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Journal of Computational Chemistry|April 6, 2013
Use of ab initio methods for the interpretation of the experimental IR reflectance spectra of crystalline compoundsMarco De La Pierre, Cédric Carteret, Roberto Orlando, et al.Physical Chemistry Chemical Physics : PCCP|May 24, 2022
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) perovskitesFabien Pascale, Klaus Doll, Alexander Platonenko, et al.Physical Chemistry Chemical Physics : PCCP|December 22, 2015
Raman spectroscopic features of the neutral vacancy in diamond from ab initio quantum-mechanical calculationsJacopo Baima, Alessandro Zelferino, Paolo Olivero, et al.The Journal of Chemical Physics|February 26, 2009
Periodic density functional theory and local-MP2 study of the librational modes of Ice XIAlessandro Erba, Silvia Casassa, Roberto Dovesi, et al.Journal of Computational Chemistry|December 10, 2016
Nuclear-relaxed elastic and piezoelectric constants of materials: Computational aspects of two quantum-mechanical approachesAlessandro Erba, Dominique Caglioti, Claudio Marcelo Zicovich-Wilson, et al.Physical Chemistry Chemical Physics : PCCP|October 4, 2024
The role of the exact Hartree-Fock exchange in the investigation of defects in crystalline systemsAlexander Platonenko, Francesco Gentile, Khaled E El-Kelany, et al.The Journal of Chemical Physics|November 18, 2009
Calculation of the static electronic second hyperpolarizability or chi(3) tensor of three-dimensional periodic compounds with a local basis setRoberto Orlando, Mauro Ferrero, Michel Rérat, et al.The Journal of Chemical Physics|November 5, 2013
Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. TheoryLorenzo Maschio, Bernard Kirtman, Michel Rérat, et al.The Journal of Chemical Physics|November 5, 2013
Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. II. Validation and comparison with experimentsLorenzo Maschio, Bernard Kirtman, Michel Rérat, et al.Physical Chemistry Chemical Physics : PCCP|September 23, 2020
Predicted strong spin-phonon interactions in Li-doped diamondFrancesco S Gentile, William C Mackrodt, Neil L Allan, et al.Pageof 8