D. Casanova, Theoretical Modeling of Singlet Fission, Chem. Rev, vol.118, issue.15, pp.7164-7207, 2018.

P. M. Zimmerman, C. B. Musgrave, and M. Head-gordon, A Correlated Electron View of Singlet Fission, Acc. Chem. Res, vol.46, issue.6, pp.1339-1347, 2013.

P. M. Zimmerman, F. Bell, D. Casanova, and M. Head-gordon, Mechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets, J. Am. Chem. Soc, issue.49, pp.19944-19952, 2011.

M. B. Smith and J. Michl, Singlet Fission, Chem. Rev, vol.2010, issue.11, pp.6891-6936

E. Busby, J. L. Xia, Q. Wu, J. Z. Low, R. Song et al.,

M. Y. Sfeir, A design strategy for intramolecular singlet fission mediated by charge-transfer states in donor-acceptor organic materials, Nat. Mater, vol.14, issue.4, pp.426-433, 2015.

I. Paci, J. C. Johnson, X. D. Chen, G. Rana, D. Popovic et al.,

M. A. Michl and J. , Singlet fission for dye-sensitized solar cells: Can a suitable sensitizer be found?, J. Am. Chem. Soc, vol.128, issue.51, pp.16546-16553, 2006.

A. A. Abdel-shafi and F. Wilkinson, Electronic to vibrational energy conversion and charge transfer contributions during quenching by molecular oxygen of electronically excited triplet states, Phys. Chem. Chem. Phys, vol.4, issue.2, pp.248-254, 2002.

R. Schmidt, Quantitative determination of (1)Sigma(+)(g) and (1)Delta(g) singlet oxygen in solvents very different polarity. General energy gap law for rate constants of electronic energy transfer to and from O-2 in the absence of charge-transfer interactions, J. Phys. Chem. A, issue.34, pp.2622-2628, 2006.

D. Y. Kondakov, T. D. Pawlik, T. K. Hatwar, and J. P. Spindler, Triplet annihilation exceeding spin statistical limit in highly efficient fluorescent organic light-emitting diodes, J. Appl. Phys, vol.106, issue.12, p.124510, 2009.

W. Y. Jia, Q. S. Chen, L. X. Chen, D. Yuan, J. Xiang et al., Molecular Spacing Modulated Conversion of Singlet Fission to Triplet Fusion in Rubrene-Based Organic LightEmitting Diodes at Ambient Temperature, J. Phys. Chem. C, issue.15, pp.8380-8386, 2016.

S. Bai and M. Barbatti, Divide to Conquer: A Kinetic Model for Singlet Oxygen Photosensitization
URL : https://hal.archives-ouvertes.fr/hal-02288768

, J. Chem. Theory Comput, vol.13, issue.11, pp.5528-5538, 2017.

S. Bai and M. Barbatti, Spatial Factors for Triplet Fusion Reaction of Singlet Oxygen Photosensitization, J. Phys. Chem. Lett, vol.8, pp.5456-5460, 2017.
URL : https://hal.archives-ouvertes.fr/hal-01774174

C. Schweitzer, Z. Mehrdad, A. Noll, E. W. Grabner, and R. Schmidt, Mechanism of photosensitized generation of singlet oxygen during oxygen quenching of triplet states and the general dependence of the rate constants and efficiencies of, )Sigma(+)(g)), O

. Sigma, g)) formation on sensitizer triplet state energy and oxidation potential, J. Phys. Chem. A, vol.107, issue.13, pp.2192-2198, 2003.

R. Schmidt, The Effect of Solvent Polarity on the Balance between Charge Transfer and Non

, Charge Transfer Pathways in the Sensitization of Singlet Oxygen by ??* Triplet States, J. Phys. Chem. A, issue.18, pp.5990-5997, 2006.

R. E. Merrifield, Theory of Magnetic Field Effects on the Mutual Annihilation of, Triplet Excitons J. Chem. Phys, vol.48, issue.9, p.4318, 1968.

J. Jortner, S. A. Rice, J. L. Katz, and S. Choi, Triplet Excitons in Crystals of Aromatic Molecules

, J. Chem. Phys, vol.42, pp.309-323, 1965.

S. R. Yost, J. Lee, M. W. Wilson, T. Wu, D. P. Mcmahon et al., A transferable model for singlet-fission kinetics, Nat. Chem, vol.6, issue.7, pp.492-497, 2014.

X. T. Feng, A. V. Luzanov, and A. I. Krylov, Fission of Entangled Spins: An Electronic Structure Perspective, J. Phys. Chem. Lett, vol.2013, issue.22, pp.3845-3852

C. H. Yang and C. P. Hsu, First-Principle Characterization for Singlet Fission Couplings, J. Phys

, Chem. Lett, vol.6, issue.10, pp.1925-1929, 2015.

J. J. Serrano-perez, G. Olaso-gonzalez, M. Merchan, and L. Serrano-andres, Singlet oxygen generation in PUVA therapy studied using electronic structure calculations, Chem. Phys, vol.360, issue.1-3, pp.85-96, 2009.

E. C. Greyson, B. R. Stepp, X. D. Chen, A. F. Schwerin, I. Paci et al.,

J. C. Johnson, A. J. Nozik, J. Michl, and M. A. Ratner, Singlet Exciton Fission for Solar Cell Applications Energy Aspects of Interchromophore Coupling, J. Phys. Chem. B, issue.45, pp.14223-14232, 2010.

M. B. Smith and J. Michl, Recent Advances in Singlet Fission, In Annual Review of Physical Chemistry, vol.64, pp.361-386, 2013.

D. Beljonne, H. Yamagata, J. L. Bredas, F. C. Spano, and Y. Olivier, Charge-Transfer Excitations Steer the Davydov Splitting and Mediate Singlet Exciton Fission in Pentacene, Phys. Rev. Lett, issue.22, p.226402, 2013.

N. Monahan and X. Y. Zhu, Charge Transfer-Mediated Singlet Fission, In Annual Review of Physical Chemistry, vol.66, pp.601-618, 2015.

A. Grofe, Z. Qu, D. G. Truhlar, H. Li, and J. Gao, Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory, J. Chem. Theory Comput, vol.13, issue.3, pp.1176-1187, 2017.

Q. Wu, C. Cheng, and T. Van-voorhis, Configuration interaction based on constrained density functional theory: A multireference method, J. Chem. Phys, vol.127, issue.16, p.164119, 2007.

Z. Varga, K. A. Parker, and D. G. Truhlar, Direct diabatization based on nonadiabatic couplings: the N/D method, Phys. Chem. Chem. Phys, vol.2018, issue.41, pp.26643-26659

T. Van-voorhis, T. Kowalczyk, B. Kaduk, L. P. Wang, C. L. Cheng et al., The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics, In Annual Review of Physical Chemistry, vol.61, 2010.

T. Karman, M. Besemer, A. Van-der-avoird, and G. C. Groenenboom, Diabatic states, nonadiabatic coupling, and the counterpoise procedure for weakly interacting open-shell molecules, J. Chem. Phys, vol.2018, issue.9, p.94105

S. L. Li, D. G. Truhlar, M. W. Schmidt, and M. S. Gordon, Model space diabatization for quantum photochemistry, J. Chem. Phys, vol.2015, issue.6, p.64106

N. Wittenbrink, F. Venghaus, D. Williams, and W. Eisfeld, A new approach for the development of diabatic potential energy surfaces: Hybrid block-diagonalization and diabatization by ansatz, J. Chem. Phys, vol.2016, issue.18, p.184108

J. E. Subotnik, E. C. Alguire, Q. Ou, B. R. Landry, and S. Fatehi, The requisite electronic structure theory to describe photoexcited nonadiabatic dynamics: nonadiabatic derivative couplings and diabatic electronic couplings, Acc. Chem. Res, vol.48, issue.5, pp.1340-1350, 2015.

Y. Xie, S. Jiang, J. Zheng, and Z. Lan, Construction of Vibronic Diabatic Hamiltonian for Excited

, State Electron and Energy Transfer Processes, J. Phys. Chem. A, vol.2017, issue.50, pp.9567-9578

A. B. Kolomeisky, X. T. Feng, and A. I. Krylov, A Simple Kinetic Model for Singlet Fission: A Role of Electronic and Entropic Contributions to Macroscopic Rates, J. Phys. Chem. C, issue.10, pp.5188-5195, 2014.

R. Crespo-otero and M. Barbatti, Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics, Chem. Rev, vol.118, issue.15, pp.7026-7068, 2018.
URL : https://hal.archives-ouvertes.fr/hal-02091892

H. Lischka, D. Nachtigallova, A. J. Aquino, P. G. Szalay, F. Plasser et al.,

M. Barbatti, Multireference Approaches for Excited States of Molecules, Chem. Rev, vol.118, issue.15, pp.7293-7361, 2018.
URL : https://hal.archives-ouvertes.fr/hal-01965456

A. F. Morrison and J. M. Herbert, Analytic derivative couplings and first-principles exciton/phonon coupling constants for an ab initio Frenkel-Davydov exciton model: Theory, implementation, and application to compute triplet exciton mobility parameters for crystalline tetracene, J. Chem. Phys, vol.2017, issue.22, p.224110

A. F. Morrison and J. M. Herbert, Evidence for Singlet Fission Driven by Vibronic Coherence in Crystalline Tetracene, J. Phys. Chem. Lett, vol.8, issue.7, pp.1442-1448, 2017.

S. S. Skourtis, C. R. Liu, P. Antoniou, A. M. Virshup, and D. N. Beratan, Dexter energy transfer pathways, Proc. Natl. Acad. Sci. U.S.A, vol.113, issue.29, pp.8115-8120, 2016.

D. L. Dexter, A Theory of Sensitized Luminescence in Solids, J. Chem. Phys, p.836, 1953.

J. Tang, Resonance effects on superexchange and sequential electron-transfer reactions due to energy-level crossing, Chem. Phys, vol.189, issue.3, pp.427-442, 1994.

A. Troisi and G. Orlandi, Hole Migration in DNA: a Theoretical Analysis of the Role of Structural Fluctuations, J. Phys. Chem. B, issue.8, pp.2093-2101, 2002.

F. Gajdos, S. Valner, F. Hoffmann, J. Spencer, M. Breuer et al.,

J. Blumberger, Ultrafast Estimation of Electronic Couplings for Electron Transfer between pi-Conjugated Organic Molecules, J. Chem. Theory Comput, vol.10, issue.10, pp.4653-4660, 2014.

R. Hoffmann, An Extended Hückel Theory. I. Hydrocarbons, J. Chem. Phys, vol.1963, issue.6, pp.1397-1412

D. L. Cheung and A. Troisi, Theoretical Study of the Organic Photovoltaic Electron Acceptor PCBM: Morphology, Electronic Structure, and Charge Localization, J. Phys. Chem. C, issue.48, pp.20479-20488, 2010.

X. T. Feng and A. I. Krylov, On couplings and excimers: lessons from studies of singlet fission in covalently linked tetracene dimers, Phys. Chem. Chem. Phys, vol.2016, issue.11, pp.7751-7761

W. L. Chan, T. C. Berkelbach, M. R. Provorse, N. R. Monahan, J. R. Tritsch et al.,

M. S. Reichman, D. R. Gao, J. L. Zhu, and X. Y. , The Quantum Coherent Mechanism for Singlet Fission: Experiment and Theory, Acc. Chem. Res, vol.46, issue.6, pp.1321-1329, 2013.

F. Mirjani, N. Renaud, N. Gorczak, and F. C. Grozema, Theoretical Investigation of Singlet Fission in Molecular Dimers: The Role of Charge Transfer States and Quantum Interference, J. Phys. Chem. C, issue.26, pp.14192-14199, 2014.

A. E. Reed, L. A. Curtiss, and F. Weinhold, Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint, Chem. Rev, vol.88, issue.6, pp.899-926, 1988.

R. Schmidt, Quantitative determination of 1 ?g + and 1 ?g singlet oxygen in solvents very different polarity. General energy gap law for rate constants of electronic energy transfer to and from O 2 in the absence of charge-transfer interactions, J. Phys. Chem. A, issue.34, pp.10369-10369, 2006.

M. J. Paterson, O. Christiansen, F. Jensen, and P. R. Ogilby, Invited review -Overview of theoretical and computational methods applied to the oxygen-organic molecule photosystem, Photochem. Photobiol, vol.82, issue.5, pp.1136-1160, 2006.

R. D. Scurlock, B. J. Wang, and P. R. Ogilby, Chemical reactivity of singlet sigma oxygen (b 1 ?g + ) in solution, J. Am. Chem. Soc, vol.118, issue.2, pp.388-392, 1996.

M. Bodesheim and R. Schmidt, Chemical reactivity of sigma singlet oxygen O2( 1 ?g + ), J. Phys. Chem