RERAT, MICHEL

RERAT, MICHEL  

CHIMICA  

Mostra records
Risultati 1 - 14 di 14 (tempo di esecuzione: 0.024 secondi).
Titolo Data di pubblicazione Autore(i) File
Ab Initio Calculation of the Ultraviolet-Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids 2015 Ferrari, Anna Maria; Orlando, Roberto; Rérat, Michel
Ab initio compressibility of metastable low albite: revealing a lambda-type singularity at pressures of the Earth’s upper mantle 2020 Lacivita V.; D'Arco P.; Mustapha S.; Bernardes D.F.; Dovesi R.; Erba A.; Rerat M.
Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface 2019 Erba A.; Maul J.; Ferrabone M.; Carbonniere P.; Rerat M.; Dovesi R.
Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods 2019 Erba A.; Maul J.; Ferrabone M.; Dovesi R.; Rerat M.; Carbonniere P.
Calculation of Anharmonic IR and Raman Intensities for Periodic Systems from DFT Calculations: Implementation and Validation 2020 Carbonniere P.; Erba A.; Richter F.; Dovesi R.; Rerat M.
Calculation of the Infrared Intensity of Crystalline Systems. A Comparison of Three Strategies Based on Berry Phase, Wannier Function, and Coupled-Perturbed Kohn–Sham Methods 2018 Dovesi, R.; Kirtman, B.; Maschio, L.; Maul, J.; Pascale, F.; Rérat, M.
Characterization of the B-Center Defect in Diamond through the Vibrational Spectrum: A Quantum-Mechanical Approach 2018 Salustro, Simone*; Ferrari, Anna Maria; Gentile, Francesco Silvio; Desmarais, Jacques Kontak; Rérat, Michel; Dovesi, Roberto
First-principles calculation of the optical rotatory power of periodic systems: Modern theory with modern functionals 2023 Desmarais J.K.; Kirtman B.; Rerat M.
Inducing a finite in-plane piezoelectricity in graphene with low concentration of inversion symmetry-breaking defects 2015 El-Kelany, Kh. E.; Carbonnière, Ph.; Erba, A.; Rérat, M.
Piezoelectricity of Functionalized Graphene: A Quantum-Mechanical Rationalization 2016 El-Kelany, Khaled E.; Carbonnière, Philippe; Erba, Alessandro; Sotiropoulos, Jean-Marc; Rérat, Michel
Quantum-mechanical condensed matter simulations with CRYSTAL 2018 Dovesi, Roberto; Erba, Alessandro*; Orlando, Roberto; Zicovich-Wilson, Claudio M.; Civalleri, Bartolomeo; Maschio, Lorenzo; Rérat, Michel; Casassa, Silvia; Baima, Jacopo; Salustro, Simone; Kirtman, Bernard
Response Properties of Periodic Materials Subjected to External Electric and Magnetic Fields 2017 Kirtman, Bernard; Maschio, Lorenzo; Rérat, Michel; Springborg, Michael
The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond 2018 Pascale, Fabien; Salustro, Simone; Ferrari, Anna Maria; Rérat, Michel; D’Arco, Philippe; Dovesi, Roberto
Third order non-linear optical susceptibilities (χ3) of yttria stabilized cubic hafnium(IV) oxide 2021 Hassan Denawi; Jacques Kontak Desmarais; C.S. Praveen; Michel Rerat; Panaghiotis Karamanis