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Lista de obras de Fabien Pascale

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

Anisotropic displacement parameters for molecular crystals from periodic Hartree–Fock and density functional theory calculations

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

artículo científico publicado en 2022

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

article

Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties

artículo científico publicado en 2019

On the Models for the Investigation of Charged Defects in Solids: The Case of the VN- Defect in Diamond

scientific article published on 24 May 2019

Strategies for the optimization of the structure of crystalline compounds

artículo científico publicado en 2021

Structure, Vibrational Analysis, and Insights into Host−Guest Interactions in As-Synthesized Pure Silica ITQ-12 Zeolite by Periodic B3LYP Calculations

artículo científico publicado en 2007

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

artículo científico publicado en 2020

The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code

artículo científico publicado en 2004

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

scientific article published on 01 February 2020

Vibration Frequencies of Mg3Al2Si3O12Pyrope. An ab Initio Study with the CRYSTAL Code

article

Vibration frequencies of Ca3Fe2Si3O12 andradite: an ab initio study with the CRYSTAL code

scientific article published on 01 October 2005

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