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Journal of Computational Chemistry|February 14, 2008
The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal codeMauro Ferrero, Michel Rérat, Roberto Orlando, et al.
Journal of Computational Chemistry|June 27, 2003
Implementation of the finite field perturbation method in the CRYSTAL program for calculating the dielectric constant of periodic systemsClovis Darrigan, Michel Rérat, Giuseppe Mallia, et al.
The Journal of Chemical Physics|January 7, 2009
Calculation of first and second static hyperpolarizabilities of one- to three-dimensional periodic compounds. Implementation in the CRYSTAL codeMauro Ferrero, Michel Rérat, Bernard Kirtman, et al.
Physical Chemistry Chemical Physics : PCCP|November 3, 2022
The effect of composition on phonon softening in ABO3-type perovskites: DFT modellingGustavo Sophia, Philippe Baranek, Michel Rérat, et al.
The Journal of Chemical Physics|August 3, 2012
Nuclear motion effects on the density matrix of crystals: an ab initio Monte Carlo harmonic approachCesare Pisani, Alessandro Erba, Matteo Ferrabone, et al.
Materials (Basel, Switzerland)|February 25, 2023
The d Orbital Multi Pattern Occupancy in a Partially Filled d Shell: The KFeF3 Perovskite as a Test CaseFabien Pascale, Sami Mustapha, Philippe D'Arco, et al.
Journal of Computational Chemistry|May 14, 2024
orbital ordering patterns in KBF (B = Sc, Ti, Fe, Co) perovskitesFabien Pascale, Philippe D'Arco, Sami Mustapha, et al.
Journal of Physics. Condensed Matter : an Institute of Physics Journal|November 5, 2021
The superexchange mechanism in crystalline compounds. The case of KMF3(M = Mn, Fe, Co, Ni) perovskitesFabien Pascale, Philippe D'Arco, Valentina Lacivita, et al.
Journal of Computational Chemistry|October 20, 2012
Accurate dynamical structure factors from ab initio lattice dynamics: the case of crystalline siliconAlessandro Erba, Matteo Ferrabone, Roberto Orlando, et al.
Physical Chemistry Chemical Physics : PCCP|April 14, 2015
Assessing thermochemical properties of materials through ab initio quantum-mechanical methods: the case of α-Al2O3Alessandro Erba, Jefferson Maul, Raffaella Demichelis, et al.
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