Theoretical Modeling of Singlet Fission, Chem. Rev, vol.118, issue.15, pp.7164-7207, 2018. ,
A Correlated Electron View of Singlet Fission, Acc. Chem. Res, vol.46, issue.6, pp.1339-1347, 2013. ,
Mechanism for Singlet Fission in Pentacene and Tetracene: From Single Exciton to Two Triplets, J. Am. Chem. Soc, issue.49, pp.19944-19952, 2011. ,
Singlet Fission, Chem. Rev, vol.2010, issue.11, pp.6891-6936 ,
,
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. ,
,
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. ,
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. ,
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. ,
Triplet annihilation exceeding spin statistical limit in highly efficient fluorescent organic light-emitting diodes, J. Appl. Phys, vol.106, issue.12, p.124510, 2009. ,
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. ,
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.
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
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 ,
g)) formation on sensitizer triplet state energy and oxidation potential, J. Phys. Chem. A, vol.107, issue.13, pp.2192-2198, 2003. ,
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.
Theory of Magnetic Field Effects on the Mutual Annihilation of, Triplet Excitons J. Chem. Phys, vol.48, issue.9, p.4318, 1968. ,
, Triplet Excitons in Crystals of Aromatic Molecules
, J. Chem. Phys, vol.42, pp.309-323, 1965.
A transferable model for singlet-fission kinetics, Nat. Chem, vol.6, issue.7, pp.492-497, 2014. ,
Fission of Entangled Spins: An Electronic Structure Perspective, J. Phys. Chem. Lett, vol.2013, issue.22, pp.3845-3852 ,
First-Principle Characterization for Singlet Fission Couplings, J. Phys ,
, Chem. Lett, vol.6, issue.10, pp.1925-1929, 2015.
Singlet oxygen generation in PUVA therapy studied using electronic structure calculations, Chem. Phys, vol.360, issue.1-3, pp.85-96, 2009. ,
,
Singlet Exciton Fission for Solar Cell Applications Energy Aspects of Interchromophore Coupling, J. Phys. Chem. B, issue.45, pp.14223-14232, 2010. ,
Recent Advances in Singlet Fission, In Annual Review of Physical Chemistry, vol.64, pp.361-386, 2013. ,
Charge-Transfer Excitations Steer the Davydov Splitting and Mediate Singlet Exciton Fission in Pentacene, Phys. Rev. Lett, issue.22, p.226402, 2013. ,
Charge Transfer-Mediated Singlet Fission, In Annual Review of Physical Chemistry, vol.66, pp.601-618, 2015. ,
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. ,
Configuration interaction based on constrained density functional theory: A multireference method, J. Chem. Phys, vol.127, issue.16, p.164119, 2007. ,
Direct diabatization based on nonadiabatic couplings: the N/D method, Phys. Chem. Chem. Phys, vol.2018, issue.41, pp.26643-26659 ,
The Diabatic Picture of Electron Transfer, Reaction Barriers, and Molecular Dynamics, In Annual Review of Physical Chemistry, vol.61, 2010. ,
Diabatic states, nonadiabatic coupling, and the counterpoise procedure for weakly interacting open-shell molecules, J. Chem. Phys, vol.2018, issue.9, p.94105 ,
Model space diabatization for quantum photochemistry, J. Chem. Phys, vol.2015, issue.6, p.64106 ,
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 ,
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. ,
, 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 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. ,
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
,
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
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 ,
Evidence for Singlet Fission Driven by Vibronic Coherence in Crystalline Tetracene, J. Phys. Chem. Lett, vol.8, issue.7, pp.1442-1448, 2017. ,
Dexter energy transfer pathways, Proc. Natl. Acad. Sci. U.S.A, vol.113, issue.29, pp.8115-8120, 2016. ,
A Theory of Sensitized Luminescence in Solids, J. Chem. Phys, p.836, 1953. ,
Resonance effects on superexchange and sequential electron-transfer reactions due to energy-level crossing, Chem. Phys, vol.189, issue.3, pp.427-442, 1994. ,
Hole Migration in DNA: a Theoretical Analysis of the Role of Structural Fluctuations, J. Phys. Chem. B, issue.8, pp.2093-2101, 2002. ,
,
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. ,
An Extended Hückel Theory. I. Hydrocarbons, J. Chem. Phys, vol.1963, issue.6, pp.1397-1412 ,
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. ,
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 ,
,
The Quantum Coherent Mechanism for Singlet Fission: Experiment and Theory, Acc. Chem. Res, vol.46, issue.6, pp.1321-1329, 2013. ,
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. ,
Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint, Chem. Rev, vol.88, issue.6, pp.899-926, 1988. ,
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. ,
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. ,
Chemical reactivity of singlet sigma oxygen (b 1 ?g + ) in solution, J. Am. Chem. Soc, vol.118, issue.2, pp.388-392, 1996. ,
Chemical reactivity of sigma singlet oxygen O2( 1 ?g + ), J. Phys. Chem ,