Fabien Pascale - researchr alias

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Viewing Publication 1 - 10 from 10

2024

Band gap, Jahn-Teller deformation, octahedra rotation in transition metal perovskites LaTiO 3Fabien Pascale, Saber Gueddida, Klaus Doll, Roberto Dovesi. jcc, 45(10):683-694, April 2024. [doi]

2023

How deeply are core electrons perturbed when valence electrons are spin polarized? The case study of transition metal compoundsFabien Pascale, Klaus Doll, Francesco Silvio Gentile, Roberto Dovesi. jcc, 44(2):65-75, January 2023. [doi]

2022

Strategies for the optimization of the structure of crystalline compoundsFabien Pascale, Philippe D'arco, Francesco Silvio Gentile, Roberto Dovesi. jcc, 43(3):184-196, 2022. [doi]

2021

Hybrid localized graph kernel for machine learning energy-related properties of molecules and solidsBastien Casier, Mauricio Chagas da Silva, Michael Badawi, Fabien Pascale, Tomás Bucko, Sébastien Lebègue, Dario Rocca. jcc, 42(20):1390-1401, 2021. [doi]

Vibrational Analysis of Paraelectric-Ferroelectric Transition of LiNbO3: An Ab-Initio Quantum Mechanical TreatmentFrancesco Silvio Gentile, Rosita Diana, Barbara Panunzi, Ugo Caruso, Alexander Platonenko, Fabien Pascale, Roberto Dovesi. symmetry, 13(9):1650, 2021. [doi]

A Study on the Covalent Geometry of Proteins and Its Impact on Distance GeometrySimon B. Hengeveld, Mathieu Merabti, Fabien Pascale, Thérèse E. Malliavin. gsi 2023: 520-530 [doi]

Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectraAlexander Platonenko, Francesco Silvio Gentile, Fabien Pascale, Philippe D'arco, Roberto Dovesi. jcc, 42(12):806-817, 2021. [doi]

2008

::::Ab initio:::: simulation of the IR spectra of pyrope, grossular, and andraditeC. M. Zicovich-Wilson, F. J. Torres, Fabien Pascale, L. Valenzano, Roberto Orlando, Roberto Dovesi. jcc, 29(13):2268-2278, 2008. [doi]

2004

The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL codeFabien Pascale, C. M. Zicovich-Wilson, F. López Gejo, Bartolomeo Civalleri, Roberto Orlando, Roberto Dovesi. jcc, 25(6):888-897, 2004. [doi]

Calculation of the vibration frequencies of α-quartz: The effect of Hamiltonian and basis setClaudio Marcelo Zicovich-Wilson, Fabien Pascale, C. Roetti, V. R. Saunders, Roberto Orlando, Roberto Dovesi. jcc, 25(15):1873-1881, 2004. [doi]

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