kelany

, Klaus Doll, Roberto Dovesi

The role of the A monovalent cation in the AVF₃ perovskite series. A quantum mechanical investigation

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2022 Fabien Pascale

, Klaus Doll

, Francesco Silvio Gentile

, Roberto Dovesi

How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compounds

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Khaled E. El-Kelany

, Fabien Pascale

, Alexander Platonenko

, Anna Maria Ferrari

, Roberto Dovesi

Quantum mechanical simulation of various phases of KVF₃ perovskite

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Basile Herzog, Maurício Chagas da Silva

, Bastien Casier, Michael Badawi

, Fabien Pascale

, Tomáš Bučko

, Sébastien Lebègue

, Dario Rocca

Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond

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Alexander Platonenko, Fabien Pascale

, Khaled E. El-Kelany

, Francesco Silvio Gentile

, Roberto Dovesi

The effect of charge and spin state on the Infrared spectra and hyperfine coupling constants of point defects in Silicon

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Fabien Pascale

, Klaus Doll

, Alexander Platonenko

, Michel Rérat

, Roberto Dovesi

The role of spin density for understanding the superexchange mechanism in transition metal ionic compounds. The case of KMF₃ (M = Mn, Fe, Co, Ni, Cu) perovskites

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2021 Fabien Pascale

, Philippe D’Arco

, Valentina Lacivita

, Roberto Dovesi

The superexchange mechanism in crystalline compounds. The case of KMF₃ (M = Mn, Fe, Co, Ni) perovskites

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Fabien Pascale

, Philippe D'Arco

, Francesco Silvio Gentile

, Roberto Dovesi

Strategies for the optimization of the structure of crystalline compounds

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Maddalena D’Amore

, Gentoku Takasao, Hiroki Chikuma, Toru Wada

, Toshiaki Taniike

, Fabien Pascale

, Anna Maria Ferrari

Spectroscopic Fingerprints of MgCl₂/TiCl₄ Nanoclusters Determined by Machine Learning and DFT

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Alexander Platonenko

, Fabio Colasuonno

, Francesco Silvio Gentile

, Fabien Pascale

, Roberto Dovesi

Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra

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Fabien Pascale

, Philippe D’Arco

, Roberto Dovesi

The ferromagnetic and anti-ferromagnetic phases (cubic, tetragonal, orthorhombic) of KMnF₃. A quantum mechanical investigation

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2020 Francesco Silvio Gentile

, Fabio Colasuonno

, Fabien Pascale

, Khaled E. El-Kelany, Mauro Causà, Roberto Dovesi

The VN defect in diamond: A quantum mechanical simulation of the vibrational spectra and EPR properties

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Roberto Dovesi

, Fabien Pascale

, Bartolomeo Civalleri

, Klaus Doll

, Nicholas M. Harrison

, Ian Bush, Philippe D’Arco

, Yves Noël, Michel Rérat

, Philippe Carbonnière, Mauro Causà, Simone Salustro

, Valentina Lacivita

, Bernard Kirtman, Anna Maria Ferrari

and 5 other authors

The CRYSTAL code, 1976–2020 and beyond, a long story

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All papers authored by Fabien Pascale