G. Nicolas and P. Durand, A new general methodology for deriving effective Hamiltonians for atoms and molecules. Application to the transferability of atomic potentials in the hydrocarbon series, The Journal of Chemical Physics, vol.72, issue.1, pp.453-463, 1980.
DOI : 10.1063/1.438872

W. Liu, M. Dolg, and P. Fulde, Low-lying electronic states of lanthanocenes and actinocenes M(C8H8)2 (M=Nd, Tb, Yb, U), The Journal of Chemical Physics, vol.107, issue.9, p.3584, 1997.
DOI : 10.1063/1.474698

L. Seijo, Z. Barandiaran, and E. Harguindey, The ab initio model potential method: Lanthanide and actinide elements, The Journal of Chemical Physics, vol.114, issue.1, p.118, 2001.
DOI : 10.1063/1.1330209

M. Dolg, P. Fulde, W. Küchle, C. Neumann, and H. Stoll, Ground state calculations of di????????cyclooctatetraene cerium, The Journal of Chemical Physics, vol.94, issue.4, pp.3011-3017, 1991.
DOI : 10.1063/1.459824

N. M. Edelstein, P. G. Allen, J. J. Bucher, D. K. Shuh, C. D. Sofield et al., The Oxidation State of Ce in the Sandwich Molecule Cerocene, Journal of the American Chemical Society, vol.118, issue.51, pp.13115-13116, 1996.
DOI : 10.1021/ja962915c

A. Streitwieser, S. A. Kinsley, C. H. Jenson, and J. T. Rigsbee, Synthesis and Properties of Di-??-[8]annulenecerium(IV), Cerocene, Organometallics, vol.23, issue.22, pp.5169-5175, 2004.
DOI : 10.1021/om049743+

H. Hanns-dieter-amberger, F. T. Reddmann, and . Edelmann, Zur Elektronenstruktur metallorganischer Komplexe der f-Elemente LXI. Welche Oxidationszahl hat Cer im tiefvioletten 1,1???,4,4???-Tetrakis(trimethylsilyl)cerocen?, Journal of Organometallic Chemistry, vol.690, issue.9, pp.2238-2242, 2005.
DOI : 10.1016/j.jorganchem.2005.01.066

A. Kerridge, R. Coates, and N. Kaltsoyannis, (M = Th, Pa, Ce), The Journal of Physical Chemistry A, vol.113, issue.12, pp.2896-2905, 2009.
DOI : 10.1021/jp807804w

A. Kerridge, Oxidation state and covalency in f-element metallocenes (M = Ce, Th, Pu): a combined CASSCF and topological study, Dalton Transactions, vol.29, issue.46, pp.16428-16436, 2013.
DOI : 10.1039/c3dt52279b

O. Mooßen and M. Dolg, Two interpretations of the cerocene electronic ground state, Chemical Physics Letters, vol.594, pp.47-50, 2014.
DOI : 10.1016/j.cplett.2014.01.022

S. Huzinaga, 1994 Polanyi Award Lecture Concept of active electrons in chemistry, Canadian Journal of Chemistry, vol.73, issue.5, pp.619-628, 1995.
DOI : 10.1139/v95-080

J. Drujon and Y. Carissan, Pseudopotentials for hybridized carbon atoms, Journal of Computational Chemistry, vol.105, issue.1, pp.49-59, 2013.
DOI : 10.1002/jcc.23104

URL : https://hal.archives-ouvertes.fr/hal-01447588

F. R. Manby, P. J. Knowles, and A. W. Lloyd, The Poisson equation in density fitting for the Kohn-Sham Coulomb problem, The Journal of Chemical Physics, vol.115, issue.20, p.9144, 2001.
DOI : 10.1063/1.1414370

P. Slaví?ek and T. J. Martínez, Multicentered valence electron effective potentials: A solution to the link atom problem for ground and excited electronic states, The Journal of Chemical Physics, vol.124, issue.8, p.84107, 2006.
DOI : 10.1063/1.2173992

C. Raynaud, I. Del-rosal, F. Jolibois, L. Maron, and R. Poteau, Multicentered effective group potentials: ligand-field effects in organometallic clusters and dynamical study of chemical reactivity, Theoretical Chemistry Accounts, vol.159, issue.3-4, pp.151-163, 2010.
DOI : 10.1007/s00214-009-0615-z

URL : https://hal.archives-ouvertes.fr/hal-00493604

G. Knizia and G. Chan, Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory, Journal of Chemical Theory and Computation, vol.9, issue.3, pp.1428-1432, 2013.
DOI : 10.1021/ct301044e

G. Knizia, Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts, Journal of Chemical Theory and Computation, vol.9, issue.11, pp.4834-4843, 2013.
DOI : 10.1021/ct400687b

N. Goudard and Y. Carissan, Denis Hagebaum-Reignier, and Stéphane Humbel, 2014.

D. Hagebaum-reignier and R. Girardi, H??ckel theory for Lewis structures: H??ckel???Lewis Configuration Interaction (HL-CI), Journal of Molecular Structure: THEOCHEM, vol.817, issue.1-3, pp.99-109, 2007.
DOI : 10.1016/j.theochem.2007.04.026

J. Aihara, A new definition of Dewar-type resonance energies, Journal of the American Chemical Society, vol.98, issue.10, pp.2750-2758, 1976.
DOI : 10.1021/ja00426a013

I. Gutman, M. Milun, and N. Trinajstic, Graph theory and molecular orbitals. 19. Nonparametric resonance energies of arbitrary conjugated systems, Journal of the American Chemical Society, vol.99, issue.6, pp.1692-1704, 1977.
DOI : 10.1021/ja00448a002

R. Chauvin and C. Lepetit, The fundamental chemical equation of aromaticity, Physical Chemistry Chemical Physics, vol.22, issue.11, pp.3855-3860, 2013.
DOI : 10.1039/c2cp44075j

URL : https://hal.archives-ouvertes.fr/hal-00993778

K. Balasubramanian, Graph theory and the PPP method, Journal of Mathematical Chemistry, vol.100, issue.1, pp.353-362, 1991.
DOI : 10.1007/BF01200832

L. J. Schaad and B. Hess, Dewar Resonance Energy, Chemical Reviews, vol.101, issue.5, pp.1465-1476, 2001.
DOI : 10.1021/cr9903609

R. Chauvin, C. Lepetit, P. W. Fowler, and J. Malrieu, The chemical roots of the matching polynomial, Physical Chemistry Chemical Physics, vol.112, issue.5, pp.5295-5306, 2010.
DOI : 10.1351/PAC-CON-09-11-07

URL : https://hal.archives-ouvertes.fr/hal-00866164

E. D. Glendening and F. Weinhold, Natural resonance theory: I. General formalism, Journal of Computational Chemistry, vol.89, issue.6, pp.593-609, 1998.
DOI : 10.1002/(SICI)1096-987X(19980430)19:6<593::AID-JCC3>3.0.CO;2-M

W. R. Roth, M. Biermann, H. Dekker, R. Jochems, C. Mosselmann et al., Das Energieprofil deso-Chinodimethan-Benzocyclobuten-Gleichgewichtes, Chemische Berichte, vol.3, issue.12, pp.3892-3903, 1978.
DOI : 10.1002/cber.19781111215

F. Liu, R. S. Paton, S. Kim, Y. Liang, and K. N. Houk, Diels???Alder Reactivities of Strained and Unstrained Cycloalkenes with Normal and Inverse-Electron-Demand Dienes: Activation Barriers and Distortion/Interaction Analysis, Journal of the American Chemical Society, vol.135, issue.41, pp.15642-15649, 2013.
DOI : 10.1021/ja408437u

P. Nava and Y. Carissan, On the ring-opening of substituted cyclobutene to benzocyclobutene: analysis of ?? delocalization, hyperconjugation, and ring strain, Phys. Chem. Chem. Phys., vol.286, issue.30, pp.16196-16203, 2014.
DOI : 10.1039/C4CP01695E

URL : https://hal.archives-ouvertes.fr/medihal-01489784