C. C. Martens and J. Fang, Semiclassical-Limit Molecular Dynamics on Multiple Electronic Surfaces, J. Chem. Phys, vol.106, pp.4918-4930, 1997.
DOI : 10.1063/1.473541

R. Kapral and G. Ciccotti, Mixed Quantum-Classical Dynamics, J. Chem. Phys, vol.110, pp.8919-8929, 1999.
DOI : 10.1063/1.478811

D. Mac-kernan, G. Ciccotti, and R. Kapral, ) Stock, G.; Thoss, M. Semiclassical Description of Nonadiabatic Quantum Dynamics, J. Phys. Chem. B, vol.112, issue.4, pp.578-581, 1997.

M. Thoss, G. Stock, M. Ben-nun, J. Quenneville, T. J. Martínez et al., Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics, J. Phys. Chem. A, vol.59, issue.6, pp.3305-3336, 1999.

I. Tavernelli, B. F. Curchod, I. Tavernelli, and U. Rothlisberger, Trajectory-Based Solution of the Nonadiabatic Quantum Dynamics Equations: An on-the-Fly Approach for Molecular Dynamics Simulations, Phys. Chem. Chem. Phys, vol.87, issue.9, pp.3231-3236, 2011.

F. Agostini, S. K. Min, A. Abedi, and E. K. Gross, Quantum-Classical Nonadiabatic Dynamics: Coupled-vs Independent-Trajectory Methods, J. Chem. Theory Comput, vol.12, pp.2127-2143, 2016.
DOI : 10.1021/acs.jctc.5b01180

URL : http://arxiv.org/pdf/1512.04638

S. Pratihar, X. Ma, Z. Homayoon, G. L. Barnes, and W. L. Hase, Direct Chemical Dynamics Simulations, J. Am. Chem. Soc, vol.139, pp.3570-3590, 2017.
DOI : 10.1021/jacs.6b12017

T. Nelson, S. Fernandez-alberti, A. E. Roitberg, and S. Tretiak, ) Brunk, E.; Rothlisberger, U. Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States, Acc. Chem. Res, vol.47, issue.13, pp.6217-6263, 2014.

L. Wang, R. Long, and O. V. Prezhdo, Time-Domain Ab Initio Modeling of Photoinduced Dynamics at Nanoscale Interfaces, Annu. Rev. Phys. Chem, vol.66, pp.549-579, 2015.

S. Hammes-schiffer, Proton-Coupled Electron Transfer: Moving Together and Charging Forward, J. Am. Chem. Soc, vol.137, pp.8860-8871, 2015.

F. De-carvalho, M. Bouduban, B. Curchod, and I. Tavernelli, Nonadiabatic Molecular Dynamics Based on Trajectories, vol.16, pp.62-85, 2014.

G. Stock and M. Thoss, Classical Description of Nonadiabatic Quantum Dynamics, Adv. Chem. Phys, 2005.

A. Kelly, T. E. Markland, G. A. Worth, M. A. Robb, and B. Lasorne, Solving the Time-Dependent Schrödinger Equation for Nuclear Motion in One Step: Direct Dynamics of Non-Adiabatic Systems, J. Chem. Phys, vol.106, pp.2077-2091, 2008.

M. Vacher, M. J. Bearpark, M. A. Robb, J. E. Subotnik, W. Ouyang et al., Direct methods for non-adiabatic dynamics: connecting the single-set variational multi-configuration Gaussian (vMCG) and Ehrenfest perspectives, Theor. Chem. Acc, vol.135, issue.21, pp.200-218, 2013.

F. D. Fuller and J. P. Ogilvie, Experimental Implementations of Two-Dimensional Fourier Transform Electronic Spectroscopy, Annu. Rev. Phys. Chem, vol.66, pp.667-690, 2015.

K. Bennett, M. Kowalewski, S. Mukamel, A. Stolow, and J. G. Underwood, Probing Electronic and Vibrational Dynamics in Molecules by Time-Resolved Photoelectron, Auger-Electron, and X-Ray Photon Scattering Spectroscopy, Adv. Chem. Phys, vol.177, issue.25, pp.497-584, 2008.

A. H. Zewail and . Femtochemistry, Past, present, and future, Pure Appl. Chem, vol.72, pp.2219-2231, 2000.

M. Barbatti, Nonadiabatic Dynamics with Trajectory Surface Hopping Method, WIREs: Comp. Mol. Sci, vol.1, pp.620-633, 2011.
DOI : 10.1002/wcms.64

URL : https://hal.archives-ouvertes.fr/hal-01415205

M. Barbatti and R. Crespo-otero, Surface Hopping Dynamics with DFT Excited States, Top. Curr. Chem, vol.368, pp.415-444, 2015.
DOI : 10.1007/128_2014_605

URL : https://hal.archives-ouvertes.fr/hal-01415144

J. E. Subotnik, A. Jain, B. Landry, A. Petit, W. Ouyang et al., Understanding the Surface Hopping View of Electronic Transitions and Decoherence, Annu. Rev. Phys. Chem, vol.67, pp.387-417, 2016.

T. Yonehara, K. Hanasaki, and K. Takatsuka, Fundamental Approaches to Nonadiabaticity: Toward a Chemical Theory beyond the Born-Oppenheimer Paradigm, Chem. Rev, vol.112, pp.499-542, 2011.

I. Tavernelli, Nonadiabatic Molecular Dynamics Simulations: Synergies between Theory and Experiments, Acc. Chem. Res, vol.48, pp.792-800, 2015.
DOI : 10.1021/ar500357y

A. M. Virshup, C. Punwong, T. V. Pogorelov, B. A. Lindquist, C. Ko et al., Photodynamics in Complex Environments: Ab Initio Multiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics, J. Phys. Chem. B, vol.113, pp.3280-3291, 2009.

M. F. Herman and J. C. Arce, A Semiclassical Surface Hopping Formalism for SolventInduced Vibrational Relaxation, Chem. Phys, vol.183, pp.335-350, 1994.

S. Hammes-schiffer and J. C. Tully, Proton Transfer in Solution: Molecular Dynamics with Quantum Transitions, J. Chem. Phys, vol.101, pp.4657-4667, 1994.

J. C. Tully, Mixed Quantum-Classical Dynamics. Faraday Discuss, vol.110, pp.407-419, 1998.

W. C. Swope, H. C. Andersen, P. H. Berens, K. R. Wilson, M. Barbatti et al., A Computer-Simulation Method for the Calculation of Equilibrium-Constants for the Formation of Physical Clusters of Molecules-Application to Small Water Clusters, Conical Intersections: Theory, Computation, vol.76, pp.415-462, 1982.

M. Vacher, D. Mendive-tapia, M. J. Bearpark, M. A. Robb, P. V. Parandekar et al., Full Quantum Vibrational Simulation of the Relaxation of the Cyanide Ion in Water Using the Ehrenfest Method with Quantum Corrections, Theor. Chem. Acc, vol.133, issue.39, pp.4657-4667, 1994.

J. C. Tully, Molecular-Dynamics with Electronic-Transitions, J. Chem. Phys, vol.93, pp.1061-1071, 1990.

E. Fabiano, T. W. Keal, and W. Thiel, Implementation of Surface Hopping Molecular Dynamics Using Semiempirical Methods, Chem. Phys, vol.349, pp.334-347, 2008.

P. Pechukas, Time-Dependent Semiclassical Scattering Theory. II. Atomic Collisions, Phys. Rev, vol.181, pp.174-185, 1969.

M. F. Herman and E. Kluk, A Semiclasical Justification for the Use of Non-Spreading Wavepackets in Dynamics Calculations, Chem. Phys, vol.91, pp.27-34, 1984.

A. W. Jasper, S. N. Stechmann, and D. G. Truhlar, Fewest-Switches with Time Uncertainty: A Modified Trajectory Surface-Hopping Algorithm with Better Accuracy for Classically Forbidden Electronic Transitions, J. Chem. Phys, vol.116, pp.5424-5431, 2002.

R. Kapral, Surface Hopping from the Perspective of Quantum-classical Liouville Dynamics, Chem. Phys, vol.481, pp.77-83, 2016.

C. C. Martens, B. R. Landry, M. J. Falk, and J. E. Subotnik, Communication: The Correct Interpretation of Surface Hopping Trajectories: How to Calculate Electronic Properties, J. Phys. Chem. Lett, vol.7, issue.50, p.211101, 2013.

J. R. Schmidt, P. V. Parandekar, J. C. Tully, A. Jain, M. F. Herman et al., Surface Hopping, Transition State Theory and Decoherence. I. Scattering Theory and Time-Reversibility, Adv. Chem. Phys, vol.129, issue.52, p.134106, 2002.

S. Yang and T. J. Martínez, Ab Initio Multiple Spawning: First Principles Dynamics Around Conical Intersections, Conical Intersections, pp.347-374, 2012.

T. J. Martinez and R. D. Levine, Dynamics of the Collisional Electron Transfer and Femtosecond Photodissociation of NaI on Ab Initio Electronic Energy Curves, Chem. Phys. Lett, vol.259, pp.252-260, 1996.

B. R. Smith, M. J. Bearpark, M. A. Robb, F. Bernardi, and M. Olivucci, Classical Wavepacket Dynamics through a Conical Intersection-Application to the S1/S0 Photochemistry of Benzene, Chem. Phys. Lett, vol.242, pp.27-32, 1995.

A. L. Thompson, C. Punwong, T. J. Martínez, M. D. Hack, A. M. Wensmann et al., Comparison of Full Multiple Spawning, Trajectory Surface Hopping, and Converged Quantum Mechanics for Electronically Nonadiabatic Dynamics, J. Chem. Phys, vol.370, issue.58, pp.22-506, 2001.

D. V. Makhov, W. J. Glover, T. J. Martinez, D. V. Shalashilin, O. V. Prezhdo et al., Evaluation of Quantum Transition Rates from QuantumClassical Molecular Dynamics Simulations, J. Chem. Phys, vol.107, issue.61, pp.5863-5878, 1997.

B. J. Schwartz, E. R. Bittner, O. V. Prezhdo, and P. J. Rossky, Quantum Decoherence and the Isotope Effect in Condensed Phase Nonadiabatic Molecular Dynamics Simulations, J. Chem. Phys, vol.104, pp.5942-5955, 1996.

J. E. Subotnik and N. Shenvi, Decoherence and Surface Hopping: When Can Averaging over Initial Conditions Help Capture the Effects of Wave Packet Separation?, J. Chem. Phys, 2011.

G. Granucci and M. Persico, Critical Appraisal of the Fewest Switches Algorithm for Surface Hopping, J. Chem. Phys, vol.126, pp.134114-134125, 2007.

T. Nelson, S. Fernandez-alberti, A. E. Roitberg, and S. Tretiak, Nonadiabatic Excited-State Molecular Dynamics: Treatment of Electronic Decoherence, J. Chem. Phys, vol.138, pp.224111-224124, 2013.

G. Granucci, M. Persico, A. Zoccante, W. Ouyang, J. E. Subotnik et al., Estimating the Entropy and Quantifying the Impurity of a Swarm of Surface-Hopping Trajectories: A New Perspective on Decoherence, J. Chem. Phys, vol.119, issue.67, pp.6489-6499, 2003.

A. V. Akimov, R. Long, O. V. Prezhdo, B. J. Schwartz, and P. J. Rossky, Aqueous Solvation Dynamics with a Quantum Mechanical Solute: Computer Simulation Studies of the Photoexcited Hydrated Electron, J. Chem. Phys, vol.140, issue.70, pp.6902-6916, 1994.

A. Jain, E. Alguire, and J. E. Subotnik, An Efficient, Augmented Surface Hopping Algorithm that Includes Decoherence for Use in Large-Scale Simulations, J. Chem. Theory Comput, vol.12, pp.5256-5268, 2016.

H. M. Jaeger, S. Fischer, O. V. Prezhdo, A. V. Akimov, and O. V. Prezhdo, Advanced Capabilities of the PYXAID Program: Integration Schemes, Decoherence Effects, Multiexcitonic States, and Field-Matter Interaction, J. Chem. Theory Comput, vol.137, issue.73, pp.789-804, 2012.

C. Y. Zhu, S. Nangia, A. W. Jasper, and D. G. Truhlar, Coherent Switching with Decay of Mixing: An Improved Treatment of Electronic Coherence for Non-Born-Oppenheimer Trajectories, J. Chem. Phys, vol.121, pp.7658-7670, 2004.

C. Zhu, A. W. Jasper, and D. G. Truhlar, Non-Born-Oppenheimer Trajectories with SelfConsistent Decay of Mixing, J. Chem. Phys, vol.120, pp.5543-5557, 2004.

C. Zhu, A. W. Jasper, D. G. Truhlar, B. R. Landry, J. E. Subotnik et al., Evolution of a Subsystem Controlled by Linear and Population-Driven Decay of Mixing with Decoherent and Coherent Switching, J. Chem. Theory Comput, vol.1, issue.77, p.134, 2005.

X. Gao, W. Thiel, J. Ha, I. S. Lee, and S. K. Min, Surface Hopping Dynamics beyond Nonadiabatic Couplings for Quantum Coherence, J. Phys. Chem. Lett, vol.95, issue.80, pp.1097-1104, 2017.

M. Ben-nun and T. J. Martí-nez, A Multiple Spawning Approach to Tunneling Dynamics, J. Chem. Phys, vol.112, pp.6113-6121, 2000.
DOI : 10.1063/1.481213

D. V. Makhov, T. J. Martinez, and D. V. Shalashilin, Toward Fully Quantum Modelling of Ultrafast Photodissociation Imaging Experiments. Treating Tunnelling in the Ab Initio Multiple Cloning Approach, Faraday Discuss, vol.194, pp.81-94, 2016.
DOI : 10.1039/c6fd00073h

URL : https://pubs.rsc.org/en/content/articlepdf/2016/fd/c6fd00073h

S. Nangia, A. W. Jasper, T. F. Iii, D. G. Truhlar, J. Zheng et al., Army Ants Algorithm for Rare Event Sampling of Delocalized Nonadiabatic Transitions by Trajectory Surface Hopping and the Estimation of Sampling Errors by the Bootstrap Method, J. Phys. Chem. Lett, vol.120, issue.84, pp.2039-2043, 2004.

X. Xu, J. Zheng, K. R. Yang, and D. G. Truhlar, Photodissociation Dynamics of Phenol: Multistate Trajectory Simulations including Tunneling, J. Am. Chem. Soc, vol.136, issue.87, pp.860-867, 1984.

J. Lu and Z. Zhou, Path Integral Molecular Dynamics with Surface Hopping for Thermal Equilibrium Sampling of Nonadiabatic Systems, J. Chem. Phys, p.154110, 2017.

V. Krishna, P. Shushkov, R. Li, and J. C. Tully, Path Integral Formulation for Quantum Nonadiabatic Dynamics and the Mixed Quantum Classical Limit, J. Chem. Phys, vol.126, issue.90, pp.22-549, 2007.

J. Lu, Z. Zhou, M. Persico, G. Granucci, M. Barbatti et al., Sensitivity of Femtosecond Quantum Dynamics and Control with Respect to Non-Adiabatic Couplings: Model Simulations for the Cis-Trans Isomerization of the Dideuterated Methaniminium Cation, 148, 064110. (92), vol.350, pp.145-153, 2008.

L. Wang and O. V. Prezhdo, Simple Solution to the Trivial Crossing Problem in Surface Hopping, J. Phys. Chem. Lett, vol.5, pp.713-719, 2014.

B. G. Levine, J. D. Coe, A. M. Virshup, T. J. Martinez, L. Spörkel et al., Implementation of Ab Initio Multiple Spawning in the MOLPRO Quantum Chemistry Package, J. Chem. Phys, vol.347, issue.96, p.144, 2008.

G. Granucci, M. Persico, A. Toniolo, F. Plasser, G. Granucci et al., Surface Hopping Dynamics Using a Locally Diabatic Formalism: Charge Transfer in the Ethylene Dimer Cation and Excited State Dynamics in the 2-Pyridone Dimer, J. Chem. Phys, vol.114, issue.98, pp.22-514, 2001.

S. Fernandez-alberti, A. E. Roitberg, T. Nelson, and S. Tretiak, Identification of Unavoided Crossings in Nonadiabatic Photoexcited Dynamics Involving Multiple Electronic States in Polyatomic Conjugated Molecules, J. Phys. Chem. Lett, vol.137, issue.100, pp.2351-2356, 2012.

M. Desouter-lecomte and J. C. Lorquet, Nonadiabatic Interactions in Unimolecular Decay

I. V. , Transition Probability as a Function of the Massey Parameter, J. Chem. Phys, vol.71, pp.4391-4403, 1979.

N. Shenvi, J. C. Tully, N. Shenvi, S. Roy, and J. C. Tully, Nonadiabatic Dynamics at Metal Surfaces: Independent Electron Surface Hopping with Phonon and Electron Thermostats, Faraday Discuss, vol.157, issue.103, p.174107, 2009.
DOI : 10.1039/c2fd20032e

S. Roy, N. Shenvi, and J. C. Tully, Dynamics of Open-Shell Species at Metal Surfaces, J. Phys. Chem. C, vol.113, pp.16311-16320, 2009.
DOI : 10.1021/jp811393w

L. Wang, D. Beljonne, M. Ruckenbauer, M. Barbatti, B. Sellner et al., Flexible Surface Hopping Approach to Model the Crossover from Hopping to Band-like Transport in Organic Crystals, J. Phys. Chem. Lett, vol.4, issue.106, pp.12585-12590, 2010.

J. Spencer, F. Gajdos, and J. Blumberger, FOB-SH: Fragment Orbital-Based Surface Hopping for Charge Carrier Transport in Organic and Biological Molecules and Materials, J. Chem. Theory Comput, vol.145, issue.108, pp.5719-5736, 2016.
DOI : 10.1063/1.4960144

P. Goyal, C. A. Schwerdtfeger, A. V. Soudackov, and S. Hammes-schiffer, Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer in a Solvated Phenol-Amine Complex, J. Phys. Chem. B, vol.119, pp.2758-2768, 2015.

C. Venkataraman, A. V. Soudackov, and S. Hammes-schiffer, Dynamics of Photoinduced Proton-Coupled Electron Transfer at Molecule-Semiconductor Interfaces: A Reduced Density Matrix Approach, J. Phys. Chem. C, vol.114, pp.487-496, 2009.

J. Morelli and S. Hammes-schiffer, Surface Hopping and Fully Quantum Dynamical Wavepacket Propagation on Multiple Coupled Adiabatic Potential Surfaces for Proton Transfer Reactions, Chem. Phys. Lett, vol.269, pp.161-170, 1997.

A. Kelly, R. Van-zon, J. Schofield, R. Kapral, P. J. Kuntz et al., Surface-Hopping Trajectory Calculations of Collision-Induced Dissociation Processes with and without Charge Transfer, J. Chem. Phys, vol.136, issue.113, pp.147-160, 1979.

D. P. Ali and W. H. Miller, Effect of Electronic Transition Dynamics on Iodine Atom Recombination in Liquids, J. Chem. Phys, vol.78, pp.6640-6645, 1983.

W. Hu, G. Lendvay, B. Maiti, and G. C. Schatz, Trajectory Surface Hopping Study of the O(P3) Plus Ethylene Reaction Dynamics, J. Phys. Chem. A, vol.112, pp.2093-2103, 2008.

L. Yu, C. Xu, Y. Lei, C. Zhu, and Z. Wen, Trajectory-Based Nonadiabatic Molecular Dynamics without Calculating Nonadiabatic Coupling in the Avoided Crossing Case: Trans?Cis Photoisomerization in Azobenzene, Phys. Chem. Chem. Phys, vol.16, pp.25883-25895, 2014.

L. Yue, L. Yu, C. Xu, Y. Lei, Y. Liu et al., Benchmark Performance of Global Switching versus Local Switching for Trajectory Surface Hopping Molecular Dynamics Simulation: Cis?Trans Azobenzene Photoisomerization, Proceedings of the Royal Society of London. Series A, vol.18, issue.118, pp.696-702, 1932.

C. Wittig, A. K. Belyaev, C. Lasser, and G. Trigila, Landau-Zener Type Surface Hopping Algorithms, J. Phys. Chem. B, vol.109, issue.120, p.224108, 2005.

W. Xie, W. Domcke, A. K. Belyaev, and O. V. Lebedev, ) Zhu, C.; Nakamura, H. The Two-state Linear Curve Crossing Problems Revisited. III. Analytical Approximations for Stokes Constant and Scattering Matrix: Nonadiabatic Tunneling Case, J. Chem. Phys, vol.147, issue.122, pp.6208-6222, 1993.

J. C. Tully and R. K. Preston, Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: Reaction of H + with D2, J. Chem. Phys, vol.55, pp.562-572, 1971.

N. C. Blais and D. G. Truhlar, Trajectory-Surface-Hopping Study of Na(3p 2 P) +H2 ? Na(3s 2 S ) +H2(v',j',?), J. Chem. Phys, vol.79, pp.1334-1342, 1983.

M. F. Herman, A Semiclassical Surface Hopping Propagator for Nonadiabatic Problems, J. Chem. Phys, vol.103, pp.8081-8097, 1995.

E. Fabiano, G. Groenhof, and W. Thiel, Approximate Switching Algorithms for Trajectory Surface Hopping, Chem. Phys, vol.351, pp.111-116, 2008.
DOI : 10.1016/j.chemphys.2008.04.003

R. Mitri?, J. Petersen, and V. Bona?i?-koutecký, Laser-Field-Induced Surface-Hopping Method for the Simulation and Control of Ultrafast Photodynamics, Phys. Rev. A, vol.79, pp.1-6, 2009.

M. Richter, P. Marquetand, J. González-vázquez, I. Sola, L. González et al., Ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings, J. Chem. Theory Comput, vol.7, pp.1253-1258, 2011.

A. V. Akimov, D. Trivedi, L. Wang, O. V. Prezhdo, L. Wang et al., Analysis of the Trajectory Surface Hopping Method from the Markov State Model Perspective, J. Chem. Theory Comput, vol.84, issue.131, pp.3598-3605, 2014.

A. V. Akimov and O. V. Prezhdo, Second-Quantized Surface Hopping, Phys. Rev. Lett, p.153003, 2014.
DOI : 10.1103/physrevlett.113.153003

L. Wang, A. Akimov, and O. V. Prezhdo, Recent Progress in Surface Hopping, pp.2011-2015
DOI : 10.1021/acs.jpclett.6b00710

, J. Phys. Chem. Lett, vol.7, pp.2100-2112, 2016.

G. A. Worth and L. S. Cederbaum, Beyond Born-Oppenheimer: Molecular Dynamics through a Conical Intersection, Annu. Rev. Phys. Chem, vol.55, pp.127-158, 2004.
DOI : 10.1146/annurev.physchem.55.091602.094335

A. Abedi, N. T. Maitra, and E. K. Gross, Exact Factorization of the Time-Dependent Electron-Nuclear Wave Function, Phys. Rev. Lett, p.123002, 2010.

A. Abedi, N. T. Maitra, and E. K. Gross, Correlated Electron-Nuclear Dynamics: Exact Factorization of the Molecular Wavefunction, Int. J. Quantum Chem, vol.137, issue.137, pp.237-242, 1975.

B. F. Curchod, F. Agostini, E. K. Gross, R. Requist, F. Tandetzky et al., An Exact Factorization Perspective on Quantum Interferences in Nonadiabatic Dynamics, J. Chem. Phys, vol.145, issue.139, p.42108, 2016.

S. K. Min, A. Abedi, K. S. Kim, E. K. Gross, F. Agostini et al., The Adiabatic Limit of the Exact Factorization of the ElectronNuclear Wave Function, Mixed Quantum-Classical Dynamics on the Exact Time-Dependent Potential Energy Surface: A Fresh Look at Non-Adiabatic Processes, vol.113, pp.3625-3640, 2013.

F. Agostini, A. Abedi, and E. K. Gross, Classical Nuclear Motion Coupled to Electronic Non-Adiabatic Transitions, J. Chem. Phys, p.214101, 2014.
DOI : 10.1063/1.4902225

URL : http://arxiv.org/pdf/1406.5126

A. Ali, A. Federica, E. K. Gross, S. K. Min, F. Agostini et al., Coupled-Trajectory Quantum-Classical Approach to Electronic Decoherence in Nonadiabatic Processes, Europhysics Letters, vol.106, issue.146, p.73001, 2014.

S. K. Min, F. Agostini, I. Tavernelli, and E. K. Gross, Ab Initio Nonadiabatic Dynamics with Coupled Trajectories: A Rigorous Approach to Quantum (De)Coherence, J. Phys. Chem. Lett, vol.8, pp.3048-3055, 2017.
DOI : 10.1021/acs.jpclett.7b01249

B. F. Curchod and F. Agostini, On the Dynamics through a Conical Intersection, J. Phys. Chem. Lett, vol.8, pp.831-837, 2017.
DOI : 10.1021/acs.jpclett.7b00043

URL : http://dro.dur.ac.uk/23607/1/23607.pdf

V. N. Gorshkov, S. Tretiak, D. Mozyrsky, A. White, S. Tretiak et al., Coupled Wave-Packets for Non-Adiabatic Molecular Dynamics: A Generalization of Gaussian Wave-Packet Dynamics to Multiple Potential Energy Surfaces, Nat Commun, vol.7, issue.150, pp.4905-4911, 2013.

E. J. Heller, Frozen Gaussians: A Very Simple Semiclassical Approximation, J. Chem. Phys, vol.75, pp.2923-2931, 1981.
DOI : 10.1063/1.442382

G. A. Worth, P. Hunt, M. A. Robb, G. A. Worth, H. D. Meyer et al., Nonadiabatic Dynamics: A Comparison of Surface Hopping Direct Dynamics with Quantum Wavepacket Calculations, Int. Rev. Phys. Chem, vol.107, issue.153, pp.569-606, 2003.

D. V. Shalashilin, Multiconfigurational Ehrenfest Approach to Quantum Coherent Dynamics in Large Molecular Systems. Faraday Discuss, vol.153, pp.105-116, 2011.
DOI : 10.1039/c1fd00034a

A. Kondorskiy and H. Nakamura, Semiclassical Theory of Electronically Nonadiabatic Chemical Dynamics: Incorporation of the Zhu-Nakamura Theory into the Frozen Gaussian Propagation Method, J. Chem. Phys, vol.120, pp.8937-8954, 2004.

S. Garashchuk, D. Dell'angelo, and V. A. Rassolov, 157) Gu, B.; Garashchuk, S. Quantum Dynamics with Gaussian Bases Defined by the Quantum Trajectories, J. Phys. Chem. A, vol.141, pp.3023-3031, 2014.

I. Burghardt, H. Meyer, and L. S. Cederbaum, Approaches to the Approximate Treatment of Complex Molecular Systems by the Multiconfiguration Time-Dependent Hartree Method, J. Chem. Phys, vol.111, pp.2927-2939, 1999.
URL : https://hal.archives-ouvertes.fr/hal-02021729

G. W. Richings, I. Polyak, K. E. Spinlove, G. A. Worth, I. Burghardt et al., Quantum Dynamics Simulations Using Gaussian Wavepackets: The vMCG Method, Int. Rev. Phys. Chem, vol.34, pp.269-308, 2015.
URL : https://hal.archives-ouvertes.fr/hal-01508593

J. N. Harvey, Understanding the Kinetics of Spin-Forbidden Chemical Reactions, Phys. Chem. Chem. Phys, vol.9, pp.331-343, 2007.

S. Bai and M. Barbatti, Divide-to-Conquer: A Kinetic Model for Singlet Oxygen Photosensitization, J. Chem. Theory Comput, vol.13, pp.5528-5538, 2017.

R. R. Zaari and S. A. Varganov, Nonadiabatic Transition State Theory and Trajectory Surface Hopping Dynamics: Intersystem Crossing Between 3 B1 and 1 A1 States of SiH2, J. Phys. Chem. A, vol.119, pp.1332-1338, 2015.

T. Helgaker, E. Uggerud, and H. J. Jensen, Integration of the classical equations of motion on ab initio molecular potential energy surfaces using gradients and Hessians: application to translational energy release upon fragmentation, J. Chem. Theory Comput, vol.173, pp.935-945, 1990.

A. Laio, M. Parrinello, A. Nijamudheen, and A. V. Akimov, Excited-State Dynamics in Two-Dimensional Heterostructures: SiR/TiO2 and GeR/TiO2 (R = H, Me) as Promising Photocatalysts, Proc. Natl. Acad. Sci. USA, vol.99, pp.6520-6532, 2002.

A. V. Akimov, Stochastic and Quasi-Stochastic Hamiltonians for Long-Time Nonadiabatic Molecular Dynamics, J. Phys. Chem. Lett, vol.8, pp.5190-5195, 2017.

M. Pollum, S. Jockusch, and C. E. Crespo-hernández, 4-Dithiothymine as a Potent UVA Chemotherapeutic Agent, J. Am. Chem. Soc, vol.2, pp.17930-17933, 2014.

S. Mai, P. Marquetand, L. González, F. Franco-de-carvalho, B. F. Curchod et al., Franco de Carvalho, F.; Tavernelli, I. Nonadiabatic Dynamics with Intersystem Crossings: A Time-Dependent Density Functional Theory Implementation, Int. J. Quantum Chem, vol.115, issue.170, p.224105, 2014.

G. Granucci, M. Persico, G. Spighi, G. Cui, W. Thiel et al., Corral, I. An Ab Initio Mechanism for Efficient Population of Triplet States in Cytotoxic Sulfur Substituted DNA Bases: The Case of 6Thioguanine, J. Chem. Phys, vol.137, issue.173, pp.2134-2136, 2012.

C. Carbogno, J. Behler, K. Reuter, A. Gross, B. F. Curchod et al., Ab Initio Multiple Spawning Method for Intersystem Crossing Dynamics: Spin-Forbidden Transitions between 3 B1 and 1 A1 States of GeH2, J. Phys. Chem. A, vol.144, issue.176, pp.2911-2919, 2010.

M. Pederzoli and J. Pittner, A New Approach to Molecular Dynamics with Non-adiabatic and Spin-orbit Effects with Applications to QM/MM Simulations of Thiophene and Selenophene, J. Chem. Phys, p.114101, 2017.

G. Spighi, M. Gaveau, J. Mestdagh, L. Poisson, B. Soep et al., Surface Hopping Investigation of Benzophenone Excited State Dynamics, Phys. Chem. Chem. Phys, vol.16, issue.180, pp.10499-10506, 2014.

M. Marazzi, S. Mai, D. Roca-sanjuán, M. G. Delcey, R. Lindh et al., Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by Surface-Hopping Dynamics, J. Phys. Chem. Lett, vol.7, pp.622-626, 2016.
URL : https://hal.archives-ouvertes.fr/hal-02186077

G. A. Jones, A. Acocella, and F. Zerbetto, On-the-Fly, Electric-Field-Driven, Coupled Electron-Nuclear Dynamics, J. Phys. Chem. A, vol.112, pp.9650-9656, 2008.

M. Fischer, J. Handt, R. Schmidt, I. Tavernelli, B. F. Curchod et al., Mixed Quantum-Classical Dynamics with Time-Dependent External Fields: A Time-Dependent Density-Functional-Theory Approach, Phys. Rev. A, vol.90, issue.184, p.52508, 2010.

Y. Han, Q. Meng, B. Rasulev, P. S. May, M. T. Berry et al., Photofragmentation of the Gas-Phase Lanthanum Isopropylcyclopentadienyl Complex: Computational Modeling vs Experiment, J. Phys. Chem. A, vol.119, pp.10838-10848, 2015.

J. Chen, Q. Meng, P. Stanley-may, M. T. Berry, and D. S. Kilin, Time-Dependent ExcitedState Molecular Dynamics of Photodissociation of Lanthanide Complexes for Laser-Assisted Metal-Organic Chemical Vapour Deposition, Mol. Phys, vol.112, pp.508-517, 2014.

J. Petersen and R. Mitri?, Electronic Coherence within the Semiclassical Field-Induced Surface Hopping Method: Strong Field Quantum Control in K2, Phys. Chem. Chem. Phys, vol.14, pp.8299-306, 2012.

M. I. Röhr, J. Petersen, M. Wohlgemuth, V. Bona?i?-koutecký, and R. Mitri?, Nonlinear Absorption Dynamics Using Field-Induced Surface Hopping: Zinc Porphyrin in Water, ChemPhysChem, vol.14, pp.1377-1386, 2013.

J. J. Bajo, J. González-vázquez, I. R. Sola, J. Santamaria, M. Richter et al., Mixed Quantum-Classical Dynamics in the Adiabatic Representation to Simulate Molecules Driven by Strong Laser Pulses, J. Phys. Chem. A, vol.116, pp.2800-2807, 2012.

H. L. Luk, J. Feist, J. J. Toppari, G. Groenhof, B. Mignolet et al., Communication: XFAIMS-EXxternal Field Ab Initio Multiple Spawning for Electron-Nuclear Dynamics Triggered by Short Laser Pulses, J. Chem. Theory Comput, vol.13, issue.191, p.145, 2016.

B. Mennucci, J. Rivail, M. Ruizlopez, X. Assfeld, M. W. Schmidt et al., ) Weingart, O. Combined Quantum and Molecular Mechanics (QM/MM) Approaches to Simulate Ultrafast Photodynamics in Biological Systems, Quantum Modeling of Complex Molecular Systems, vol.21, pp.233-266, 1998.

C. Angeli, On the Nature of the ? ? ?* Ionic Excited States: The V State of Ethene as a Prototype, J. Comput. Chem, vol.30, pp.1319-1333, 2009.

W. Wu, H. Zhang, B. Braïda, S. Shaik, and P. Hiberty, The V State of Ethylene: Valence Bond Theory Takes up the Challenge, Theor. Chem. Acc, vol.133, pp.1-13, 2014.
URL : https://hal.archives-ouvertes.fr/hal-01627701

J. J. Szymczak, M. Barbatti, and H. Lischka, Influence of the Active Space on CASSCF Nonadiabatic Dynamics Simulations, Int. J. Quantum Chem, vol.111, pp.3307-3315, 2011.
URL : https://hal.archives-ouvertes.fr/hal-01415198

B. Sellner, M. Barbatti, T. Müller, W. Domcke, and H. Lischka, Ultrafast Non-Adiabatic Dynamics of Ethylene Including Rydberg States, Mol. Phys, vol.111, pp.2439-2450, 2013.

S. F. Keller, M. Reiher, G. H. Booth, A. Alavi, A. Gruneis et al., Approaching Chemical Accuracy Using Full ConfigurationInteraction Quantum Monte Carlo: A Study of Ionization Potentials, CHIMIA International Journal for Chemistry, vol.68, pp.365-370, 2010.

C. Song, L. Wang, and T. J. Martínez, Automated Code Engine for Graphical Processing Units: Application to the Effective Core Potential Integrals and Gradients, J. Chem. Theory Comput, vol.12, pp.92-106, 2016.

A. V. Titov, I. S. Ufimtsev, N. Luehr, T. J. Martinez, E. G. Hohenstein et al., Analytic First Derivatives of Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction on Graphical Processing Units, J. Chem. Theory Comput, vol.9, issue.204, pp.14111-014111, 2013.

E. G. Hohenstein, N. Luehr, I. S. Ufimtsev, and T. J. Martínez, An Atomic Orbital-Based Formulation of the Complete Active Space Self-Consistent Field Method on Graphical Processing Units, J. Chem. Phys, vol.142, pp.224103-224103, 2015.

L. M. Frutos, T. Andruniow, F. Santoro, N. Ferre, and M. Olivucci, Tracking the ExcitedState Time Evolution of the Visual Pigment with Multiconfigurational Quantum Chemistry, Proc. Natl. Acad. Sci, vol.104, pp.7764-7769, 2007.

J. W. Snyder, R. M. Parrish, and T. J. Martínez, An Efficient, Empirical Correction for SA-CASSCF To Closely Approximate MS-CASPT2 Potential Energy Surfaces, J. Phys. Chem. Lett, vol.8, pp.2432-2437, 2017.

H. Werner, P. J. Knowles, P. G. Szalay, T. Müller, G. Gidofalvi et al., Multiconfiguration SelfConsistent Field and Multireference Configuration Interaction Methods and Applications, J. Chem. Phys, vol.89, issue.209, pp.108-181, 1988.

S. Chattopadhyay, R. K. Chaudhuri, U. S. Mahapatra, A. Ghosh, S. S. Ray et al., Lindh, R. Multiconfiguration Second-Order Perturbation Theory Approach to Strong Electron Correlation in Chemistry and Photochemistry, Wiley Interdisciplinary Reviews: Computational Molecular Science, vol.6, issue.211, pp.585-603, 2012.

H. Lischka, M. Dallos, and R. Shepard, Analytic MRCI Gradient for Excited States: Formalism and Application to the n-?* Valence-and n-(3s,3p) Rydberg States of Formaldehyde, Mol. Phys, vol.100, pp.1647-1658, 2002.

M. Dallos, H. Lischka, R. Shepard, D. R. Yarkony, P. G. Szalay et al., Analytic Evaluation of Nonadiabatic Coupling Terms at the MR-CI Level. II. Minima on the Crossing Seam: Formaldehyde and the Photodimerization of Ethylene, J. Chem. Phys, vol.120, issue.214, pp.7322-7329, 2004.

M. Barbatti, H. Lischka, T. S. Kuhlman, W. J. Glover, T. Mori et al., Nonadiabatic Deactivation of 9H-Adenine: A Comprehensive Picture Based on Mixed Quantum-Classical Dynamics, J. Am. Chem. Soc, vol.130, issue.216, pp.2808-2818, 2008.

L. Liu, J. Liu, and T. J. Martinez, Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans-Protonated Schiff Base, J. Phys. Chem. B, vol.120, pp.1940-1949, 2016.

H. L. Tao, B. G. Levine, and T. J. Martinez, Ab Initio Multiple Spawning Dynamics Using Multi-State Second-Order Perturbation Theory, J. Phys. Chem. A, vol.113, pp.13656-13662, 2009.

J. D. Coe, B. G. Levine, and T. J. Martínez, Ab Initio Molecular Dynamics of Excited-State Intramolecular Proton Transfer Using Multireference Perturbation Theory, J. Phys. Chem. A, vol.111, pp.11302-11310, 2007.

S. Mai, P. Marquetand, L. González, J. W. Park, and T. Shiozaki, Intersystem Crossing Pathways in the Noncanonical Nucleobase 2-Thiouracil: A Time-Dependent Picture, J. Chem. Theory Comput, vol.7, pp.2561-2570, 1978.

J. W. Park, T. Shiozaki, W. Weber, and W. Thiel, On-the-Fly CASPT2 Surface-Hopping Dynamics, Orthogonalization Corrections for Semiempirical Methods. Theor. Chem. Acc, vol.103, pp.495-506, 2000.

A. Koslowski, M. E. Beck, W. Thiel, S. Patchkovskii, A. Koslowski et al., Implementation of a General Multireference Configuration Interaction Procedure with Analytic Gradients in a Semiempirical Context Using the Graphical Unitary Group Approach, Theor. Chem. Acc, vol.24, issue.226, pp.84-89, 2003.

G. Granucci, A. Toniolo, A. Toniolo, M. Persico, and D. Pitea, Molecular Gradients for Semiempirical CI Wavefunctions with Floating Occupation Molecular Orbitals, Chem. Phys. Lett, vol.325, issue.228, pp.2790-2797, 2000.

P. Slavicek, T. J. Martinez, F. Bernardi, M. Olivucci, and M. A. Robb, Ab Initio Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction: An Efficient Approximation to CASSCF, J. Am. Chem. Soc, vol.132, issue.230, pp.1606-1616, 1992.

M. R. Silva-junior, W. ;. Thiel, . Om1, . Om2, . Om3 et al., Benchmark of Electronically Excited States for Semiempirical Methods: MNDO, AM1, PM3, vol.6, pp.1546-1564, 2010.

P. O. Dral, O. A. Von-lilienfeld, and W. Thiel, Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations, J. Chem. Theory Comput, vol.11, pp.2120-2125, 2015.

S. Grimme, M. Waletzke, I. Lyskov, M. Kleinschmidt, and C. M. Marian, ) Filatov, M. Spin-Restricted Ensemble-Referenced Kohn-sham Method: Basic Principles and Application to Strongly Correlated Ground and Excited States of Molecules, WIREs: Comp. Mol. Sci, vol.111, issue.234, pp.146-167, 1999.

E. Fromager, S. Knecht, H. J. Jensen, E. V. Beck, E. A. Stahlberg et al., A Graphical Unitary Group Approach-Based Hybrid Density Functional Theory Multireference Configuration Interaction Method, J. Chem. Phys, vol.138, pp.158-169, 2008.

L. Manni, G. Carlson, R. K. Luo, S. Ma, D. Olsen et al., Analytical Derivatives of The Individual State Energies In Ensemble Density Functional Theory Method. I. General Formalism, J. Chem. Theory Comput, vol.10, issue.239, pp.1899-1940, 2001.

A. D. Becke, M. Perspective-;-filatov, F. Liu, K. S. Kim, T. J. Martínez et al., Self-Consistent Implementation of Ensemble Density Functional Theory Method for Multiple Strongly Correlated Electron Pairs, Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems, vol.140, pp.66-73, 2014.

S. Klein, M. J. Bearpark, B. R. Smith, M. A. Robb, M. Olivucci et al., Mixed State 'On the Fly' Non-Adiabatic Dynamics: The Role of the Conical Intersection Topology, Chem. Phys. Lett, vol.292, pp.259-266, 1998.

T. Nelson, S. Fernandez-alberti, A. E. Roitberg, and S. Tretiak, Electronic Delocalization, Vibrational Dynamics, and Energy Transfer in Organic Chromophores, J. Phys. Chem. Lett, vol.8, pp.3020-3031, 2017.
DOI : 10.1021/acs.jpclett.7b00790

A. Tajti, P. G. Szalay, B. G. Levine, C. Ko, J. Quenneville et al., Shape of Multireference, Equation-ofMotion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection, J. Chem. Theory Comput, vol.131, issue.250, pp.3074-3084, 2006.

E. Tapavicza, I. Tavernelli, U. Rothlisberger, C. Filippi, M. E. Casida et al., Excitation Energy Transfer and Carotenoid Radical Cation Formation in Light Harvesting Complexes-a Theoretical Perspective, Construction Methods for Ground-and Excited-State Reaction Paths and the Conical-Intersection Seam of a Retinal-Chromophore Model, vol.11, pp.738-746, 2008.

L. Stojanovi?, S. Bai, J. Nagesh, A. Izmaylov, R. Crespo-otero et al., Adapting Algebraic Diagrammatic Construction Schemes for the Polarization Propagator to Problems with Multi-Reference Electronic Ground States Exploiting the Spin-Flip Ansatz, Modern Electronic Structure Theory Part II, vol.21, pp.857-990, 1995.

K. Sneskov and O. Christiansen, Excited State Coupled Cluster Methods. WIREs: Comp. Mol. Sci, vol.2, pp.566-584, 2012.

C. Hättig, Beyond Hartree-Fock: MP2 and Coupled-Cluster Methods for large systems, pp.1-34, 2006.

C. Hättig, Structure Optimizations for Excited States with Correlated Second-Order Methods: CC2 and ADC(2), Adv. Quantum Chem, 2005.

F. Plasser, R. Crespo-otero, M. Pederzoli, J. Pittner, H. Lischka et al., Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study, J. Chem. Theory Comput, vol.10, pp.1395-1405, 2014.
DOI : 10.1021/ct4011079

A. B. Trofimov and J. Schirmer, 265) Trofimov, A. B.; Schirmer, J. Polarization Propagator Study of Electronic Excitation in Key Heterocyclic Molecules I, J. Phys. B: At., Mol. Opt. Phys, vol.28, pp.153-170, 1995.

A. Dreuw and M. Wormit, The Algebraic Diagrammatic Construction Scheme for the Polarization Propagator for the Calculation of Excited States, WIREs: Comp. Mol. Sci, vol.5, pp.82-95, 2015.

J. H. Starcke, M. Wormit, J. Schirmer, A. Dreuw, P. H. Harbach et al., The Third-Order Algebraic Diagrammatic Construction Method (ADC(3)) for the Polarization Propagator for Closed-Shell Molecules: Efficient Implementation and Benchmarking, J. Chem. Phys, vol.329, issue.268, p.64113, 2006.

J. Wenzel, M. Wormit, A. Dreuw, M. A. Kochman, M. Pola et al., Calculating Core-Level Excitations and X-Ray Absorption Spectra of Medium-Sized Closed-Shell Molecules with the Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator, J. Comput. Chem, vol.35, pp.6200-6215, 1900.

M. A. Kochman, A. Tajti, C. A. Morrison, and R. J. Miller, Early Events in the Nonadiabatic Relaxation Dynamics of 4-( N , N-Dimethylamino)benzonitrile, J. Chem. Theory Comput, vol.11, pp.1118-1128, 2015.

R. Szabla, R. W. Gora, and J. Sponer, Ultrafast Excited-State Dynamics of Isocytosine, Phys. Chem. Chem. Phys, vol.18, pp.20208-20218, 2016.

A. Prlj, B. F. Curchod, and C. Corminboeuf, Excited State Dynamics of Thiophene and Bithiophene: New Insights into Theoretically Challenging Systems, Phys. Chem. Chem. Phys, vol.17, pp.14719-14749, 2015.

S. Chaiwongwattana, M. Sapunar, A. Ponzi, P. Decleva, N. Do?li? et al., Photorelaxation of Imidazole and Adenine via Electron-Driven Proton Transfer along H2O Wires, Faraday Discuss. Chem. Soc, vol.119, issue.275, pp.237-251, 2015.

M. Barbatti, Photorelaxation Induced by Water-Chromophore Electron Transfer, J. Am. Chem. Soc, vol.136, pp.10246-10249, 2014.
DOI : 10.1021/ja505387c

R. Szabla, J. ?poner, and R. W. Góra, Electron-Driven Proton Transfer Along H2O Wires Enables Photorelaxation of ??* States in Chromophore-Water Clusters, J. Phys. Chem. Lett, vol.6, pp.1467-1471, 2015.

J. Thisuwan, S. Chaiwongwattana, M. Sapunar, K. Sagarik, and N. Do?li?, Photochemical Deactivation Pathways of Microsolvated Hydroxylamine, J. Photochem. Photobiol. A, vol.328, pp.10-15, 2016.

M. Dommett and R. Crespo-otero, Excited State Proton Transfer in 2?-Hydroxychalcone Derivatives, Phys. Chem. Chem. Phys, vol.19, pp.2409-2416, 2017.

R. Crespo-otero, N. Kungwan, and M. Barbatti, Stepwise Double Excited-State Proton Transfer Is Not Possible in 7-Azaindole Dimer, Chem. Sci, vol.6, pp.5762-5767, 2015.
DOI : 10.1039/c5sc01902h

URL : https://hal.archives-ouvertes.fr/hal-01415162

A. Prlj, M. E. Sandoval-salinas, D. Casanova, D. Jacquemin, and C. Corminboeuf, LowLying ??* States of Heteroaromatic Molecules: A Challenge for Excited State Methods, J. Chem. Theory Comput, vol.12, pp.2652-2660, 2016.
URL : https://hal.archives-ouvertes.fr/hal-02141559

E. F. Kjønstad, R. H. Myhre, T. J. Martínez, H. Koch, D. Lefrancois et al., The Spin-Flip Variant of the Algebraic-Diagrammatic Construction Yields the Correct Topology of S1/S0 Conical Intersections, J. Chem. Theory Comput, vol.147, issue.283, pp.4436-4441, 2017.

C. L. Janssen and I. M. Nielsen, New Diagnostics for Coupled-Cluster and Møller-Plesset Perturbation Theory, Chem. Phys. Lett, vol.290, pp.423-430, 1998.

I. M. Nielsen, C. L. Janssen, M. Sapunar, A. Ponzi, S. Chaiwongwattana et al., Double-Substitution-Based Diagnostics for CoupledCluster and Møller-plesset Perturbation Theory, Phys. Chem. Chem. Phys, vol.310, issue.286, pp.19012-19020, 1999.

S. M. Parker, S. Roy, and F. Furche, Unphysical Divergences in Response Theory, J. Chem. Phys, p.134105, 2016.

A. Dreuw and M. Head-gordon, Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules, 289) Casida, M. E.; Huix-Rotllant, M. Progress in Time-Dependent Density-Functional Theory, vol.105, pp.287-323, 2005.

X. Li, S. M. Smith, A. N. Markevitch, D. A. Romanov, R. J. Levis et al., A Time-Dependent Hartree-Fock Approach for Studying the Electronic Optical Response of Molecules in Intense Fields, Phys. Chem. Chem. Phys, vol.7, pp.233-239, 2005.

G. Chen, S. Mukamel, D. Beljonne, and J. L. Brédas, The Coupled Electronic Oscillators vs the Sum-over-States Pictures for the Optical Response of Octatetraene, J. Chem. Phys, vol.104, pp.5406-5414, 1996.

S. Tretiak, S. Mukamel, T. Nelson, S. Fernandez-alberti, V. Chernyak et al., Density Matrix Analysis and Simulation of Electronic Excitations in Conjugated and Aggregated Molecules, J. Phys. Chem. B, vol.102, issue.293, pp.54108-54120, 2002.

M. Casida, I. Part, C. , D. W. Ed, and . Scientific, Exchange and Correlation Kernels at the Resonance Frequency: Implications for Excitation Energies in Density-Functional Theory, Recent advances in density functional methods, vol.82, pp.4416-4419, 1995.

M. A. Marques and E. K. Gross, Time-Dependent Density Functional Theory, Annu. Rev. Phys. Chem, vol.55, pp.427-455, 2004.
URL : https://hal.archives-ouvertes.fr/hal-00438357

S. Hirata and M. Head-gordon, Time-Dependent Density Functional Theory within the Tamm-dancoff Approximation, Chem. Phys. Lett, vol.314, pp.291-299, 1999.

B. F. Curchod, U. Rothlisberger, and I. Tavernelli, Trajectory-Based Nonadiabatic Dynamics with Time-Dependent Density Functional Theory, vol.14, pp.1314-1340, 2013.

Y. Shao, M. Head-gordon, and A. I. Krylov, The Spin-flip Approach within Time-Dependent Density Functional Theory: Theory and Applications to Diradicals, J. Chem. Phys, vol.118, pp.4807-4818, 2003.

X. Xu, K. R. Yang, and D. G. Truhlar, Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms, J. Chem. Theory Comput, vol.10, pp.2070-2084, 2014.

Y. Harabuchi, K. Keipert, F. Zahariev, T. Taketsugu, and M. S. Gordon, Dynamics Simulations with Spin-Flip Time-Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of cis-Stilbene in ??* States, J. Phys. Chem. A, vol.118, pp.11987-11998, 2014.

M. J. Peach, T. Helgaker, P. Salek, T. W. Keal, O. B. Lutnaes et al., Assessment of a Coulomb-Attenuated Exchange-Correlation Energy Functional, Phys. Chem. Chem. Phys, vol.8, pp.558-562, 2005.

A. Dreuw, J. L. Weisman, and M. Head-gordon, Long-Range Charge-Transfer Excited States in Time-Dependent Density Functional Theory Require Non-Local Exchange, J. Chem. Phys, vol.119, pp.2943-2946, 2003.

M. Hellgren, E. K. Gross, I. Rivalta, A. Nenov, G. Cerullo et al., Discontinuities of the Exchange-Correlation Kernel and Charge-Transfer Excitations in Time-Dependent Density-Functional Theory, Int. J. Quantum Chem, vol.85, issue.306, pp.5970-5980, 2012.

T. Yanai, D. P. Tew, and N. C. Handy, A New Hybrid Exchange-Correlation Functional Using the Coulomb-Attenuating Method (CAM-B3LYP), Chem. Phys. Lett, vol.393, pp.51-57, 2004.

J. Chai and M. Head-gordon, Systematic Optimization of Long-Range Corrected Hybrid Density Functionals, J. Chem. Phys, vol.128, pp.84106-84121, 2008.

M. E. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub, Molecular Excitation Energies to High-Lying Bound States from Time-Dependent density-Functional response theory: Characterization and Correction of the time-Dependent local density approximation Ionization Threshold, J. Chem. Phys, vol.108, pp.4439-4449, 1998.

L. Stojanovi?, A. O. Alyoubi, S. G. Aziz, R. H. Hilal, and M. Barbatti, UV Excitations of Halons, J. Chem. Phys, p.184306, 2016.

P. Duffy, D. P. Chong, M. E. Casida, and D. R. Salahub, Assessment of Kohn-Sham DensityFunctional Orbitals as Approximate Dyson Orbitals for the Calculation of Electron-MomentumSpectroscopy Scattering Cross Sections, Phys. Rev. A, p.4707, 1994.

S. Hirata, C. Zhan, E. Aprà, T. L. Windus, D. A. Dixon et al., Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials for Time-Dependent Density Functional Theory, J. Phys. Chem. A, vol.107, issue.314, pp.7260-7268, 1998.

M. Gaus, Q. Cui, and M. Elstner, Density Functional Tight Binding: Application to Organic and Biological Molecules, Wiley Interdisciplinary Reviews: Computational Molecular Science, vol.4, pp.49-61, 2014.

M. Elstner and G. Seifert, Density Functional Tight Binding, Philos. Trans. R. Soc. London, A, p.372, 2014.

A. Domínguez, B. Aradi, T. Frauenheim, V. Lutsker, and T. A. Niehaus, Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach, J. Chem. Theory Comput, vol.9, pp.4901-4914, 2013.

J. J. Kranz, M. Elstner, B. Aradi, T. Frauenheim, V. Lutsker et al., Time-Dependent Extension of the Long-Range Corrected Density Functional Based TightBinding Method, J. Chem. Theory Comput, vol.13, pp.1737-1747, 2017.

V. Lutsker, B. Aradi, T. A. Niehaus, R. Mitri?, U. Werner et al., Implementation and Benchmark of a Long-Range Corrected Functional in the Density Functional Based Tight-Binding Method, J. Phys. Chem. A, vol.143, issue.321, pp.12700-12705, 2009.

L. Stojanovi?, S. G. Aziz, R. H. Hilal, F. Plasser, T. A. Niehaus et al., Nonadiabatic Dynamics of Cycloparaphenylenes with TD-DFTB Surface Hopping, J. Chem. Theory Comput, vol.13, pp.5846-5860, 2017.

N. Kungwan, F. Plasser, A. J. Aquino, M. Barbatti, P. Wolschann et al., The Effect of Hydrogen Bonding on the Excited-State Proton Transfer in 2-(2'Hydroxyphenyl)Benzothiazole: A TDDFT Molecular Dynamics Study, Phys. Chem. Chem. Phys, vol.14, pp.9016-9025, 2012.

D. Fazzi, M. Barbatti, W. Thiel, R. Crespo-otero, M. Barbatti et al., Unveiling the Role of Hot Charge-Transfer States in Molecular Aggregates via Nonadiabatic Dynamics, S. Ultrafast Dynamics of UV-Excited Imidazole. ChemPhysChem, vol.138, issue.325, pp.3365-3375, 2011.
URL : https://hal.archives-ouvertes.fr/hal-01415140

B. Marchetti and T. N. Karsili, Theoretical Insights into the Photo-Protective Mechanisms of Natural Biological Sunscreens: Building Blocks of Eumelanin and Pheomelanin, Phys. Chem. Chem. Phys, vol.18, pp.3644-3658, 2016.

C. Cisneros, T. Thompson, N. Baluyot, A. C. Smith, and E. Tapavicza, The Role of Tachysterol in Vitamin D Photosynthesis-a Non-Adiabatic Molecular Dynamics Study, Phys. Chem. Chem. Phys, vol.19, pp.5763-5777, 2017.

M. Mali?, N. Do?li?, D. Tuna, N. Do?li?, M. Mali? et al., Nonradiative Relaxation Mechanisms of UV Excited Phenylalanine Residues: A Comparative Computational Study, J. Phys. Chem. B, vol.22, issue.329, pp.2112-2124, 2015.

J. Jankowska, M. Barbatti, J. Sadlej, and A. L. Sobolewski, Tailoring the Schiff Base Photoswitching-a Non-adiabatic Molecular Dynamics Study of Substituent Effect on Excited State Proton Transfer, Phys. Chem. Chem. Phys, vol.19, pp.5318-5325, 2017.
URL : https://hal.archives-ouvertes.fr/hal-01774190

J. Novak, M. Mali?, A. Prlj, I. Ljubi?, O. Kühn et al., Photoinduced Dynamics of Formic Acid Monomers and Dimers: The Role of the Double Hydrogen Bond, J. Phys. Chem. A, vol.116, pp.11467-11475, 2012.

G. Pereira-rodrigues, E. Ventura, S. A. Do-monte, and M. Barbatti, Photochemical Deactivation Process of HCFC-133a (C2H2F3Cl): A Nonadiabatic Dynamics Study, J. Phys. Chem. A, vol.118, pp.12041-12049, 2014.

R. Crespo-otero, M. Barbatti, I. Cr-;-tavernelli, B. F. Curchod, and U. Rothlisberger, Nonadiabatic Molecular Dynamics with Solvent Effects: A LR-TDDFT QM/MM Study of Ruthenium (II) Tris (Bipyridine) in Water, J. Chem. Phys, vol.134, issue.334, pp.101-109, 2011.

G. Capano, T. J. Penfold, M. Chergui, I. Tavernelli, M. Muuronen et al., Photophysics of a Copper Phenanthroline Elucidated by Trajectory and Wavepacket-Based Quantum Dynamics: A Synergetic Approach, /C7CP00436B. (336), vol.8, pp.2179-2183, 2017.

C. Wiebeler, F. Plasser, G. J. Hedley, A. Ruseckas, I. D. Samuel et al., Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad, J. Phys. Chem. Lett, vol.8, pp.1086-1092, 2017.

K. Yabana and G. F. Bertsch, Time-Dependent Local-Density Approximation in Real Time, Phys. Rev. B, vol.54, pp.4484-4487, 1996.

A. Rubio, J. A. Alonso, X. Blase, and S. G. Louie, Theoretical Models for the Optical Properties of Clusters and Nanostructures, Int. J. Mod. Phys. B, vol.11, pp.2727-2776, 1997.

X. Andrade, A. Castro, D. Zueco, J. L. Alonso, P. Echenique et al., Modified Ehrenfest Formalism for Efficient Large-Scale ab initio Molecular Dynamics, J. Chem. Theory Comput, vol.5, pp.728-742, 2009.

O. Sugino and Y. Miyamoto, Density-Functional Approach to Electron Dynamics: Stable Simulation under a Self-Consistent Field, Phys. Rev. B, vol.59, pp.2579-2586, 1999.

A. Ojanperä, V. Havu, L. Lehtovaara, M. Puska, X. S. Li et al., Nonadiabatic Ehrenfest Molecular Dynamics within the Projector Augmented-Wave Method, J. Chem. Phys, vol.136, issue.343, p.84106, 2005.

T. Akama, H. Nakai, X. Short-;-lopez-lozano, H. Barron, C. Mottet et al., Modeling Fast Electron Dynamics with Real-Time TimeDependent Density Functional Theory: Application to Small Molecules and Chromophores, Time Fourier Transform Analysis of Real-Time TimeDependent Hartree-fock and Time-Dependent Density Functional Theory Calculations with Gaussian Basis Functions, vol.132, pp.1344-1355, 2010.

D. Mendive-tapia, M. Vacher, M. J. Bearpark, and M. A. Robb, Coupled electron-nuclear dynamics: Charge migration and charge transfer initiated near a conical intersection, J. Chem. Phys, p.44110, 2013.

Y. Lei, S. Yuan, Y. Dou, Y. Wang, and Z. Wen, Detailed Dynamics of the Nonradiative Deactivation of Adenine: A Semiclassical Dynamics Study, J. Phys. Chem. A, vol.112, pp.8497-8504, 2008.

C. F. Craig, W. R. Duncan, O. V. Prezhdo, and . Trajectory, Surface Hopping in the TimeDependent Kohn-Sham Approach for Electron-Nuclear Dynamics, Phys. Rev. Lett, p.163001, 2005.

S. A. Fischer, B. F. Habenicht, A. B. Madrid, W. R. Duncan, O. V. Prezhdo et al., Regarding the Validity of the Time-Dependent Kohn-sham Approach for Electron-Nuclear Dynamics via Trajectory Surface Hopping, J. Chem. Theory Comput, vol.134, issue.351, pp.10653-10662, 2011.

R. Long, D. Casanova, W. Fang, O. V. Prezhdo, Q. Peng et al., Donor-Acceptor Interaction Determines the Mechanism of Photoinduced Electron Injection from Graphene Quantum Dots into TiO2: ?-Stacking Supersedes Covalent Bonding, Phys. Chem. Chem. Phys, vol.139, issue.354, pp.14207-14216, 2012.

S. Pal, D. J. Trivedi, A. V. Akimov, B. Aradi, T. Frauenheim et al., Nonadiabatic Molecular Dynamics for Thousand Atom Systems: A Tight-Binding Approach toward PYXAID, J. Chem. Theory Comput, vol.12, pp.1436-1448, 2016.

N. T. Maitra and N. L. Doltsinis, On Correlated Electron-Nuclear Dynamics Using Time-Dependent Density Functional Theory, Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, vol.125, pp.377-397, 2002.

N. L. Doltsinis, D. Marx, R. Car, and M. Parrinello, Unified Approach for Molecular Dynamics and Density-Functional Theory, Phys. Rev. Lett, vol.88, issue.359, pp.2471-2474, 1985.

V. Chernyak, S. Mukamel, R. Density-;-send, F. Furche, I. Tavernelli et al., First-Order Nonadiabatic Couplings from Time-Dependent Hybrid Density Functional Response Theory: Consistent Formalism, Implementation, and Performance, Matrix Representation of Nonadiabatic Couplings in Time-Dependent Density Functional (TDDFT) Theories, vol.112, p.131, 2000.

R. Baer, Non-Adiabatic Couplings by Time-Dependent Density Functional Theory, Chem. Phys. Lett, vol.364, pp.75-79, 2002.

C. Hu, H. Hirai, and O. Sugino, Nonadiabatic Couplings from Time-Dependent Density Functional Theory: Formulation in the Casida Formalism and Practical Scheme within Modified Linear Response, J. Chem. Phys, p.64103, 2007.

C. Hu, O. Sugino, and Y. Tateyama, All-Electron Calculation of Nonadiabatic Couplings from Time-Dependent Density Functional Theory: Probing with the Hartree-fock Exact Exchange, J. Chem. Phys, p.114101, 2009.

C. Hu, O. Sugino, K. Watanabe, Q. Ou, G. D. Bellchambers et al., Performance of Tamm-Dancoff Approximation on Nonadiabatic Couplings by Time-Dependent Density Functional Theory, Non-Adiabatic Dynamics of Pyrrole: Dependence of Deactivation Mechanisms on the Excitation Energy. Chem. Phys, vol.140, issue.368, pp.26-34, 2010.

J. Pittner, H. Lischka, M. Barbatti, E. Tapavicza, I. Tavernelli et al., Bona?i?-Koutecký, V. Nonadiabatic Dynamics within the Time Dependent Density Functional Theory: Ultrafast Photodynamics in Pyrazine, Phys. Rev. Lett, vol.356, issue.371, pp.319-324, 2007.

X. Gao, S. Bai, D. Fazzi, T. Niehaus, M. Barbatti et al., Evaluation of Spin-Orbit Couplings with Linear-Response Time-Dependent Density Functional Methods, J. Chem. Theory Comput, vol.13, pp.515-524, 2017.
URL : https://hal.archives-ouvertes.fr/hal-02289369

R. Mitric, V. Bonacic-koutecky, J. Pittner, H. Lischka, R. Cimiraglia et al., Ab Initio Nonadiabatic Dynamics Study of Ultrafast Radiationless Decay over Conical Intersections Illustrated on the Na3F Cluster, J. Chem. Phys, vol.125, issue.375, pp.357-363, 1980.

T. J. Martínez, Ab Initio Molecular Dynamics around a Conical Intersection: Li(2p) + H2, Chem. Phys. Lett, vol.272, pp.139-147, 1997.

G. Groenhof, M. Bouxin-cademartory, B. Hess, S. P. Devisser, H. J. Berendsen et al., Photoactivation of the Photoactive Yellow Protein: Why Photon Absorption Triggers a Trans-to-Cis Isomerization of the Chromophore in the, Protein. J. Am. Chem. Soc, vol.126, pp.4228-4233, 2004.

O. Weingart, I. Schapiro, and V. Buss, Photochemistry of Visual Pigment Chromophore Models by Ab Initio Molecular Dynamics, J. Phys. Chem. B, vol.111, pp.3782-3788, 2007.

R. Mitri?, U. Werner, V. Bona?i?-koutecký, P. Löwdin, F. Plasser et al., Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction. Phys. Rev. 1955, 97, 1474, J. Chem. Theory Comput, vol.129, issue.380, pp.1207-1219, 2008.

T. Thorsteinsson and D. L. Cooper, Exact Transformations of CI Spaces, VB Representations of CASSCF Wavefunctions and the Optimization of VB Wavefunctions, Theor. Chim. Acta, vol.94, pp.233-245, 1996.

P. Å. Malmqvist, Calculation of Transition Density Matrices by Nonunitary Orbital Transformations, Int. J. Quantum Chem, vol.30, pp.479-494, 1986.

I. G. Ryabinkin, J. Nagesh, and A. F. Izmaylov, Fast Numerical Evaluation of TimeDerivative Nonadiabatic Couplings for Mixed Quantum-Classical Methods, J. Phys. Chem. Lett, vol.6, pp.4200-4203, 2015.

A. J. Atkins and L. González, Trajectory Surface-Hopping Dynamics Including Intersystem Crossing in [Ru(bpy)3] 2+, J. Phys. Chem. Lett, vol.8, pp.3840-3845, 2017.

F. Dinkelbach, M. Kleinschmidt, C. M. Marian, R. Mitri?, J. Petersen et al., Time-Resolved Femtosecond Photoelectron Spectroscopy by Field-Induced Surface Hopping, J. Chem. Theory Comput, vol.13, issue.387, pp.3755-3765, 2011.

I. Tavernelli, E. Tapavicza, U. Rothlisberger, A. Humeniuk, M. Wohlgemuth et al., Nonadiabatic Coupling Vectors within Linear Response Time-Dependent Density Functional Theory, J. Chem. Theory Comput, vol.130, issue.389, pp.5037-5049, 2009.

M. Barbatti and R. Crespo-otero, Surface Hopping Dynamics with DFT Excited States, Density-Functional Methods for Excited States, pp.415-444, 2016.
URL : https://hal.archives-ouvertes.fr/hal-01415144

J. P. Bergsma, P. H. Berens, K. R. Wilson, D. R. Fredkin, E. J. Heller et al., Conical Intersection Dynamics of the Primary Photoisomerization Event in Vision, Cytosine Reveal Multiple Intrinsic Subpicosecond Pathways. ChemPhysChem, vol.88, issue.393, pp.2486-2490, 1984.

A. L. Thompson, T. J. Martinez, H. R. Hudock, B. G. Levine, A. L. Thompson et al., Ab Initio Molecular Dynamics and Time-Resolved Photoelectron Spectroscopy of Electronically Excited Uracil and Thymine, J. Phys. Chem. A, vol.150, issue.397, pp.8500-8508, 2007.

B. K. Mcfarland, J. P. Farrell, S. Miyabe, F. Tarantelli, A. Aguilar et al., Ultrafast X-Ray Auger Probing of Photoexcited Molecular Dynamics, J. Chem. Phys, vol.5, issue.399, pp.234303-234312, 2010.

J. Stanzel, M. Neeb, W. Eberhardt, P. G. Lisinetskaya, J. Petersen et al., Burghardt, I. Concurrent Effects of Delocalization and Internal Conversion Tune Charge Separation at Regioregular Polythiophene-Fullerene Heterojunctions, Phys. Chem. Chem. Phys, vol.85, issue.401, pp.8437-8445, 2012.

R. Schinke, Photodissociation Dynamics: Spectroscopy and Fragmentation of Small Polyatomic Molecules, Am. J. Phys, vol.76, pp.937-946, 1995.

R. Crespo-otero and M. Barbatti, Spectrum Simulation and Decomposition with Nuclear Ensemble: Formal Derivation and Application to Benzene, Furan and 2-Phenylfuran, Theor. Chem. Acc, vol.131, p.1237, 2012.

S. L. Li, D. G. Truhlar, D. J. Tannor, and E. J. Heller, Franck-Condon Models for Simulating the Band Shape of Electronic Absorption Spectra, J. Chem. Theory Comput, vol.13, issue.408, pp.202-218, 1982.

R. Kubo, M. Stochastic-;-ben-nun, T. J. Martínez, A. S. Petit, J. E. Subotnik et al., Calculating Time-Resolved Differential Absorbance Spectra for Ultrafast Pump-Probe Experiments with Surface Hopping Trajectories, Photochem. Photobiol. Sci, vol.15, issue.410, pp.213-228, 1969.

S. Gozem, A. O. Gunina, T. Ichino, D. L. Osborn, J. F. Stanton et al., Photoelectron Wave Function in Photoionization: Plane Wave or Coulomb Wave?, J. Phys. Chem. Lett, vol.6, pp.4532-4540, 2015.

C. M. Oana, A. I. Krylov, A. Dyson-;-ponzi, M. Sapunar, C. Angeli et al., Orbitals for Ionization from the Ground and Electronically Excited States within Equation-of-Motion Coupled-Cluster Formalism: Theory, Implementation, and Examples, Annu. Rev. Phys. Chem, vol.127, issue.418, pp.89-119, 2003.

A. H. Zewail and . Femtochemistry, Atomic-Scale Dynamics of the Chemical Bond, J. Phys. Chem. A, vol.104, pp.5660-5694, 2000.

B. P. Fingerhut, K. E. Dorfman, and S. Mukamel, Monitoring Nonadiabatic Dynamics of the RNA Base Uracil by UV Pump-IR Probe Spectroscopy, J. Phys. Chem. Lett, vol.121, pp.3958-3965, 1933.

J. Liu and W. Liang, Analytical Approach for the Excited-State Hessian in Time-Dependent Density Functional Theory: Formalism, Implementation, and Performance, J. Chem. Phys, 2011.

S. Mukamel, Multidimensional Femtosecond Correlation Spectroscopies of Electronic and Vibrational Excitations, Annu. Rev. Phys. Chem, vol.51, pp.691-729, 2000.

I. Rivalta, A. Nenov, O. Weingart, G. Cerullo, M. Garavelli et al., Conical Intersections in Solution: A QM/MM Study Using Floating Occupation Semiempirical Configuration Interaction Wave Functions, Theor. Chem. Acc, vol.118, issue.426, pp.3822-3830, 2003.

A. Humeniuk and R. Mitri?, DFTBaby: A Software Package for Non-adiabatic Molecular Dynamics Simulations Based on Long-Range Corrected Tight-binding TD-DFT(B), Comput. Phys. Commun, vol.221, pp.174-202, 2017.

L. Du and Z. Lan, An On-the-Fly Surface-Hopping Program JADE for Nonadiabatic Molecular Dynamics of Polyatomic Systems: Implementation and Applications, J. Chem. Theory Comput, vol.11, pp.1360-1374, 2015.

A. V. Akimov, . Libra, M. Barbatti, G. Granucci, M. Persico et al., The on-the-Fly Surface-Hopping Program System Newton-X: Application to Ab Initio Simulation of the Nonadiabatic Photodynamics of Benchmark Systems, An Open-Source "Methodology Discovery, vol.37, pp.228-240, 2007.

M. Barbatti, M. Ruckenbauer, F. Plasser, J. Pittner, G. Granucci et al., A Surface-Hopping Program for Nonadiabatic Molecular Dynamics, WIREs: Comp. Mol. Sci, vol.4, pp.26-33, 2014.

I. Tavernelli, A. Gaenko, A. Defusco, S. A. Varganov, T. J. Martínez et al., Interfacing the Ab Initio Multiple Spawning Method with Electronic Structure Methods in GAMESS: Photodecay of trans-Azomethane, J. Phys. Chem. A, vol.73, issue.436, pp.10902-10908, 2006.

M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon et al., General Atomic and Molecular Electronic Structure System, J. Comput. Chem, vol.14, pp.1347-1363, 1993.

J. J. Mortensen, L. B. Hansen, K. W. Jacobsen, P. Sherwood, A. H. De-vries et al., QUASI: A General Purpose Implementation of the QM/MM Approach and Its Application to Problems in Catalysis, J. Mol. Struct. THEOCHEM, vol.71, issue.439, pp.1-28, 2003.

F. Aquilante, J. Autschbach, R. K. Carlson, L. F. Chibotaru, M. G. Delcey et al., Molcas 8: New Capabilities for Multiconfigurational Quantum Chemical Calculations Across the Periodic Table, J. Comput. Chem, vol.37, pp.506-541, 2016.
URL : https://hal.archives-ouvertes.fr/hal-01409053

H. Werner, P. J. Knowles, G. Knizia, F. R. Manby, and M. Schütz, Molpro: A GeneralPurpose Quantum Chemistry Program Package, Wiley Interdisciplinary Reviews: Computational Molecular Science, vol.2, pp.242-253, 2012.

A. Toniolo, S. Olsen, L. Manohar, T. J. Martínez, A. Xavier et al., Time-Dependent Density-Functional Theory in Massively Parallel Computer Architectures: The Octopus Project, J. Phys.: Condens. Matter, vol.127, issue.443, pp.20986-20998, 2004.

R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel, Electronic-Structure Calculations on Workstation Computers-the Program System Turbomole, Chem. Phys. Lett, vol.162, pp.165-169, 1989.

Y. Shao, Z. Gan, E. Epifanovsky, A. T. Gilbert, M. Wormit et al., Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package, Mol. Phys, vol.113, pp.184-215, 2015.
URL : https://hal.archives-ouvertes.fr/hal-01389004

Z. Lan, Y. Lu, E. Fabiano, W. Thiel, M. Qm/mm-;-ruckenbauer et al., Nonadiabatic Excited-State Dynamics with Hybrid ab Initio Quantum-Mechanical/Molecular-Mechanical Methods: Solvation of the Pentadieniminium Cation in Apolar Media, Phys. Chem. Chem. Phys, vol.12, issue.448, pp.1-85, 1987.

S. Metz, J. Kästner, A. A. Sokol, T. W. Keal, and P. Sherwood, Chemshell-a Modular Software Package for QM/MM Simulations, vol.4, pp.101-110, 2014.

J. Zheng, Z. Li, A. W. Jasper, D. A. Bonhommeau, R. Valero et al.,

S. L. Mielke, D. G. Truhlar, O. Weingart, Z. Lan, A. Koslowski et al., Chiral Pathways and Periodic Decay in cis-Azobenzene Photodynamics, J. Phys. Chem. Lett, vol.2, issue.454, pp.1506-1509, 2011.

X. Li, Y. Xie, D. Hu, Z. Lan, A. M. Virshup et al., Analysis of the Geometrical Evolution in On-the-Fly Surface-Hopping Nonadiabatic Dynamics with Machine Learning Dimensionality Reduction Approaches: Classical Multidimensional Scaling and Isometric Mapping, 22A519. (457), vol.137, pp.22-503, 2005.

D. Grabarek, E. Walczak, and T. Andruniów, Assessing the Accuracy of Various Ab Initio Methods for Geometries and Excitation Energies of Retinal Chromophore Minimal Model by Comparison with CASPT3 Results, J. Chem. Theory Comput, vol.12, issue.460, pp.8766-8773, 2007.

N. L. Evans and S. Ullrich, Wavelength Dependence of Electronic Relaxation in Isolated Adenine Using UV Femtosecond Time-Resolved Photoelectron Spectroscopy, J. Phys. Chem. A, vol.114, pp.11225-11230, 2010.

H. Chen, D. R. Reichman, M. Ben-nun, T. J. Martínez, J. J. Szymczak et al., Comparison of Full Multiple Spawning, Trajectory Surface Hopping, and Converged Quantum Mechanics for Electronically Nonadiabatic Dynamics, J. Phys. Chem. A, vol.144, issue.463, pp.1172-1186, 2001.

J. C. Tully, M. Barbatti, and K. Sen, Effects of Different Initial Condition Samplings on Photodynamics and Spectrum of Pyrrole, 22A301. (467), vol.137, pp.762-771, 2012.

W. H. Miller, W. L. Hase, and C. L. Darling, A Simple Model for Correcting the Zero Point Energy Problem in Classical Trajectory Simulations of Polyatomic Molecules, J. Chem. Phys, vol.91, pp.2863-2868, 1989.

Z. Xie and J. M. Bowman, Zero-Point Energy Constraint in Quasi-classical Trajectory Calculations, J. Phys. Chem. A, vol.110, pp.5446-5449, 2006.

A. L. Sobolewski, W. Domcke, C. Dedonder-lardeux, and C. Jouvet, Excited-State Hydrogen Detachment and Hydrogen Transfer Driven by Repulsive 1 ??* States: A New Paradigm for Nonradiative Decay in Aromatic Biomolecules, Phys. Chem. Chem. Phys, vol.4, issue.471, pp.196-204, 1997.

M. Huix-rotllant, A. Nikiforov, W. Thiel, and M. Filatov, Description of Conical Intersections with Density Functional Methods. In Density-Functional Methods for Excited States, pp.445-476, 2016.
URL : https://hal.archives-ouvertes.fr/hal-01415148

D. Fazzi, M. Barbatti, W. Thiel, A. Douhal, S. K. Kim et al., Modeling Ultrafast Exciton Deactivation in Oligothiophenes via Nonadiabatic Dynamics, Phys. Chem. Chem. Phys, vol.17, issue.474, pp.260-263, 1995.
URL : https://hal.archives-ouvertes.fr/hal-01415151

O. Kwon, A. H. Zewail, J. Catalán, J. C. Valle, and M. Kasha, Resolution of Concerted Versus Sequential Mechanisms in Photo-Induced Double-Proton Transfer Reaction in 7-Azaindole H-Bonded Dimer, Proc. Natl. Acad. Sci. USA 2008, 105, E79. (476), vol.96, pp.8338-8343, 1999.

O. Kwon, A. H. Zewail, M. Chachisvilis, T. Fiebig, A. Douhal et al., Femtosecond Dynamics of a Hydrogen-Bonded Model Base Pair in the Condensed Phase: Double Proton Transfer in 7Azaindole, Proc. Natl. Acad. Sci, vol.104, pp.669-673, 1998.

L. Serrano-andrés, M. Merchán, and D. R. Yarkony, Theoretical CASPT2 Study of the Excited State Double Proton Transfer Reaction in the 7-Azaindole Dimer, Chem. Phys. Lett, vol.418, issue.480, pp.481-498, 2006.

S. Matsika and P. Krause, Nonadiabatic Events and Conical Intersections, Annu. Rev. Phys. Chem, vol.62, pp.621-643, 2011.

J. Blumberger, Recent Advances in the Theory and Molecular Simulation of Biological Electron Transfer Reactions, Chem. Rev, vol.115, pp.11191-11238, 2015.

H. Oberhofer, K. Reuter, and J. Blumberger, Charge Transport in Molecular Materials: An Assessment of Computational Methods, Chem. Rev, vol.117, pp.10319-10357, 2017.

A. V. Akimov and O. V. Prezhdo, Large-Scale Computations in Chemistry: A Bird's Eye View of a Vibrant Field, Chem. Rev, vol.115, pp.5797-5890, 2015.

A. V. Akimov, A. J. Neukirch, O. V. Prezhdo, S. Kilina, D. Kilin et al., Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces, Chem. Rev, vol.113, issue.486, pp.5929-5978, 2013.