Documentation
Français (FR)

Anglais (EN)

FP

Fabien PASCALE

6

Documents

Présentation

Publications

michel-rerat

	The role of spin density for understanding the superexchange mechanism in transition metal ionic compounds. The case of KMF 3 (M = Mn, Fe, Co, Ni, Cu) perovskites Fabien Pascale , Klaus Doll , Alexander Platonenko , Michel Rérat , Roberto Dovesi Physical Chemistry Chemical Physics, 2022, 24 (21), pp.12950-12960. ⟨10.1039/D2CP01176J⟩ Article dans une revue hal-03763000v1
	The CRYSTAL code, 1976–2020 and beyond, a long story Roberto Dovesi , Fabien Pascale , Bartolomeo Civalleri , Klaus Doll , Nicholas Harrison Journal of Chemical Physics, 2020, 152 (20), pp.204111. ⟨10.1063/5.0004892⟩ Article dans une revue hal-02635009v1
	From anisotropy of dielectric tensors to birefringence: a quantum mechanics approach Michel Rérat , Philippe D’arco , Valentina Lacivita , Fabien Pascale , Roberto Dovesi Rendiconti Lincei. Scienze Fisiche e Naturali, 2020, 31 (3), pp.835-851. ⟨10.1007/s12210-020-00931-9⟩ Article dans une revue hal-02907958v1
	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 Roberto Dovesi , B. Kirtman , L. Maschio , J. Maul , Fabien Pascale Journal of Physical Chemistry C, 2019, 123, 13, pp.8336-8346. ⟨10.1021/acs.jpcc.8b08902⟩ Article dans une revue hal-01951310v1
	Scalars, vectors and tensors evolving from slabs to bulk Michel Rérat , Fabien Pascale , Yves Noel , Philippe Carbonnière , Roberto Dovesi Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (11), ⟨10.1007/s00214-018-2360-7⟩ Article dans une revue hal-01913060v1
	The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond Fabien Pascale , Simone Salustro , Anna Maria Ferrari , Michel Rérat , Philippe D’arco Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2018, 137 (12), ⟨10.1007/s00214-018-2380-3⟩ Article dans une revue hal-01918268v1