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Spin–orbit coupling from a two-component self-consistent approach. II. Non-collinear density functional theories

Jacques Desmarais , Stanislav Komorovsky , Jean-Pierre Flament , Alessandro Erba
Journal of Chemical Physics, 2021, 154 (20), pp.204110. ⟨10.1063/5.0051447⟩
Journal articles hal-03265409v1
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Third order non-linear optical susceptibilities ( χ 3 ) of yttria stabilized cubic hafnium(IV) oxide

Hassan Denawi , Jacques Demarais , C.S. Praveen , Michel Rérat , Panaghiotis Karamanis
Chemical Physics Letters, 2021, 785, pp.139157. ⟨10.1016/j.cplett.2021.139157⟩
Journal articles hal-03418749v1

First-principles calculation of the optical rotatory power of periodic systems: Modern theory with modern functionals

Jacques Desmarais , Bernard Kirtman , Michel Rérat
Physical Review B, 2023, 107 (22), pp.224430. ⟨10.1103/PhysRevB.107.224430⟩
Journal articles hal-04145040v1

Spin current density functional theory of Weyl semimetals

Filippo Bodo , Jacques Desmarais , Alessandro Erba
Physical Review B, 2022, 105 (12), pp.125108. ⟨10.1103/PhysRevB.105.125108⟩
Journal articles hal-03621476v1

57 Fe Mössbauer isomer shift of pure iron and iron oxides at high pressure—An experimental and theoretical study

Jacques Desmarais , Wenli Bi , Jiyong Zhao , Michael Hu , Esen Alp , et al.
Journal of Chemical Physics, 2021, 154 (21), pp.214104. ⟨10.1063/5.0048141⟩
Journal articles hal-03265404v1
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On the Optical Properties of Diamino-Pillared Graphene Architectures

Emilia Papasouli , Nicolás Otero , Jacques Desmarais , Hassan Denawi , Demetrios Xenides , et al.
Journal of Physical Chemistry C, 2023, 127 (14), pp.6959-6973. ⟨10.1021/acs.jpcc.3c00553⟩
Journal articles hal-04062117v1