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# Type Année Titre doi Notice HAL accès HAL label OA
1 ART 2021 Electronic and magnetic properties of yttria-stabilized zirconia (6.7 mol% in Y2O3) doped with Er3+ ions from first-principle computations 10.1007/s10853-021-05793-6 hal-03128051 fichier
2 ART 2020 The CRYSTAL code, 1976–2020 and beyond, a long story 10.1063/5.0004892 hal-02635009 fichier openaccess
3 ART 2020 Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra 10.1002/jcc.26206 hal-02540365 fichier openaccess
4 ART 2020 From anisotropy of dielectric tensors to birefringence: a quantum mechanics approach 10.1007/s12210-020-00931-9 hal-02907958 fichier
5 ART 2020 From Pyridine Adduct of Borabenzene to (in)finite Graphene Architectures Functionalized with N→B Dative Bonds. Prototype Systems of Strong One and Two Photon Quantum Transitions Triggering Large Nonlinear Optical Responses 10.1021/acs.jpcc.0c05190 hal-02935781 fichier
6 ART 2020 Third Order Nonlinear Optical Susceptibility of Crystalline Oxide Yttria-Stabilized Zirconia 10.1364/PRJ.8.000110 hal-02389837 fichier openaccess
7 ART 2019 Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods 10.1021/acs.jctc.9b00294 hal-02123171

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 openaccess
8 ART 2019 Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface 10.1021/acs.jctc.9b00293 hal-02123168

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 openaccess
9 ART 2019 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 10.1021/acs.jpcc.8b08902 hal-01951310

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 openaccess
10 ART 2018 Characterization of the B-Center Defect in Diamond through the Vibrational Spectrum: A Quantum-Mechanical Approach 10.1021/acs.jpca.7b11551 hal-01692817

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 openaccess
11 ART 2018 The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond 10.1007/s00214-018-2380-3 hal-01918268

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 openaccess
12 ART 2017 BiVO3 : A Bi-based material with promising uv-visible light absorption properties 10.1103/PhysRevB.96.165152 hal-01630966

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 openaccess
13 ART 2016 Longitudinal and transverse hyperpolarizabilities of carbon nanotubes: a computational investigation through the coupled-perturbed Hartree–Fock/Kohn–Sham scheme 10.1007/s00214-016-1835-7 hal-01292442 fichier openaccess
14 ART 2016 Piezoelectricity of Functionalized Graphene: A Quantum-Mechanical Rationalization 10.1021/acs.jpcc.5b11929 hal-01495411

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 openaccess
15 ART 2015 Calculation of the dynamic first electronic hyperpolarizability β (- ω σ; ω 1, ω 2) of periodic systems. Theory, validation, and application to multi-layer MoS2 10.1063/1.4937770 hal-01546722

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 openaccess
16 ART 2015 Dual luminescence in solid Cui(piperazine): Hypothesis of an emissive 1-D delocalized excited state 10.1039/c5dt02204e hal-01610553

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 openaccess
17 ART 2015 Inducing a finite in-plane piezoelectricity in graphene with low concentration of inversion symmetry-breaking defects 10.1021/acs.jpcc.5b01471 hal-01610552

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 openaccess
18 ART 2015 Ab Initio Calculation of the Ultraviolet-Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids 10.1021/acs.jctc.5b00199 hal-01610554

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 openaccess
19 ART 2012 Calculation of longitudinal polarizability and second hyperpolarizability of polyacetylene with the Coupled Perturbed Hartree-Fock/Kohn-Sham scheme. Where it is shown how finite oligomer chains tend to the infinite periodic polymer 10.1063/1.3690457 hal-01617908

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 openaccess
20 ART 2012 Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional 10.1002/qua.23195 hal-00687882

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 openaccess
21 ART 2012 Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method 10.1063/1.4731266 hal-01610576

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 openaccess
22 ART 2011 First-principles optical response of semiconductors and oxide materials 10.1103/PhysRevB.83.195325 hal-01610578

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 openaccess
23 ART 2011 Polarizabilities of carbon nanotubes: Importance of the crystalline orbitals relaxation in presence of an electric field 10.1002/qua.22858 hal-03225300 fichier istex
24 ART 2011 Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN. 10.1039/c0cp01687j hal-01536065

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 openaccess
25 ART 2010 Effect of crystal packing on the static polarizability and first-hyperpolarizability of crystalline urea: an ab initio computational study 10.1107/s010876731009851x hal-01617910

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26 ART 2008 Comparison of the polarizability of periodic systems computed by using the length and velocity operators. 10.1088/1742-6596/117/1/012023 hal-01536052

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 openaccess
27 ART 1992 Performance of a gauge-invariant method on calculated dynamic polarizabilities 10.1103/PhysRevA.45.6263 hal-01598788 fichier
28 COUV 2018 Response Properties of Periodic Materials Subjected to External Electric and Magnetic Fields 10.1007/978-981-10-5651-2_5 hal-01951378

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 openaccess

Références complètes

  1. Hassan Denawi, Panaghiotis Karamanis, Michel Rérat. Electronic and magnetic properties of yttria-stabilized zirconia (6.7 mol% in Y2O3) doped with Er3+ ions from first-principle computations. Journal of Materials Science, Springer Verlag, 2021, 56, pp.8014-8023. ⟨10.1007/s10853-021-05793-6⟩. ⟨hal-03128051⟩
  2. Roberto Dovesi, Fabien Pascale, Bartolomeo Civalleri, Klaus Doll, Nicholas Harrison, et al.. The CRYSTAL code, 1976–2020 and beyond, a long story. Journal of Chemical Physics, American Institute of Physics, 2020, 152 (20), pp.204111. ⟨10.1063/5.0004892⟩. ⟨hal-02635009⟩
  3. Francesco Gentile, Alexander Platonenko, Khaled El-Kelany, Michel Rérat, Philippe d'Arco, et al.. Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra. Journal of Computational Chemistry, Wiley, 2020, 41 (17), pp.1638-1644. ⟨10.1002/jcc.26206⟩. ⟨hal-02540365⟩
  4. Michel Rérat, Philippe D’arco, Valentina Lacivita, Fabien Pascale, Roberto Dovesi. From anisotropy of dielectric tensors to birefringence: a quantum mechanics approach. Rendiconti Lincei. Scienze Fisiche e Naturali, Springer Verlag, 2020, 31 (3), pp.835-851. ⟨10.1007/s12210-020-00931-9⟩. ⟨hal-02907958⟩
  5. Panaghiotis Karamanis, Nicolás Otero, Demetrios Xenides, Hassan Denawi, Marcos Mandado, et al.. From Pyridine Adduct of Borabenzene to (in)finite Graphene Architectures Functionalized with N→B Dative Bonds. Prototype Systems of Strong One and Two Photon Quantum Transitions Triggering Large Nonlinear Optical Responses. Journal of Physical Chemistry C, American Chemical Society, 2020, 124, pp.21063-21074. ⟨10.1021/acs.jpcc.0c05190⟩. ⟨hal-02935781⟩
  6. Guillaume Marcaud, Samuel Serna, Panaghiotis Karamanis, Carlos Alonso-Ramos, Xavier Le Roux, et al.. Third Order Nonlinear Optical Susceptibility of Crystalline Oxide Yttria-Stabilized Zirconia. Photonics research, 2020, 8 (2), pp.110-120. ⟨10.1364/PRJ.8.000110⟩. ⟨hal-02389837⟩
  7. Alessandro Erba, Jefferson Maul, Matteo Ferrabone, Roberto Dovesi, Michel Rérat, et al.. Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods. Journal of Chemical Theory and Computation, American Chemical Society, 2019, ⟨10.1021/acs.jctc.9b00294⟩. ⟨hal-02123171⟩
  8. Alessandro Erba, Jefferson Maul, Matteo Ferrabone, Philippe Carbonnière, Michel Rérat, et al.. Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface. Journal of Chemical Theory and Computation, American Chemical Society, 2019, ⟨10.1021/acs.jctc.9b00293⟩. ⟨hal-02123168⟩
  9. Roberto Dovesi, B. Kirtman, L. Maschio, J. Maul, Fabien Pascale, et al.. 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. Journal of Physical Chemistry C, American Chemical Society, 2019, 123, 13, pp.8336-8346. ⟨10.1021/acs.jpcc.8b08902⟩. ⟨hal-01951310⟩
  10. Simone Salustro, Anna Maria Ferrari, Francesco Silvio Gentile, Jacques Kontak Desmarais, Michel Rérat, et al.. Characterization of the B-Center Defect in Diamond through the Vibrational Spectrum: A Quantum-Mechanical Approach. Journal of Physical Chemistry A, American Chemical Society, 2018, 122 (2), pp.594 - 600. ⟨10.1021/acs.jpca.7b11551⟩. ⟨hal-01692817⟩
  11. Fabien Pascale, Simone Salustro, Anna Maria Ferrari, Michel Rérat, Philippe D’arco, et al.. The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2018, 137 (12), ⟨10.1007/s00214-018-2380-3⟩. ⟨hal-01918268⟩
  12. C. Praveen, Lorenzo Maschio, Michel Rérat, V. Timon, M. Valant. BiVO3 : A Bi-based material with promising uv-visible light absorption properties. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2017, 96 (16), pp.165152. ⟨10.1103/PhysRevB.96.165152⟩. ⟨hal-01630966⟩
  13. Valentina Lacivita, Michel Rérat, Roberto Orlando, Roberto Dovesi, Philippe D’arco. Longitudinal and transverse hyperpolarizabilities of carbon nanotubes: a computational investigation through the coupled-perturbed Hartree–Fock/Kohn–Sham scheme. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2016, 135 (3), pp.81. ⟨10.1007/s00214-016-1835-7⟩. ⟨hal-01292442⟩
  14. K.E. El-Kelany, P. Carbonnière, A. Erba, Jean-Marc Sotiropoulos, M. Rérat. Piezoelectricity of Functionalized Graphene: A Quantum-Mechanical Rationalization. Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (14), pp.7795--7803. ⟨10.1021/acs.jpcc.5b11929⟩. ⟨hal-01495411⟩
  15. L. Maschio, Michel Rérat, B. Kirtman, Roberto Dovesi. Calculation of the dynamic first electronic hyperpolarizability β (- ω σ; ω 1, ω 2) of periodic systems. Theory, validation, and application to multi-layer MoS2. Journal of Chemical Physics, American Institute of Physics, 2015, 143 (24), ⟨10.1063/1.4937770⟩. ⟨hal-01546722⟩
  16. L. Maini, D. Braga, P.P. Mazzeo, L. Maschio, Michel Rérat, et al.. Dual luminescence in solid Cui(piperazine): Hypothesis of an emissive 1-D delocalized excited state. Dalton Transactions, Royal Society of Chemistry, 2015, 44 (29), pp.13003-13006. ⟨10.1039/c5dt02204e⟩. ⟨hal-01610553⟩
  17. K.E. El-Kelany, P. Carbonnière, A. Erba, Michel Rérat. Inducing a finite in-plane piezoelectricity in graphene with low concentration of inversion symmetry-breaking defects. Journal of Physical Chemistry C, American Chemical Society, 2015, 119 (16), pp.8966-8973. ⟨10.1021/acs.jpcc.5b01471⟩. ⟨hal-01610552⟩
  18. A.M. Ferrari, R. Orlando, Michel Rérat. Ab Initio Calculation of the Ultraviolet-Visible (UV-vis) Absorption Spectrum, Electron-Loss Function, and Reflectivity of Solids. Journal of Chemical Theory and Computation, American Chemical Society, 2015, 11 (7), pp.3245-3258. ⟨10.1021/acs.jctc.5b00199⟩. ⟨hal-01610554⟩
  19. Valentina Lacivita, Michel Rérat, Roberto Orlando, Mauro Ferrero, Roberto Dovesi. Calculation of longitudinal polarizability and second hyperpolarizability of polyacetylene with the Coupled Perturbed Hartree-Fock/Kohn-Sham scheme. Where it is shown how finite oligomer chains tend to the infinite periodic polymer. Journal of Chemical Physics, American Institute of Physics, 2012, 136, pp.114101. ⟨10.1063/1.3690457⟩. ⟨hal-01617908⟩
  20. Yves Noël, M. Delapierre, L. Maschio, Michel Rérat, C.M. Zicivichi-Wilson, et al.. Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional. International Journal of Quantum Chemistry, Wiley, 2012, 112 (9), pp.2098-2108. ⟨10.1002/qua.23195⟩. ⟨hal-00687882⟩
  21. V. Lacivita, Michel Rérat, B. Kirtman, R. Orlando, M. Ferrabone, et al.. Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method. Journal of Chemical Physics, American Institute of Physics, 2012, 137 (1), ⟨10.1063/1.4731266⟩. ⟨hal-01610576⟩
  22. L. Bernasconi, S. Tomić, M. Ferrero, Michel Rérat, R. Orlando, et al.. First-principles optical response of semiconductors and oxide materials. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2011, 83 (19), ⟨10.1103/PhysRevB.83.195325⟩. ⟨hal-01610578⟩
  23. Daniel Ehinon, Isabelle Baraille, Michel Rérat. Polarizabilities of carbon nanotubes: Importance of the crystalline orbitals relaxation in presence of an electric field. International Journal of Quantum Chemistry, Wiley, 2011, 111 (4), pp.797-806. ⟨10.1002/qua.22858⟩. ⟨hal-03225300⟩
  24. M. Halo, S. Casassa, L. Maschio, C. Pisani, Roberto Dovesi, et al.. Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN.. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2011, 13, pp.4434-4443. ⟨10.1039/c0cp01687j⟩. ⟨hal-01536065⟩
  25. Bartolomeo Civalleri, Mauro Ferrero, Michel Rerat, Roberto Orlando, Roberto Dovesi. Effect of crystal packing on the static polarizability and first-hyperpolarizability of crystalline urea: an ab initio computational study. Acta Crystallographica Section a Foundations of Crystallography, Wiley-Blackwell, 2010, 66 (a1), pp.s70--s70. ⟨10.1107/s010876731009851x⟩. ⟨hal-01617910⟩
  26. Michel Rerat, Mauro Ferrero, Emilie Amzallag, Isabelle Baraille, Roberto. Dovesi. Comparison of the polarizability of periodic systems computed by using the length and velocity operators.. Journal of Physics: Conference Series, IOP Publishing, 2008, 117 (Copyright (C) 2017 American Chemical Society (ACS). All Rights Reserved.), No pp. given. ⟨10.1088/1742-6596/117/1/012023⟩. ⟨hal-01536052⟩
  27. M. Rérat, M. MÉrawa, Claude Pouchan. Performance of a gauge-invariant method on calculated dynamic polarizabilities. Physical Review A, American Physical Society 1992, 45 (9), pp.6263-6267. ⟨10.1103/PhysRevA.45.6263⟩. ⟨hal-01598788⟩
  28. Bernard Kirtman, Lorenzo Maschio, Michel Rérat, Michael Springborg. Response Properties of Periodic Materials Subjected to External Electric and Magnetic Fields. Wójcik M., Nakatsuji H., Kirtman B., Ozaki Y. Frontiers of Quantum Chemistry, Springer Singapore, pp.87-115, 2018, 978-981-10-5651-2. ⟨10.1007/978-981-10-5651-2_5⟩. ⟨hal-01951378⟩