HALathon 2021 UPPA

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1. Michel Rérat, Bernard Kirtman. First-Principles Calculation of the Optical Rotatory Power of Periodic Systems: Application on α-Quartz, Tartaric Acid Crystal, and Chiral (n,m)-Carbon Nanotubes. Journal of Chemical Theory and Computation, American Chemical Society, 2021, ⟨10.1021/acs.jctc.1c00243⟩. ⟨hal-03270579⟩
2. M. Kaur, G. Sharma, Michel Rérat, K. Joshi. Computational analysis of strain-induced electronic and optical properties of Zn3As2. Journal of Materials Science, Springer Verlag, 2020, ⟨10.1007/s10853-019-04331-9⟩. ⟨hal-02447108⟩
3. Philippe Carbonnière, Alessandro Erba, Falk Richter, Roberto Dovesi, Michel Rérat. Calculation of anharmonic IR and Raman intensities for periodic systems from DFT Calculations. Implementation and Validation. Journal of Chemical Theory and Computation, American Chemical Society, 2020, 16 (5), pp.3343-3351. ⟨10.1021/acs.jctc.9b01061⟩. ⟨hal-02541536⟩
4. Valentina Lacivita, Philippe D’arco, Sami Mustapha, Daniel Bernardes, Roberto Dovesi, et al.. Ab initio compressibility of metastable low albite: revealing a lambda-type singularity at pressures of the Earth’s upper mantle. Physics and Chemistry of Minerals, Springer Verlag, 2020, 47 (10), ⟨10.1007/s00269-020-01110-w⟩. ⟨hal-02960891⟩
5. Lahcene Azzouz, Mohamed Halit, Zoulikha Charifi, Hakim Baaziz, Michel Rérat, et al.. Magnetic Semiconductor Properties of RbLnSe2 (Ln = Ce, Pr, Nd, Gd): A Density Functional Study. Journal of Magnetism and Magnetic Materials, Elsevier, 2020, pp.166448. ⟨10.1016/j.jmmm.2020.166448⟩. ⟨hal-02444678⟩
6. William Mackrodt, Michel Rérat, Francesco Silvio Gentile, Roberto Dovesi. An all-electron study of the low-lying excited states and optical constants of Al2O3 in the range 5-80 eV. Journal of Physics: Condensed Matter, IOP Publishing, 2019, 32 (8), pp.085901. ⟨10.1088/1361-648X/ab4c0e⟩. ⟨hal-02310131⟩
7. L. Azzouz, M. Halit, Michel Rérat, R. Khenata, A.K. Singh, et al.. Structural, electronic and optical properties of ABTe2 (A = Li, Na, K, Rb, Cs and B = Sc, Y, La): Insights from first-principles computations. Journal of Solid State Chemistry, Elsevier, 2019, pp.120954. ⟨10.1016/j.jssc.2019.120954⟩. ⟨hal-02287344⟩
8. Panaghiotis Karamanis, Nickolas Charistos, Michael Sigalas, Michel Rerat. Polyaromatic Systems Combining Increasing Optical Gaps and Amplified Nonlinear Optical Properties. A Comprehensive Theoretical Study on B 3 N 3 Doped Nanographenes. Journal of Physical Chemistry C, American Chemical Society, 2019, 123 (34), pp.21135-21149. ⟨10.1021/acs.jpcc.9b05543⟩. ⟨hal-02287378⟩
9. S. Salustro, F.S. Gentile, P. d'Arco, B. Civalleri, Michel Rérat, et al.. Hydrogen atoms in the diamond vacancy defect. A quantum mechanical vibrational analysis. Carbon, Elsevier, 2018, 129, pp.349-356. ⟨10.1016/j.carbon.2017.12.011⟩. ⟨hal-01657510⟩
10. Roberto Dovesi, Alessandro Erba, Roberto Orlando, Claudio Zicovich-Wilson, Bartolomeo Civalleri, et al.. Quantum-mechanical condensed matter simulations with CRYSTAL. Wiley Interdisciplinary Reviews: Computational Molecular Science, Wiley, 2018, 8, pp.e1360. ⟨10.1002/wcms.1360⟩. ⟨hal-01722766⟩
11. M. Rérat, Panaghiotis Karamanis, B. Civalleri, L. Maschio, V. Lacivita, et al.. Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2018, 137 (2), pp.1-15. ⟨10.1007/s00214-017-2187-7⟩. ⟨hal-01689447⟩
12. Michel Rérat, Fabien Pascale, Yves Noel, Philippe Carbonnière, Roberto Dovesi. Scalars, vectors and tensors evolving from slabs to bulk. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2018, 137 (11), ⟨10.1007/s00214-018-2360-7⟩. ⟨hal-01913060⟩
13. Nicolas Otero, Panaghiotis Karamanis, Khaled E. El-Kelany, Michel Rérat, Lorenzo Maschio, et al.. Exploring the Linear Optical Properties of Borazine (B3N3) Doped Graphenes. 0D Flakes vs 2D Sheets.. Journal of Physical Chemistry C, American Chemical Society, 2017, 121, pp.709-722. ⟨10.1021/acs.jpcc.6b10837⟩. ⟨hal-01481308⟩
14. Philippe Carbonnière, Michel Rérat, Fernand Spiegelman, Ajit Thakkar. Structure prediction of nanoclusters from global optimization techniques: Computational strategies and connection to experiments. Computational and Theoretical Chemistry, Elsevier, 2017, 1107, pp.1. ⟨10.1016/j.comptc.2017.03.007⟩. ⟨hal-01529270⟩
15. S. Salustro, L. Maschio, B. Kirtman, M. Rérat, R. Dovesi. Third-Order Electric Field Response of Infinite Linear Chains Composed of Phenalenyl Radicals. Journal of Physical Chemistry C, American Chemical Society, 2016, 120 (12), pp.6756--6761. ⟨10.1021/acs.jpcc.6b01077⟩. ⟨hal-01495758⟩
16. M. Rérat, L. Maschio, B. Kirtman, B. Civalleri, R. Dovesi. Computation of Second Harmonic Generation for Crystalline Urea and KDP. An ab Initio Approach through the Coupled Perturbed Hartree-Fock/Kohn-Sham Scheme. Journal of Chemical Theory and Computation, American Chemical Society, 2016, 12 (1), pp.107--113. ⟨10.1021/acs.jctc.5b00791⟩. ⟨hal-01495775⟩
17. Nicolas Otero, K.E. El-Kelany, C. Pouchan, M. Rérat, Panaghiotis Karamanis. Establishing the pivotal role of local aromaticity in the electronic properties of boron-nitride graphene lateral hybrids. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2016, 18 (36), pp.25315--25328. ⟨10.1039/c6cp04502b⟩. ⟨hal-01500049⟩
18. Roberto Dovesi, Roberto Orlando, Alessandro Erba, Claudio Zicovich-Wilson, Bartolomeo Civalleri, et al.. CRYSTAL 14: A program for the ab initio investigation of crystalline solids. International Journal of Quantum Chemistry, Wiley, 2014, 114 (19), pp.1287-1317 ⟨10.1002/qua.24658⟩. ⟨hal-01404047⟩
19. K.E. El-Kelany, A. Erba, P. Carbonnière, Michel Rérat. Piezoelectric, elastic, structural and dielectric properties of the Si 1-xGexO2 solid solution: A theoretical study. Journal of Physics: Condensed Matter, IOP Publishing, 2014, 26 (20), ⟨10.1088/0953-8984/26/20/205401⟩. ⟨hal-01610557⟩
20. A. Mahmoud, A. Erba, Kh.E. El-Kelany, Michel Rérat, R. Orlando. Low-temperature phase of BaTiO 3: Piezoelectric, dielectric, elastic, and photoelastic properties from ab initio simulations. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2014, 89 (4), ⟨10.1103/PhysRevB.89.045103⟩. ⟨hal-01610556⟩
21. T. Le Bahers, Michel Rérat, Philippe Sautet. Semiconductors Used in Photovoltaic and Photocatalytic Devices: Assessing Fundamental Properties from DFT. Journal of Physical Chemistry C, American Chemical Society, 2014, 118 (12), pp.5997-6008. ⟨10.1021/jp409724c⟩. ⟨hal-01121460⟩
22. A.M. Ferrari, M. Lessio, Michel Rérat. Prediction of electronic (hyper)polarizabilities of titania nanotubes: A DFT periodic study. Computational Materials Science, Elsevier, 2013, 68, pp.280-286. ⟨10.1016/j.commatsci.2012.11.002⟩. ⟨hal-01610563⟩
23. A. Boumeddiene, F. Bouamra, Michel Rérat, H. Belkhir. Structural and electronic properties of Sb-doped SnO2 (1 1 0) surface: A first principles study. Applied Surface Science, Elsevier, 2013, 284, pp.581-587. ⟨10.1016/j.apsusc.2013.07.137⟩. ⟨hal-01610564⟩
24. K.E. El-Kelany, M. Ferrabone, Michel Rérat, P. Carbonnière, C.M. Zicovich-Wilson, et al.. The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigation. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2013, 15 (32), pp.13296-13303. ⟨10.1039/c3cp50979f⟩. ⟨hal-01610569⟩
25. J. Baima, A. Erba, Michel Rérat, R. Orlando, R. Dovesi. Beryllium oxide nanotubes and their connection to the flat monolayer. Journal of Physical Chemistry C, American Chemical Society, 2013, 117 (24), pp.12864-12872. ⟨10.1021/jp402340z⟩. ⟨hal-01610562⟩
26. A. Erba, Kh. E. El-Kelany, M. Ferrero, Isabelle Baraille, Michel Rérat. Piezoelectricity of SrTiO3: an ab initio description.. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2013, 88 (3), pp.035102/1--035102/10. ⟨10.1103/PhysRevB.88.035102⟩. ⟨hal-01536063⟩
27. F. Bouamra, A. Boumeddiene, Michel Rérat, H. Belkhir. First principles calculations of magnetic properties of Rh-doped SnO 2(1 1 0) surfaces. Applied Surface Science, Elsevier, 2013, 269, pp.41-44. ⟨10.1016/j.apsusc.2012.09.154⟩. ⟨hal-01610561⟩
28. G. Sophia, P. Baranek, C. Sarrazin, Michel Rérat, R. Dovesi. First-principles study of the mechanisms of the pressure-induced dielectric anomalies in ferroelectric perovskites. Phase Transitions, Taylor & Francis, 2013, 86 (11), pp.1069-1084. ⟨10.1080/01411594.2012.754442⟩. ⟨hal-01610565⟩
29. L. Maschio, B. Kirtman, Michel Rérat, R. Orlando, Roberto Dovesi. Ab initio analytical Raman intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method in an atomic orbital basis. I. Theory. Journal of Chemical Physics, American Institute of Physics, 2013, 139 (16), ⟨10.1063/1.4824442⟩. ⟨hal-01610568⟩
30. L. Maschio, B. Kirtman, Michel Rérat, R. Orlando, R. Dovesi. Comment on "ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method". Journal of Chemical Physics, American Institute of Physics, 2013, 139 (16), ⟨10.1063/1.4826136⟩. ⟨hal-01610566⟩
31. L. Maschio, B. Kirtman, Michel Rérat, R. Orlando, Roberto Dovesi. 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 experiments. Journal of Chemical Physics, American Institute of Physics, 2013, 139 (16), ⟨10.1063/1.4824443⟩. ⟨hal-01610567⟩
32. A. Erba, M. Ferrabone, J. Baima, R. Orlando, Michel Rérat, et al.. The vibration properties of the (n,0) boron nitride nanotubes from ab initio quantum chemical simulations. Journal of Chemical Physics, American Institute of Physics, 2013, 138 (5), ⟨10.1063/1.4788831⟩. ⟨hal-01610560⟩
33. E. Amzallag, D. Ehinon, Hervé Martinez, Michel Rérat, Isabelle Baraille. Ab initio electron energy-loss spectra and depolarization effects: Application to carbon nanotubes. International Journal of Quantum Chemistry, Wiley, 2012, 112 (9), pp.2171-2184. ⟨10.1002/qua.23205⟩. ⟨hal-01498388⟩
34. C.S. Praveen, A. Kokalj, Michel Rérat, M. Valant. Response properties of AgCl and AgBr under an external static electric field: A density functional study. Solid State Sciences, Elsevier, 2012, 14 (10), pp.1412-1418. ⟨10.1016/j.solidstatesciences.2012.08.002⟩. ⟨hal-01610574⟩
35. L. Maschio, B. Kirtman, R. Orlando, Michel Rérat. Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method. Journal of Chemical Physics, American Institute of Physics, 2012, 137 (20), ⟨10.1063/1.4767438⟩. ⟨hal-01610575⟩
36. M. Ferrabone, B. Kirtman, V. Lacivita, Michel Rérat, R. Orlando, et al.. Vibrational contribution to static and dynamic (Hyper)polarizabilities of zigzag BN nanotubes calculated by the finite field nuclear relaxation method. International Journal of Quantum Chemistry, Wiley, 2012, 112 (9), pp.2160-2170. ⟨10.1002/qua.23160⟩. ⟨hal-01610570⟩
37. M. Ferrabone, B. Kirtman, Michel Rérat, R. Orlando, R. Dovesi. Polarizability and hyperpolarizability of BN zigzag nanotubes calculated by the coupled perturbed Kohn-Sham scheme. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2011, 83 (23), ⟨10.1103/PhysRevB.83.235421⟩. ⟨hal-01610580⟩
38. Raffaella Demichelis, Yves Noel, Philippe d'Arco, Michel Rérat, Claudio Zicovich-Wilson, et al.. Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals. Journal of Physical Chemistry C, American Chemical Society, 2011, 115 (18), pp.8876-8885. ⟨10.1021/jp110704x⟩. ⟨hal-00650759⟩
39. A. Soni, A. Dashora, V. Gupta, C.M. Arora, Michel Rérat, et al.. Electronic and optical modeling of solar cell compounds CuGaSe 2 and CuInSe 2. Journal of Electronic Materials, Institute of Electrical and Electronics Engineers, 2011, 40 (11), pp.2197-2208. ⟨10.1007/s11664-011-1739-1⟩. ⟨hal-01610579⟩
40. Gopalkrishna Bhalerao, Olivier Cambon, Julien Haines, Claire Levelut, Alain Mermet, et al.. Brillouin spectroscopy, calculated elastic and bond properties of GaAsO4.. Inorganic Chemistry, American Chemical Society, 2010, 49 (20), pp.9470-9478. ⟨10.1021/ic1011499⟩. ⟨hal-00634490⟩
41. Pierre Labéguerie, Moussab Harb, M. Rérat, Isabelle Baraille. Structural, electronic, elastic, and piezoelectric properties of alpha-quartz and MX O4 ( M=Al, Ga, Fe; X=P, As) isomorph compounds: A DFT study. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2010, 81 (4), ⟨10.1103/PhysRevB.81.045107⟩. ⟨hal-01617909⟩
42. Moussab Harb, Pierre Labeguerie, Isabelle Baraille, Michel Rerat. Response of low quartz SiO2 to the presence of an external static electric field: A density functional theory study.. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2009, 80, pp.235131/1--235131/7. ⟨10.1103/PhysRevB.80.235131⟩. ⟨hal-01536050⟩
43. V. Lacivita, M. Rérat, B. Kirtman, M. Ferrero, R. Orlando, et al.. Calculation of the dielectric constant and first nonlinear susceptibility ?(2) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree-Fock and coupled perturbed Kohn-Sham schemes as implemented in the CRYSTAL code. Journal of Chemical Physics, American Institute of Physics, 2009, 131 (20). ⟨hal-01617911⟩
44. V. Lacivita, Michel Rérat, B. Kirtman, M. Ferrero, R. Orlando, et al.. Calculation of the dielectric constant and first nonlinear susceptibility χ(2) of crystalline potassium dihydrogen phosphate by the coupled perturbed Hartree-Fock and coupled perturbed Kohn-Sham schemes as implemented in the CRYSTAL code. Journal of Chemical Physics, American Institute of Physics, 2009, 131 (20), ⟨10.1063/1.3267048⟩. ⟨hal-01610582⟩
45. Michel Rérat, Mauro Ferrero, Bartolomeo Civalleri, Roberto Orlando, Roberto Dovesi. The calculation of the static first and second susceptibilities of crystalline urea: A comparison of Hartree–Fock and density functional theory results obtained with the periodic coupled perturbed Hartree–Fock/Kohn–Sham scheme. Journal of Chemical Physics, American Institute of Physics, 2009, 131, pp.214704. ⟨10.1063/1.3267861⟩. ⟨hal-01617913⟩
46. Roberto Orlando, Mauro Ferrero, Michel Rérat, Bernard Kirtman, Roberto Dovesi. Calculation of the static electronic second hyperpolarizability, or chi(3), tensor of 3D periodic compounds with a local basis set. Journal of Chemical Physics, American Institute of Physics, 2009. ⟨hal-01617912⟩
47. David Groh, Ravindra Pandey, Munima B. Sahariah, Emilie Amzallag, Isabelle Baraille, et al.. First-principles study of the optical properties of BeO in its ambient and high-pressure phases.. Journal of Physics and Chemistry of Solids, Elsevier, 2009, 70 (Copyright (C) 2017 American Chemical Society (ACS). All Rights Reserved.), pp.789--795. ⟨10.1016/j.jpcs.2009.03.013⟩. ⟨hal-01536049⟩
48. M. Ferrero, Michel Rérat, R. Orlando, Roberto Dovesi, I.J. Bush. Coupled perturbed Kohn-Sham calculation of static polarizabilities of periodic compounds. Journal of Physics: Conference Series, IOP Publishing, 2008, 117 (1), ⟨10.1088/1742-6596/117/1/012016⟩. ⟨hal-01610583⟩
49. M. Perrero, Michel Rérat, R. Orlando, R. Dovesi. The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the CRYSTAL code. Journal of Computational Chemistry, Wiley, 2008, 29 (9), pp.1450-1459. ⟨10.1002/jcc.20905⟩. ⟨hal-01610584⟩
50. M. Moakafi, R. Khenata, A. Bouhemadou, H. Khachai, B. Amrani, et al.. Electronic and optical properties under pressure effect of alkali metal oxides. European Physical Journal B: Condensed Matter and Complex Systems, Springer-Verlag, 2008, 64 (1), pp.35-42. ⟨10.1140/epjb/e2008-00286-6⟩. ⟨hal-01610585⟩
51. A.V. Shtoff, Michel Rérat. Step-by-step method in adiabatic Floquet theory for laser pulses. Journal of Computational Methods in Sciences and Engineering, IOS Press, 2008, 8 (1-2), pp.119-137. ⟨hal-01610586⟩
52. E. Amzallag, Isabelle Baraille, Hervé Martinez, Michel Rérat, Danielle Gonbeau. Study of intercalated Ti atom in tetrahedral or octahedral sites of titanium disulfide (001) surfaces: Theoretical scanning tunneling microscopy images. Journal of Chemical Physics, American Institute of Physics, 2008, 128 (1), ⟨10.1063/1.2814243⟩. ⟨hal-01498390⟩
53. R. Khenata, A. Bouhemadou, A.H. Reshak, R. Ahmed, B. Bouhafs, et al.. First-principles calculations of the elastic, electronic, and optical properties of the filled skutterudites Ce Fe4 P12 and Th Fe4 P12. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2007, 75 (19), ⟨10.1103/PhysRevB.75.195131⟩. ⟨hal-01610587⟩
54. E. Amzallag, Isabelle Baraille, Hervé Martinez, Michel Rérat, Michel Loudet, et al.. Electronic and structural properties of Ti vacancies on the (001) surface of TiS2: Theoretical scanning tunneling microscopy images. Journal of Chemical Physics, American Institute of Physics, 2007, 126 (7), ⟨10.1063/1.2483592⟩. ⟨hal-01498391⟩
55. E. Amzallag, Hervé Martinez, Isabelle Baraille, Michel Rérat, Michel Loudet, et al.. Ti vacancies on the (001) surface of TiS2 detected by scanning tunneling microscopy: A combined experimental and theoretical study. Solid State Sciences, Elsevier, 2007, 9 (7), pp.594-599. ⟨10.1016/j.solidstatesciences.2007.04.010⟩. ⟨hal-01498392⟩
56. Michel Rérat. Optical properties of spinel oxides: MgAl2O4 and ZnAl2O4 under hydrostatic pressure. Algerian Journal of Advanced Materials, Centre de Recherche en Technologies Industrielles (CRTI), 2006. ⟨hal-01617914⟩
57. Michel Rérat, M. Ferrero, R. Dovesi. Evolution of the (hyper)polarizability with the size and periodicity of the system. A model investigation from the LiF molecule to the LiF 3D crystal. Journal of Computational Methods in Sciences and Engineering, IOS Press, 2006, 6 (1-4), pp.233-242. ⟨hal-01610589⟩
58. R. Khenata, M. Sahnoun, H. Baltache, Michel Rérat, D. Rached, et al.. Structural, electronic, elastic and high-pressure properties of some alkaline-earth chalcogenides: An ab initio study. Physica B: Condensed Matter, Elsevier, 2006, 371 (1), pp.12-19. ⟨10.1016/j.physb.2005.08.046⟩. ⟨hal-01610590⟩
59. Isabelle Baraille, M. Rérat, P. Mora. Ab initio calculations of the dispersion contribution to the physisorption potential: Application to the N2-BN system.. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2006, 73 (Copyright (C) 2017 American Chemical Society (ACS). All Rights Reserved.), pp.075410/1--075410/9. ⟨10.1103/PhysRevB.73.075410⟩. ⟨hal-01536053⟩
60. R. Khenata, A. Bouhemadou, M. Hichour, H. Baltache, D. Rached, et al.. Elastic and optical properties of BeS, BeSe and BeTe under pressure. Solid-State Electronics, Elsevier, 2006, 50 (7-8), pp.1382-1388. ⟨10.1016/j.sse.2006.06.019⟩. ⟨hal-01610591⟩
61. Haiying He, Roberto Orlando, Miguel A. Blanco, Ravindra Pandey, Emilie Amzallag, et al.. First-principles study of the structural, electronic, and optical properties of Ga2O3 in its monoclinic and hexagonal phases.. Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2006, 74 (Copyright (C) 2017 American Chemical Society (ACS). All Rights Reserved.), pp.195123/1--195123/8. ⟨10.1103/PhysRevB.74.195123⟩. ⟨hal-01536055⟩
62. R. Khenata, B. Daoudi, M. Sahnoun, H. Baltache, Michel Rérat, et al.. Structural, electronic and optical properties of fluorite-type compounds. European Physical Journal B: Condensed Matter and Complex Systems, Springer-Verlag, 2005, 47 (1), pp.63-70. ⟨10.1140/epjb/e2005-00301-6⟩. ⟨hal-01610593⟩
63. A.V. Shtoff, Y.Y. Dmitriev, Michel Rérat. Quasienergy derivative method for the optical susceptibilities of molecules in the floquet theory. Optics and Spectroscopy (English translation of Optika i Spektroskopiya), 2005, 99 (4), pp.545-551. ⟨10.1134/1.2113367⟩. ⟨hal-01610595⟩
64. M. Sahnoun, R. Khenata, H. Baltache, Michel Rérat, M. Driz, et al.. First-principles calculations of optical properties of GeC, SnC and GeSn under hydrostatic pressure. Physica B: Condensed Matter, Elsevier, 2005, 355 (1-4), pp.392-400. ⟨10.1016/j.physb.2004.11.067⟩. ⟨hal-01610594⟩
65. R. Khenata, M. Sahnoun, H. Baltache, Michel Rérat, A.H. Rashek, et al.. First-principle calculations of structural, electronic and optical properties of BaTiO3 and BaZrO3 under hydrostatic pressure. Solid State Communications, Elsevier, 2005, 136 (2), pp.120-125. ⟨10.1016/j.ssc.2005.04.004⟩. ⟨hal-01610596⟩
66. R. Khenata, M. Sahnoun, H. Baltache, Michel Rérat, A.H. Reshak, et al.. Full-potential calculations of structural, elastic and electronic properties of MgAl2O4 and ZnAl2O4 compounds. Physics Letters A, Elsevier, 2005, 344 (2-4), pp.271-279. ⟨10.1016/j.physleta.2005.06.043⟩. ⟨hal-01610597⟩
67. Michel Rérat. Determination of the macroscopic electric susceptibilities chi\⁽n) from the microscopic (hyper)polarizabilities alpha, beta and gamma. International Conference of Computational Methods in Sciences and Engineering, 2004. ⟨hal-01617915⟩
68. Isabelle Baraille, Clovis Darrigan, Michel Rérat. Ab initio calculation of the nonlinear susceptibility χ(2) of a crystal surface.. Journal of Computational Methods in Sciences and Engineering, IOS Press, 2004, 4 (3), pp.357-364. ⟨hal-01536027⟩
69. M. Rérat, B. Bussery-Honvault. Intramolecular dependence of the frequency dependent polarizabilities of Li2(a 3?u +) and Na2(a 3?u +) and van der Waals dispersion coefficients for atom-diatom and diatom-diatom alkali dimers. Molecular Physics, Taylor & Francis, 2003, 101 (3), pp.373-380. ⟨hal-01617917⟩
70. Clovis Darrigan, Michel Rérat, G. Mallia, R. Dovesi. Implementation of the finite field perturbation method in the CRYSTAL program for calculating the dielectric constant of periodic systems. Journal of Computational Chemistry, Wiley, 2003, 24 (11), pp.1305-1312. ⟨10.1002/jcc.10274⟩. ⟨hal-01549708⟩
71. A.V. Shtoff, Michel Rérat. Floquet gauge-invariant coupled perturbation theory in calculations of the optical susceptibilities of molecules. Optics and Spectroscopy (English translation of Optika i Spektroskopiya), 2003, 94 (4), pp.496-501. ⟨10.1134/1.1570473⟩. ⟨hal-01610600⟩
72. M. MÉrawa, Michel Rérat, B. Bussery-Honvault. Intramolecular dependence of the frequency-dependent polarizabilities K2(a3∑ut) and van der Waals dispersion coefficients for X + K2, X2 + K and X 2 + K2 (X = Li,Na,K). Journal of Molecular Structure: THEOCHEM, Elsevier, 2003, 633 (2-3), pp.137-144. ⟨10.1016/S0166-1280(03)00268-9⟩. ⟨hal-01610602⟩
73. R. Khenata, H. Baltache, M. Sahnoun, M. Driz, Michel Rérat, et al.. Full potential linearized augmented plane wave calculations of structural and electronic properties of GeC, SnC and GeSn. Physica B: Condensed Matter, Elsevier, 2003, 336 (3-4), pp.321-328. ⟨10.1016/S0921-4526(03)00298-9⟩. ⟨hal-01610603⟩
74. R. Khenata, H. Baltache, Michel Rérat, M. Driz, M. Sahnoun, et al.. First-principle study of structural, electronic and elastic properties of SrS, SrSe and SrTe under pressure. Physica B: Condensed Matter, Elsevier, 2003, 339 (4), pp.208-215. ⟨10.1016/j.physb.2003.07.003⟩. ⟨hal-01610601⟩
75. Michel Rérat, B. Bussery-Honvault. Intramolecular dependence of the frequency dependent polarizabilities of Li2(a 3Σu+) and Na2(a 3Σu+) and van der Waals dispersion coefficients for atom-diatom and diatom-diatom alkali dimers. Molecular Physics, 2003, 101 (3), pp.373-380. ⟨10.1080/0026897021000037681⟩. ⟨hal-01610598⟩
76. H. Jiang, R. Pandey, Clovis Darrigan, Michel Rérat. First-principles study of structural, electronic and optical properties of BaF2 in its cubic, orthorhombic and hexagonal phases. Journal of Physics: Condensed Matter, IOP Publishing, 2003, 15 (4), pp.709-718. ⟨10.1088/0953-8984/15/4/310⟩. ⟨hal-01549709⟩
77. H. Dupin, Isabelle Baraille, C. Larrieu, M. Rérat, Alain Dargelos. Theoretical determination of the ionization cross-section of water.. Journal of Molecular Structure: THEOCHEM, Elsevier, 2002, 577, pp.17-33. ⟨10.1016/S0166-1280(01)00578-4⟩. ⟨hal-01536030⟩
78. K. Ellingsen, M. MÉrawa, M. Rérat, Claude Pouchan, O. Gropen. Dynamic dipole polarizabilities for the ground 4 1S and the low-lying 4 1,3P and 5 1,3S excited states of Zn. Calculation of long-range coefficients of Zn2. Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 2001, 34 (12), pp.2313-2323. ⟨10.1088/0953-4075/34/12/302⟩. ⟨hal-01598762⟩
79. Mohammadou MÉrawa, Claire Tendero, M. Rérat. Excited states dipole polarizabilities of calcium atom and long-range dispersion coefficients for the low-lying electronic states of Ca2 and CaMg. Chemical Physics Letters, Elsevier, 2001, 343 (3-4), pp.397-403. ⟨10.1016/S0009-2614(01)00668-6⟩. ⟨hal-01617919⟩
80. A.V. Shtoff, Michel Rérat, S.I. Gusarov. Ab initio calculations of the second dynamic hyperpolarizability of LiH by means of floquet theory approach. The European Physical Journal D : Atomic, molecular, optical and plasma physics, EDP Sciences, 2001, 15 (2), pp.199-208. ⟨10.1007/s100530170166⟩. ⟨hal-01610607⟩
81. M. M?rawa, M. Rérat. Ab initio calculation of excited state dipole polarizability - Application to the first 1,3Sigma+g,u states of Li2. The European Physical Journal D : Atomic, molecular, optical and plasma physics, EDP Sciences, 2001, 17 (3), pp.329-335. ⟨hal-01617920⟩
82. M. MÉrawa, Didier Bégué, M. Rérat, Claude Pouchan. Long-range dispersion coefficients for the low-lying electronic states of Mg2 from the calculation of the frequency-dependent dipole polarizabilities of Mg in its ground and excited states. Chemical Physics Letters, Elsevier, 2001, 334 (4-6), pp.403-410. ⟨10.1016/S0009-2614(00)01317-8⟩. ⟨hal-01598761⟩
83. M. MÉrawa, Michel Rérat. Ab initio calculation of excited state dipole polarizability - Application to the first 1,3Σ+ g,u states of Li2. The European Physical Journal D : Atomic, molecular, optical and plasma physics, EDP Sciences, 2001, 17 (3), pp.329-335. ⟨10.1007/s100530170007⟩. ⟨hal-01610606⟩
84. S. Pillet, M. Souhassou, C. Lecomte, K. Schwarz, P. Blaha, et al.. Recovering experimental and theoretical electron densities in corundum using the multipolar model: IUCr multipole refinement project. Acta Crystallographica Section a Foundations of Crystallography, Wiley-Blackwell, 2001, 57 (3), pp.290-303. ⟨10.1107/S0108767300018626⟩. ⟨hal-01610604⟩
85. Michel Rérat, W.-D. Cheng, R. Pandey. First-principles calculations of nonlinear optical susceptibility of inorganic materials. Journal of Physics: Condensed Matter, IOP Publishing, 2001, 13 (2), pp.343-351. ⟨10.1088/0953-8984/13/2/311⟩. ⟨hal-01610605⟩
86. R. Pandey, Michel Rérat, Clovis Darrigan, M. Causà. A theoretical study of stability, electronic, and optical properties of GeC and SnC. Journal of Applied Physics, American Institute of Physics, 2000, 88 (11), pp.6462-6466. ⟨hal-01549710⟩
87. D. Ayma, A. Lichanot, Michel Rérat. Ab initio self-consistent calculations of the polarizability and related functions of cubic SiC. Journal of Physical Chemistry B, American Chemical Society, 1999, 103 (26), pp.5441-5445. ⟨hal-01610609⟩
88. R. Pandey, Michel Rérat, M. Causà. First-principles study of stability, band structure, and optical properties of the ordered Ge0.50Sn0.50 alloy. Applied Physics Letters, American Institute of Physics, 1999, 75 (26), pp.4127-4129. ⟨10.1063/1.125558⟩. ⟨hal-01610610⟩
89. Didier Bégué, M. MÉrawa, M. Rérat, Claude Pouchan. Dynamic dipole polarizabilities and C6 dispersion coefficients for small clusters of beryllium Ben (n=2,3,4). Chemical Physics Letters, Elsevier, 1999, 301 (1-2), pp.43-52. ⟨hal-01598767⟩
90. Didier Bégué, M. MÉrawa, M. Rérat, Claude Pouchan. Long-range coefficients for the low-lying electronic states of BeLi and Be2. Journal of Chemical Physics, American Institute of Physics, 1999, 110 (4), pp.2051-2058. ⟨hal-01598766⟩
91. M. MÉrawa, Michel Rérat, A. Lichanot. Compton profiles and polarizability as two similar probes of the electronic structure of 14 electron diatomic molecules: An Ab initio study. International Journal of Quantum Chemistry, Wiley, 1999, 71 (1), pp.63-74. ⟨hal-01610608⟩
92. D. Ayma, Michel Rérat, A. Lichanot. Ab initio self-consistent calculations of the Compton profiles and polarizabilities of diamond and cubic boron nitride. Journal of Physics: Condensed Matter, IOP Publishing, 1998, 10 (3), pp.557-575. ⟨10.1088/0953-8984/10/3/009⟩. ⟨hal-01610612⟩
93. Didier Bégué, M. MÉrawa, M. Rérat, Claude Pouchan. Dynamic scalar and tensor polarizabilities for the low-lying 21P0 and 23P0 states of Be. Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 1998, 31 (23), pp.5077-5084. ⟨10.1088/0953-4075/31/23/006⟩. ⟨hal-01598770⟩
94. M. Pericou-Cayere, Michel Rérat, Alain Dargelos. Theoretical treatment of the electronic circular dichroism spectrum and the optical rotatory power of H2S2. Chemical Physics, Elsevier, 1998, 226 (3), pp.297-306. ⟨hal-01610611⟩
95. Michel Rérat. Ab initio calculation of the structure factors and Compton profiles of cubic Silicon Carbide. Acta Crystallographica Section A Foundations and Advances, International Union of Crystallography, 1998. ⟨hal-01617921⟩
96. Michel Rérat, M. Gélize, D. Liotard. Topology of potential hypersurfaces of two, three and four dipoles interacting at long distances. Journal of Mathematical Chemistry, Springer Verlag (Germany), 1998, 22 (2-4), pp.235-247. ⟨hal-01610613⟩
97. Michel Rérat, M. MÉrawa, B. Honvault-Bussery. Ab initio calculations of dipole polarizabilities of Na and K in their 32D-state and determination of long-range coefficients for S+D molecular states of Na2, K2, and NaK. Journal of Chemical Physics, American Institute of Physics, 1998, 109 (17), pp.7246-7251. ⟨10.1063/1.477358⟩. ⟨hal-01610615⟩
98. M. MÉrawa, Michel Rérat. Dynamic dipole polarizabilities for a lithium isoelectronic series in their ground and two first doublet excited states. Journal of Chemical Physics, American Institute of Physics, 1998, 108 (17), pp.7060-7064. ⟨hal-01610614⟩
99. Michel Rérat, B. Bussery, M. Frécon. Dipole Polarizabilities of Li, C, and O and Long-Range Coefficients for Various Molecular States of Li2, CO, and O2. Journal of Molecular Spectroscopy, Elsevier, 1997, 182 (2), pp.260-270. ⟨10.1006/jmsp.1996.7231⟩. ⟨hal-01610617⟩
100. Claude Pouchan, M. Rérat, G. Maroulis. Frequency-dependent dipole and quadrupole polarizabilities for the ground 2P0 state of boron. Journal of Physics B: Atomic, Molecular and Optical Physics, IOP Publishing, 1997, 30 (2), pp.167-176. ⟨10.1088/0953-4075/30/2/012⟩. ⟨hal-01598771⟩
101. Didier Bégué, M. MÉrawa, M. Rérat, Claude Pouchan. Ab initio calculation of static and dynamic polarizabilities and hyperpolarizabilities of CO+ in its ground electronic state (X2Σ+) [POLARISABILITIES ET HYPERPOLARISABILITES STATIQUES ET DYNAMIQUES DE CO+ DANS SON ETAT FONDAMENTAL (X2Σ+) A PARTIR D'UN CALCUL AB-INITIO IC]. Journal de Chimie Physique et de Physico-Chimie Biologique, 1997, 94 (9), pp.1553-1567. ⟨hal-01598773⟩
102. M. MÉrawa, Didier Bégué, M. Rérat, Claude Pouchan. Dynamic polarizability and hyperpolarizability for the 14 electron molecules CO and BF. Chemical Physics Letters, Elsevier, 1997, 280 (3-4), pp.203-211. ⟨hal-01598775⟩
103. D. Ayma, J.P. Campillo, Michel Rérat, M. Causà. Ab initio calculation of dynamic polarizability and dielectric constant of carbon and silicon cubic crystals. Journal of Computational Chemistry, Wiley, 1997, 18 (10), pp.1253-1263. ⟨hal-01610618⟩
104. M. MÉrawa, Michel Rérat. Dipole polarizabilities of Na and long-range coefficients for various molecular states of Na2. Journal of Chemical Physics, American Institute of Physics, 1997, 106 (9), pp.3658-3662. ⟨hal-01610616⟩
105. Claude Pouchan, M. Rérat. Long-range coefficients for the low-lying electronic states of liB. Chemical Physics Letters, Elsevier, 1996, 257 (3-4), pp.409-413. ⟨hal-01598777⟩
106. Michel Rérat, A. Lichanot. Compton profiles of the isoelectronic BeO and BN molecules: An ab initio study. Chemical Physics Letters, Elsevier, 1996, 263 (6), pp.767-774. ⟨10.1016/S0009-2614(96)01277-8⟩. ⟨hal-01610621⟩
107. A. Lichanot, Michel Rérat, M. Causà. LCAO-LDA calculation of Compton profiles in hexagonal BN; comparison with experiments. Journal of Physics: Condensed Matter, IOP Publishing, 1996, 8 (49), pp.10425-10434. ⟨10.1088/0953-8984/8/49/031⟩. ⟨hal-01610620⟩
108. P. Azavant, A. Lichanot, Michel Rérat, C. Pisani. A quantum-mechanical calculation of the dynamic structure factors of magnesium difluoride. International Journal of Quantum Chemistry, Wiley, 1996, 58 (4), pp.419-429. ⟨hal-01610619⟩
109. A. Lichanot, Michel Rérat, M. Catti. Theoretical ab initio calculations of the structure factors of fluorite (CaF2). Acta Crystallographica Section a Foundations of Crystallography, Wiley-Blackwell, 1995, 51 (3), pp.323-328. ⟨10.1107/S0108767394012675⟩. ⟨hal-01610622⟩
110. M. Rérat, Claude Pouchan. Dynamic scalar and tensor polarizabilities of the 2 1P and 2 3P states of He. Physical Review A, American Physical Society 1994, 49 (2), pp.829-832. ⟨10.1103/PhysRevA.49.829⟩. ⟨hal-01598783⟩
111. M. MÉrawa, M. Rérat, Claude Pouchan. Dynamic polarizabilities and Van der Waals coefficients for the ground 2 2S and excited 2 4Po states of Li. Physical Review A, American Physical Society 1994, 49 (4), pp.2493-2497. ⟨10.1103/PhysRevA.49.2493⟩. ⟨hal-01598782⟩
112. Michel Rérat, Daniel Liotard. Topologie des plus "simples'' surfaces de potentiel pour de micro-agrégats. Journal de Chimie Physique 91, 1401, 1994. ⟨hal-01617923⟩
113. P. Azavant, A. Lichanot, Michel Rérat, C. Pisani. Ab initio Hartree–Fock study of lithium and sodium sulfides: electronic and scattering properties. Acta Crystallographica Section B, Wiley-Blackwell : International Union of Crystallography, 1994, 50 (3), pp.279-290. ⟨10.1107/S0108768193013849⟩. ⟨hal-01610623⟩
114. P. Azavant, A. Lichanot, Michel Rérat, M. Chaillet. A quantum chemical method for the calculation of dynamic structure factors: Applications to silicon, magnesium oxide and beryllium oxide. Theoretica Chimica Acta, 1994, 89 (4), pp.213-226. ⟨10.1007/BF01225115⟩. ⟨hal-01610625⟩
115. Michel Rérat, D. Liotard, Jm Robine. Topological complexity of potential surfaces and application to C2H2 molecule. Theoretica Chimica Acta, 1994, 88 (4), pp.285-298. ⟨10.1007/BF01113452⟩. ⟨hal-01610624⟩
116. M. Rérat, M. Caffarel, Claude Pouchan. Dynamic polarizabilities and van der Waals coefficients of the 2 1S and 2 3S metastable states of helium. Physical Review A, American Physical Society 1993, 48 (1), pp.161-165. ⟨10.1103/PhysRevA.48.161⟩. ⟨hal-01598784⟩
117. M. Caffarel, M. Rérat, Claude Pouchan. Evaluating dynamic multipole polarizabilities and van der Waals dispersion coefficients of two-electron systems with a quantum Monte Carlo calculation: A comparison with some ab initio calculations. Physical Review A, American Physical Society 1993, 47 (5), pp.3704-3717. ⟨10.1103/PhysRevA.47.3704⟩. ⟨hal-01598785⟩
118. D. Liotard, Michel Rérat. Equivariant Morse theory of the N-body problem: Application to potential surfaces in chemistry. Theoretica Chimica Acta, 1993, 86 (4), pp.297-313. ⟨10.1007/BF01128519⟩. ⟨hal-01610626⟩
119. A. Lichanot, Michel Rérat. Elastic properties in BeO. An ab initio Hartree-Fock calculation. Chemical Physics Letters, Elsevier, 1993, 211 (2-3), pp.249-254. ⟨10.1016/0009-2614(93)85193-R⟩. ⟨hal-01610627⟩
120. Michel Rérat. Choix de la jauge dans le calcul quantique de propriétés électromagnétiques des molécules. Journal de Chimie Physique 90, 477, 1993. ⟨hal-01617925⟩
121. M. Rérat, M. MÉrawa, Claude Pouchan. Time-dependent gauge-invariant approach to the calculation of dynamic hyperpolarizabilities: Application to FH and LiH. Physical Review A, American Physical Society 1992, 46 (9), pp.5471-5477. ⟨10.1103/PhysRevA.46.5471⟩. ⟨hal-01598787⟩
122. M. Rérat, Claude Pouchan, M. Tadjeddine, J.P. Flament, H.P. Gervais, et al.. Calculation of dynamic polarizabilities with a multideterminental ket including a dipole-moment factor: Extrapolation method and application to Li2, LiH, and CO. Physical Review A, American Physical Society 1991, 43 (11), pp.5832-5846. ⟨10.1103/PhysRevA.43.5832⟩. ⟨hal-01598789⟩
123. Michel Rérat. Rovibronic corrections, temperature and electric field dependence of polarizabilities in LiH and CO. Journal de Chimie Physique 87, 989, 1990. ⟨hal-01617926⟩
124. D.M. Bishop, J. Pipin, Michel Rérat. Nonlinear optical properties of H2 and D2. Journal of Chemical Physics, American Institute of Physics, 1990, 92 (3), pp.1902-1908. ⟨hal-01610628⟩
125. D.M. Bishop, Michel Rérat. Higher-order polarizabilities for the helium isoelectronic series. Journal of Chemical Physics, American Institute of Physics, 1989, 91 (9), pp.5489-5491. ⟨hal-01610630⟩
126. Michel Rérat. Electric field variant ket for the calculation of dynamic polarizabilities. Application to H2O and N2. International Journal of Quantum Chemistry, Wiley, 1989, 36 (2), pp.169-178. ⟨10.1002/qua.560360208⟩. ⟨hal-01610629⟩
127. G. Berthier, J.P. Flament, Michel Rérat. Gauge-dependent ket calculations of dynamical polarizabilities of small molecules. Method and application to H2O. Journal of Molecular Structure: THEOCHEM, Elsevier, 1988, 166 (C), pp.97-102. ⟨10.1016/0166-1280(88)80419-6⟩. ⟨hal-01610631⟩
128. J.P. Flament, H.P. Gervais, Michel Rérat. Gauge-dependent ket calculation of the magnetic properties of molecules. Part 2. Rovibronic corrections and temperature dependence of screening constants in H2 and CO. Journal of Molecular Structure: THEOCHEM, Elsevier, 1988, 164 (1-2), pp.121-134. ⟨10.1016/0166-1280(88)80010-1⟩. ⟨hal-01610632⟩
129. J.P. Flament, H.P. Gervais, Michel Rérat. Gauge-dependent ket calculation of the magnetic properties of molecules. Part I. Method and application to H2, H2O and CO. Journal of Molecular Structure: THEOCHEM, Elsevier, 1987, 151 (C), pp.39-60. ⟨10.1016/0166-1280(87)85043-1⟩. ⟨hal-01610633⟩
130. I. Morgenstern-Badarau, Michel Rérat, O. Kahn, Joël Jaud, Jean Galy. Crystal Structure and Magnetic and EPR Properties of the Heterobinuclear Complex CuNi(fsa)2en(H2O)2·H2O (H4(fsa)2en = N,N′-Bis(2-hydroxy-3-carboxybenzylidene)-1,2-diaminoethane). Inorganic Chemistry, American Chemical Society, 1982, 21 (8), pp.3050-3059. ⟨10.1021/ic00138a025⟩. ⟨hal-01610634⟩

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