K. S. Chandra-babu, O. N. Srivastava, and G. V. , Subba Rao Current Science, vol.66, issue.10, pp.715-729, 1994.

E. Becquerel, Mémoire sur les effets électriques produit sous l'influence des rayons, vol.8, p.1839

A. Einstein, Annalen der Physik, vol.17, pp.132-148, 1905.

B. O'regan and M. Grätzel, Nature, vol.353, p.737, 1991.

A. Yella, H. W. Lee, H. N. Tsao, C. Yi, A. K. Chandiran et al.,

C. Diau, S. M. Yeh, M. Zakeeruddin, and . Grätzel, Science, vol.334, p.629, 2011.

C. Klingshirn, J. Fallert, H. Zhou, and H. Kalt, Appl. Phys. Lett, vol.91, issue.12, pp.1-4, 2007.

W. M. Campbell, J. Phys. Chem. C, vol.111, issue.32, pp.11760-11762, 2007.

F. De-angelis, S. Fantacci, A. Selloni, and A. , Nanotechnology, vol.19, p.424002, 2008.

T. Duchanois, Eur. J. Inorg. Chem, vol.2015, issue.14, pp.2469-2477, 2015.

E. Schrodinger, Ann. Phys, vol.76, p.361, 1926.

E. Schrödinger, Ann. Phys, vol.79, p.489, 1926.

M. Born and J. R. Oppenheimer, Ann. Phys, vol.84, 1927.

M. Born and K. Huang, Dynamical Theory of Crystal Lattices, p.1951

D. Hartree, Camb. Phil. Soc, vol.24, 1928.

V. A. Fock, Z. Phys, vol.61, 1930.

D. C. Young, Computational Chemistry: A Practical Guide for Applying Techniques to Real-World Problems, vol.370, 2001.

F. Jensen, Introduction to Computational chemistry, vol.429, 2007.

J. C. Slater, Phys. Rev, vol.38, issue.6, pp.1109-1144, 1931.

L. H. Thomas, Proc. Cambridge Phil. Soc, vol.23, 1927.

E. Fermi,

R. G. Parr and W. Yang, Density Functional Theory, vol.7, p.187, 1989.

. St-amant, Rev. Comput. Chem, vol.7, p.217, 1996.

T. Ziegler, Chem. Rev, vol.91, p.651, 1991.

E. J. Baerends and O. V. Gritsenko, J. Phys. Chem, vol.101, 1997.

P. Hohenberg and W. Kohn, Phys. Rev, vol.136, pp.864-871, 1964.

S. J. Vosko, L. Wilk, and M. Nusair, J. Phys, vol.58, p.1200, 1980.

W. Kohn and L. J. Sham, Phys. Rev, vol.140, p.1133, 1965.

C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B, vol.37, 1988.

S. J. Vosko, L. Wilk, and M. Nusair, Can. J. Phys, vol.58, p.1200, 1980.

F. Jensen, « Introduction to Computational Chemistry, 1999.

J. C. Slater, Phys. Rev, vol.81, issue.3, pp.385-390, 1951.

J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett, vol.77, 1996.

A. D. Becke, Phys. Rev. A, vol.38, issue.6, 1988.

J. P. Perdew, K. Burke, and Y. Wang, Rev. B, vol.54, issue.23, pp.16533-16539, 1996.

C. Adamo and V. Barone, J. Chem. Phys, vol.108, 1998.

A. D. Becke, Phys. Rev. A, vol.38, pp.3098-3100, 1988.

J. P. Perdew and Y. Wang, Phys. Rev. B, vol.33, issue.12, pp.8800-8802, 1986.

J. P. Perdew, K. Burke, and . Ernzerhof, Phys. Rev. Lett, vol.77, issue.18, pp.3865-3868, 1996.

J. P. Perdrew, J. Tao, and V. N. Staroverov, J. Chem. Phys, vol.120, 2004.

T. Van-hoohris and G. Scuseria, J. Chem. Phys, vol.109, 1998.

A. D. Boese and N. C. Handy, J. Chem. Phys, vol.116, p.9559, 2002.

J. Harris and R. O. Jones, Phys. F: Met. Phys, vol.4, p.1170, 1974.

A. D. Becke, J. Chem. Phys, vol.98, p.1372, 1993.

C. Adamo and V. Barone, J. Chem. Phys, vol.110, p.6158, 1999.

M. Ernzerhof and G. E. Scuseria, J. Chem. Phys, vol.110, 1999.

Y. Zhao and D. G. Truhlar, Theor. Chem. Acc, vol.120, 2008.

J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett, vol.91, p.146401, 2003.

A. D. Boese-and and J. M. Martin, J. Chem. Phys, vol.121, pp.3405-3421, 2004.

C. Adamo and V. J. Barone, Chem. Phys, vol.110, pp.6158-6170, 1999.

J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett, vol.77, pp.3865-3868, 1996.

Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Phys, vol.123, pp.161103-161103, 2005.

Y. Zhao, N. E. Schultz, and D. G. Truhlar, J. Chem. Theory Comput, vol.2, pp.364-382, 2006.

Y. Zhao and D. G. Truhlar, Theor. Chem. Acc, vol.120, pp.215-241, 2007.

E. G. Hohenstein, S. T. Chill, and C. D. Sherrill, J. Chem. Theory Comput, vol.4, 1996.

). Y. Zhao and D. G. Truhlar, J. Chem. Theory Comput, vol.3, pp.289-300, 2006.

T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett, vol.393, issue.13, pp.51-57, 2004.

O. A. Vydrov and G. E. Scuseria, The Journal of Chemical Physics, vol.125, pp.234109-234109, 2006.

J. C. Slater, J. Chem. Phys, vol.36, p.57, 1930.

S. F. Boys, Proc. Roy. Soc, vol.200, p.542, 1950.

I. Shavitt, Methods in computational physics, 1963.

H. Takets, S. Huzinaga, and K. O-ohata, J.Phys.Soc.Japan, vol.21, p.2313, 1966.

D. Rinaldi and J. L. , Rivail. Theor. Chim Acc, vol.32, p.57, 1973.

S. Miertus, E. Scrocco, and J. Tomasi, Chem. Phys, vol.55, 1981.

O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B, vol.13, 1976.

O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B, vol.15, 1976.

D. J. Tozer, R. D. Amos, N. C. Handy, B. O. Roos, and L. Serrano-andres, Mol. Phys, vol.97, 1999.

E. K. Gross, J. F. Dobson, M. Petersilka, and R. Nalewajski, , 1996.

M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb et al.,

M. Sonnenberg, M. Hada, K. Ehara, R. Toyota, J. Fukuda et al.,

Y. Nakajima, O. Honda, H. Kitao, T. Nakai, J. A. Vreven et al.,

M. Ogliaro, J. J. Bearpark, E. Heyd, K. N. Brothers, V. N. Kudin et al.,

J. M. Rega, M. Millam, J. E. Klene, J. B. Knox, V. Cross et al.,

A. D. Dapprich, Ö. Daniels, J. B. Farkas, J. V. Foresman, J. Ortiz et al., , 2009.

J. D. Chai and M. Head-gordon, Journal of Chemical Physics, vol.128, p.84106, 2008.

J. D. Chai and M. Head-gordon, Physical Chemistry Chemical Physics, vol.10, 2008.

B. J. Lynch, P. L. Fast, M. Harris, and D. G. Truhlar, J. Phys. Chem. A, vol.104, p.481, 2000.

J. Heyd,

G. E. Scuseria,

M. Ernzerhof, J. Chem. Phys, vol.118, issue.18, p.8207, 2003.

E. J. Baerends, D. E. Ellis, and P. Ros, Chemical Physics, vol.2, issue.308, pp.41-51, 1973.

E. J. Baerends and P. Ros, Int. J. Quantum. Chem, vol.309, pp.169-190, 1978.

. Adf-usersguide,

G. Velde, F. M. Bickelhaupt, E. J. Baerends, C. Guerra, and S. J. Vangisbergen,

J. G. Snijders and T. Ziegler, Chemistry with ADF, vol.22, pp.931-967, 2001.

S. Grimme, S. Ehrlich, and L. Goerigk, J. Comput. Chem, vol.32, pp.1456-1465, 2011.

M. Grätzel, Inorg. Chem, vol.44, issue.20, pp.6841-6851, 2005.

T. Yoshida, Adv. Funct. Mater, vol.19, issue.1, pp.17-43, 2009.

S. Ito, Adv. Mater, vol.18, issue.9, pp.1202-1205, 2006.

J. Yum, JACS, pp.10320-10321, 2007.

V. M. Guerin, C. Magne, T. Pauporté, T. L. Bahers, and J. Rathousky, ACS Appl. Mater. Interfaces, vol.2, issue.12, pp.3677-3685, 2010.

W. M. Campbell, J. Phys. Chem. C, vol.111, issue.32, pp.11760-11762, 2007.

T. Duchanois, Eur. J. Inorg. Chem, vol.2015, issue.14, pp.2469-2477, 2015.

B. Elliston, I. Macgill, and M. Diesendorf, Energy Policy, vol.59, pp.270-282, 2013.

, Science Daily, 2008.

C. Klingshirn, J. Fallert, H. Zhou, and H. Kalt, Appl. Phys. Lett, vol.91, issue.12, pp.1-4, 2007.

O. Schultz, S. W. Glunz, and G. P. Willeke, Prog. Photovoltaics Res. Appl, vol.12, issue.7, pp.553-558, 2004.

S. Sharma, K. K. Jain, and A. Sharma, Mater. Sci. Appl, vol.06, issue.12, pp.1145-1155, 2015.

A. Blakers, N. Zin, K. R. Mcintosh, and K. Fong, Energy Procedia, vol.33, pp.1-10, 2013.

M. K. Nazeeruddin and ;. Angelis,

S. Fantacci,

A. Selloni, ;. Viscardi, and ;. Liska,

S. Ito,

B. Takeru,

M. Grätzel, J. Am. Chem. Soc, vol.127, pp.16835-16847, 2005.

A. Hagfeldt, G. Boschloo, L. Sun, L. Kloo, and H. Pettersson, Chem. Rev, vol.110, pp.6595-6663, 2010.

N. C. Greenham and R. H. Friend, Solid State Phys. -Adv. Res. Appl, vol.49, issue.C, pp.1-149, 1996.

K. M. Coakley,

M. D. Mcgehee, Chem. Mater, vol.16, 2004.

W. U. Huynh, X. Peng, and A. P. Alivisatos, Adv. Mater, vol.11, issue.11, pp.923-927, 1999.

W. U. Huynh, J. J. Dittmer, and A. P. Alivisatos, Science, vol.295, issue.5564, pp.2425-2427, 2002.

C. W. Tang and A. C. Albrecht, J. Chem. Phys, vol.2139, pp.2139-2149, 1975.

C. W. Tang and A. C. Albrecht, Nature, vol.254, pp.507-509, 1975.

V. Y. Merritt, J.RES. DEVELOP, vol.22, issue.4, 1978.

V. Y. Merritt and H. J. Hovel, Appl. Phys. Lett, vol.29, issue.7, pp.414-415, 1976.

D. L. Morel, Appl. Phys. Lett, vol.32, issue.8, pp.495-497, 1978.

G. A. Chamberlain, Sol. Cells, vol.8, issue.1, pp.47-83, 1983.

C. W. Tang, Appl. Phys. Lett, vol.48, issue.2, pp.183-185, 1986.

F. Wudl, N. Sariciftci, L. Smilowitz, and A. Heeger, Science, vol.258, issue.5087, pp.1474-1476, 1992.

B. O'regan and M. Grätzel, Nature, vol.354, pp.56-58, 1991.

A. Nattestad, Nat. Mater, vol.9, issue.1, pp.31-35, 2010.

J. Pan, J. Phys. Chem. Lett, vol.6, issue.24, pp.5027-5033, 2015.

J. T. Kirner and R. G. Finke, J. Mater. Chem. A, vol.5, issue.37, pp.19560-19592, 2017.

M. K. Brennaman, J. Am. Chem. Soc, vol.138, issue.40, pp.13085-13102, 2016.

C. S. Ponseca, P. Chábera, J. Uhlig, P. Persson, and V. Sundströmchem, Rev, vol.117, issue.16, pp.10940-11024, 2017.

A. M. Brown, L. J. Antila, M. Mirmohades, S. Pullen, S. Ott et al., J. Am. Chem. Soc, vol.138, issue.26, pp.8060-8063, 2016.

J. Preat, C. Michaux, D. Jacquemin, and E. A. Perpe, J. Phys. Chem, vol.113, pp.16821-16833, 2009.

J. Preat, A. Hagfeldtbc, and E. A. Perpète, Energy Environ. Sci, issue.4, pp.4537-4549, 2011.

J. Preat, D. Jacquemin, C. Michaux, and E. A. Perpète, Chem. Phys, vol.376, issue.1-3, pp.56-68, 2010.

F. De-angelis, S. Fantacci, A. Selloni, M. K. Nazeeruddin, and M. Gratzeil, J. Phys. Chem. C, vol.114, pp.6054-6061, 2010.

G. Cicero, G. Musso, A. Lamberti, B. Camino, S. Bianco et al.,

N. Sacco, A. M. Shahzad, B. Ferrari, C. Ballarin, E. Barolo et al., Phys. Chem. Chem. Phys, vol.15, p.7198, 2013.

Y. Wang, H. Masunaga, T. Hikima, H. Matsumoto, T. Mori et al., , vol.48, pp.4012-4023

M. Pastore, S. Fantacci, and F. De-angelis, J. Phys. Chem. C, vol.114, issue.51, pp.22742-22750, 2010.

G. Li, K. Jiang, Y. Li, S. Li, and L. Yang, Phys. Chem. C, vol.112, issue.30, pp.11591-11599, 2008.

J. Tang, S. Qu, J. Hu, W. Wu, and J. Hua, Sol. Energy, vol.86, issue.9, pp.2306-2311, 2012.

K. D. Seo, H. M. Song, M. J. Lee, M. Pastore, C. Anselmi et al.,

M. Nazeeruddin, H. K. Gräetzel, and . Kim, Dye. Pigment, vol.90, issue.3, pp.304-310, 2011.

A. Wiehe, C. Ryppa, and M. O. Senge, Org. Lett, vol.4, issue.22, pp.3807-3809, 2002.

). W. Scheidt and Y. J. Lee, , 1987.

R. Guilard, Synthesis , Electrochemistry , and Structural Properties of Porphyrins with Metal-Carbon Single Bonds and Metal-Metal Bonds, pp.205-268, 1987.

M. Gouterman, Spectra of Porphyrins, pp.138-163, 1961.

A. Kay and M. Grätzel, Phys. Chem, vol.97, issue.23, pp.6272-6277, 1993.

M. K. Nazeeruddin, A. Kay, I. Rodicio, R. Humphry-baker, E. Mueller et al., J. Am. Chem. Soc, vol.115, issue.14, pp.6382-6390, 1993.

M. K. Nazeeruddin, J. Am. Chem. Soc, vol.123, issue.8, pp.1613-1624, 2001.

A. Fujishima, Langmuir, vol.19, issue.9, pp.3572-3574, 2003.

D. P. Hagberg, , vol.16, pp.6259-6266, 2008.

Z. Jin, H. Masuda, N. Yamanaka, M. Minami, T. Nakamura et al., J. Phys

, Chem. C, vol.113, issue.6, pp.2618-2623, 2009.

K. Nazeeruddin, E. Baranoff, and M. Grätzel, Solar Energy, vol.85, issue.6, pp.1172-1178, 2011.

A. Hauser, Coordination Chemistry Reviews, pp.471-491, 1999.

J. E. Monat and J. K. Mccusker, J. Am. Chem. Soc, vol.122, issue.17, pp.4092-4097, 2001.

W. Gawelda, A. Cannizzo, V. Pham, F. Van-mourik, C. Bressler et al.,

, Chem. Soc, vol.129, issue.26, pp.8199-8206, 2007.

Y. Liu, Chem. Eur. J, vol.21, pp.3628-3639, 2015.

U. Kernbach, M. Ramm, P. Luger, and W. P. Fehlhammer, Chem. Inr Ed. Engl, vol.35, issue.3, pp.333-335, 1996.

M. J. Ingleson and R. A. Layfield, Chem. Commun, vol.48, pp.3579-3589, 2012.

A. Monari, X. Assfeld, M. Beley, and P. C. Gros, J. Phys. Chem. A, vol.115, issue.15, pp.3596-3603, 2011.

M. Zno, P. Tiwana, P. Docampo, M. B. Johnston, H. J. Snaith et al.,

S. Ito, Thin Solid Films, vol.516, issue.14, pp.4613-4619, 2008.

H. Gerischer and H. Tributsch, Elektrochemische Untersuchungen zur spektralen Sensibilisierung von ZnO·Einkristallen, pp.437-445, 1967.

B. Q. Zhang, C. S. Dandeneau, X. Zhou, and G. Cao, Adv. Mater, vol.21, pp.4087-4108, 2009.

T. Pauport, Toward Functional Nanomaterials, pp.77-89, 2009.

D. Lincot, Electrochimica Acta, vol.45, issue.20, pp.3345-3353, 2000.

V. Nikolaou, A. Charisiadis, G. Charalambidis, A. G. Coutsolelos, and F. Odobel, J. Mater. Chem. A, vol.5, pp.21077-21113, 2017.

L. D'amario, J. Föhlinger, G. Boschloo, and L. Hammarström, Chem. Sci, vol.9, issue.1, pp.223-230, 2017.

S. Piccinin, D. Rocca, and M. Pastore, J. Phys. Chem. C, vol.121, issue.40, pp.22286-22294, 2017.

F. Odobel, L. L. Pleux, Y. Pellegrin, and E. Blart, Acc. Chem. Res, vol.43, issue.8, pp.1063-1071, 2010.

K. J. Chen-;-a and . Laurent,

F. Boucher,

F. Odobel,

D. Jacquemin, J. Mater. Chem. A, vol.4, pp.2217-2227, 2016.

M. Yagi and M. Kaneko, Chem.Rev, vol.101, 2000.

L. Francàs, R. Bofill, J. García-antón, L. Escriche, X. Sala et al., Molecular Water Oxidation Catalysis

L. Duan, L. Tong, Y. Xu, and L. Sun, Energy Environ. Sci, vol.4, 2011.

B. H. Imahori and S. Fukuzumi, Adv. Func. Mater, vol.14, issue.6, pp.526-536

Z. Yu, L. Tetard, L. Zhai, and J. Thomas, Energy Environ. Sci, vol.8, pp.702-730, 2015.

E. S. Andreiadis, M. Chavarot-kerlidou, M. Fontecave, and V. Artero, Photochemistry and Photobiology, vol.87, pp.946-964, 2011.

T. L. Bahers, F. Labat, T. Pauporté, and I. Ciofini, Phys. Chem. Chem. Phys, issue.1, pp.14710-14719, 2010.

F. Sguerra, V. Bulach, and M. W. Hosseini, Dalt. Trans, vol.41, issue.48, pp.14683-14689, 2012.

B. T. Longdon, J. Phy. Chem, vol.103, pp.11176-11180, 1999.

K. Kalyanasundaram, M. Gratzel, and C. , Chem. Rev, vol.77, pp.347-414, 1998.

A. J. Frank, Coordination Chemistry Reviews, vol.248, pp.1165-1179, 2004.

A. J. Frank, N. Kopidakis, and J. Van-de-lagemaat, Coord. Chem. Rev, vol.248, pp.1165-1179, 2004.

L. Peter, Acc. Chem. Res, vol.42, issue.11, pp.1839-1886, 2009.

M. Pastore, E. Mosconi, S. Fantacci, and F. De-angelis, Curr. Org. Synth, vol.9, issue.2, pp.215-232, 2012.

D. Jacquemin, E. A. Perpe, G. E. Scuseria, I. Ciofini, and C. Adamo, J. Chem. Theory Comput, vol.4, issue.1, pp.123-135, 2008.

S. Fantacci and F. De-angelis, Coord. Chem. Rev, vol.255, issue.21-22, pp.2704-2726, 2011.

M. Pastore, S. Fantacci, and F. De-angelis, J. Phys. Chem. C, vol.114, pp.22742-22750, 2010.

Y. Bai, F. De-angelis, J. Bisquert, and P. Wang, Chem. Rev, vol.114, issue.19, pp.10095-10130, 2014.

J. Calbo, M. Pastore, E. Mosconi, E. Ortí, and F. De-angelis, Phys. Chem. Chem. Phys, vol.16, issue.10, pp.4709-4719, 2014.

F. Labat, T. L. Bahers, I. Ciofini, and C. Adamo, Acc. Chem. Res, vol.45, issue.8, pp.1268-1277, 2012.

F. Ambrosio, N. Martsinovich, and A. Troisi, J Phys Chem Lett, vol.7, issue.3, pp.1531-1536, 2012.

A. Hagfeldt, G. Boschloo, L. Sun, L. Kloo, and H. Pettersson, Chemical Reviews, vol.110, issue.11, p.74, 2010.

I. Chapitre, Modélisation théorique des colorants dérivés de la porphyrine

S. Daoudi, A. Semmeq, M. Badawi, X. Assfeld, Y. Arfaoui et al., J. Comput. Chem, vol.9999, pp.1-9, 2019.

T. Yoshida, Adv. Funct. Mater, vol.19, issue.1, pp.17-43, 2009.

V. M. Guerin, C. Magne, T. Pauporté, T. L. Bahers, and J. Rathousky, ACS Appl. Mater. Interfaces, vol.2, issue.12, pp.3677-3685, 2010.

S. Ito, Adv. Mater, vol.18, issue.9, pp.1202-1205, 2006.

J. Yum, J. AM. CHEM. SOC, vol.129, pp.10320-10321, 2007.

M. Gouterman, J. Mol. Spectrosc, vol.6, 1961.

D. D. John and R. Swierk, Proc. Natl. Acad. Sci. U. S. A, vol.112, issue.6, p.921, 2015.

M. Pastore, S. Fantacci, and F. De-angelis, J. Phys. Chem. C, vol.114, pp.22742-22750, 2010.

M. Pastore, A. Selloni, and S. Fantacci, Top. Curr. Chem, pp.1-45, 2014.

Y. Zhao and D. G. Truhlar, Theor. Chem. Acc, vol.120, p.215, 2008.

T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett, vol.393, p.51, 2004.

J. D. Chai and M. Head-gordon, Phys. Chem. Chem. Phys, vol.10, p.6615, 2008.

A. D. Becke, J. Chem. Phys, vol.98, 1993.

M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb et al., , 2013.

B. J. Lynch, P. L. Fast, M. Harris, and D. G. Truhlar, J. Phys. Chem. A, vol.104, p.4811, 2000.

V. Barone and M. Cossi, J. Phys. Chem. A, vol.102, 1995.

C. Adamo and V. Barone, J. Chem. Phys, vol.110, p.6158, 1999.

A. V. Krukau, O. A. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys, vol.125, p.224106, 2006.

J. Heyd and G. E. Scuseria, J. Chem. Phys, vol.121, p.1187, 2004.

A. D. Boese and J. M. Martin, J. Chem. Phys, vol.121, p.3405, 2004.

J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett, vol.91, p.146401, 2003.

M. Pastore, E. Mosconi, F. De-angelis, and M. Grätzel, J. Phys. Chem. C, vol.114, p.7205, 2010.

E. Condon, Phys. ReV, vol.28, p.1182, 1926.

J. Franck, Trans. Faraday Soc, vol.21, 1926.

E. Condon, Phys. ReV, vol.32, 1928.

B. Champagne, E. A. Perpète, S. J. Van-gisbergen, E. Baerends, J. G. Snijders et al.,

K. A. Soubra-ghaoui, B. Robins, and . Kirtman, J. Chem. Phys, vol.109, p.10489, 1998.

N. Matsuzawa, A. Ishitani, D. A. Dixon, and T. Uda, J. Phys. Chem, vol.105, 2001.

M. E. Casida and D. R. Salahub, J. Chem. Phys, vol.113, 2000.

F. Appel, E. K. Gross, and K. Burke, Phys. Rev. Lett, vol.90, p.43005, 2003.

A. Dreuw, J. L. Weisman, and M. Head-gordon, J. Chem. Phys, vol.119, p.2943, 2003.

). H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys, vol.115, 2001.

F. De-angelis, S. Fantacci, and A. Selloni, Nanotechnology, vol.19, p.424002, 2008.

K. Kalyanasundaram and M. Gra¨tzel, Coord. Chem. ReV, vol.177, 1998.

A. Vittadini, A. Selloni, F. P. Rotzinger, and M. Grätzel, Phys. Rev. Lett, vol.81, p.2954, 1998.

G. Velde, F. M. Bickelhaupt, E. J. Baerends, C. Guerra, and S. J. Van,

J. G. Gisbergen, T. Snijders, and . Ziegler, J. Comput. Chem, vol.22, p.931, 2001.

C. Fonseca-guerra, J. G. Snijders, G. Velde, and E. J. Baerends, Theor. Chem. Acc, vol.99, 1998.

J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett, vol.77, 1996.

S. Grimme, S. Ehrlich, and L. Goerigk, J. Comput. Chem, vol.32, p.1456, 2011.

M. Pastore, T. Duchanois, L. Liu, A. Monari, X. Assfeld et al., Phys. Chem. Chem. Phys, vol.18, p.28069, 2016.

L. Lasser, E. Ronca, M. Pastore, F. De-angelis, J. Cornil et al., J. Phys, Chem. C, vol.119, p.9899, 2015.

G. Marotta, M. A. Reddy, S. P. Singh, A. Islam, L. Han et al., ACS Appl. Mater. Interf, vol.5, p.9635, 2013.

J. P. Muscat and D. M. Newns, Prog. Surf. Sci, vol.9, issue.1, 1978.

P. Olszowski, L. Zaj?c, S. Godlewski, B. Such, R. Jöhr et al., J. Phys. Chem. C, vol.119, p.21561, 2015.

M. Pastore and F. De-angelis, J. Am. Chem. Soc, vol.137, 2015.

K. S. Gupta, J. Zhang, G. Marotta, M. A. Reddy, S. P. Singh et al., Dye. Pigment, vol.113, 2015.

M. Pastore, S. Fantacci, and F. De-angelis, J. Phys. Chem. C, vol.117, p.3685, 2013.

, La détermination de cet indice commence avec la différence entre les matrices densité de l'état excité et de l'état fondamental. La matrice différence est diagonalisée. La matrice des valeurs propres est décomposée en deux sous-matrices, l'une contenant les valeurs propres positives, l'autre les négatives

, Pour la 36 ème transition discutée plus haut, on trouve ?s = 0,30 ce qui tendrait à classer cet état dans les états de type MLCT

. D'une-manière-générale, Si on laisse la molécule vibrer, comme par exemple une respiration moléculaire, quand les distances Fe-C s'allongent, l'énergie du niveau 2eg diminue et avec elle celle de l'état 5 MC. C'est comme cela que les états MLCT et MC se croisent. C'est aussi pour cela que l'on utilise des ligands multidendates qui, plus rigides, limites les modifications géométriques. Nous supposons donc dans notre approche que plus l'état MC sera haut en énergie dans la géométrie Franck-Condon, plus il sera déstabilisé même dans sa géométrie d'équilibre. De même, on remarque que les premiers états électroniques excités sont de type MLCT

, Étude des transitions électronique en fonction du « bite angle

, La figure IV-12 ci-dessous représente les énergies de transition en fonction de l'angle de morsure pour le complexe D3

A. Hagfeldt and M. Grätzel, Accounts of Chemical Research, vol.33, pp.269-277, 2000.

S. M. Zakeeruddin, M. K. Nazeeruddin, R. Humphry-baker, P. Péchy, P. Quagliotto et al., Langmuir, vol.18, pp.952-954, 2002.

M. Grätzel, Inorganic Chemistry, vol.44, pp.6841-6851, 2005.

P. G. Bomben, K. C. Robson, P. A. Sedach, and C. P. Berlinguette, Inorganic Chemistry, vol.48, pp.9631-9643, 2009.

A. Monari, X. Assfeld, M. Beley, and P. C. Gros, The Journal of Physical Chemistry A, vol.115, pp.3596-3603, 2011.

J. Wang, F. Bai, B. Xia, L. Feng, H. Zhang et al., Physical Chemistry Chemical Physics, vol.13, pp.2206-2213, 2011.

A. Hagfeldt, G. Boschloo, L. Sun, L. Kloo, and H. Pettersson, Chemical Reviews, vol.110, pp.6595-6663, 2010.

J. Burschka, N. Pellet, S. Moon, R. Humphry-baker, P. Gao et al., Nature, vol.499, pp.316-319, 2013.

F. Lachaud, C. Jeandon, A. Monari, X. Assfeld, M. Beley et al., Dalton Transactions, vol.41, pp.12865-12871, 2012.

A. Mishra, M. K. Fischer, and P. Bäuerle-angewandte, Chemie International Edition, vol.48, issue.14, pp.2474-2499, 2009.

J. N. Clifford, E. Martínez-ferrero, A. Viterisi, and E. Palomares, Chemical Society Reviews, vol.40, pp.1635-1646, 2011.

Y. Ooyama and Y. Harima, European Journal of Organic Chemistry, pp.2903-2934, 2009.

W. Zhang, Z. Fang, M. Su, M. Saeys, and B. Liu, Macromolecular Rapid Communications, vol.30, issue.18, pp.1533-1537, 2009.

K. D. Seo, H. M. Song, M. J. Lee, M. Pastore, C. Anselmi et al.,

M. Nazeeruddin, H. K. Gräetzel, and . Kim, Dyes and Pigments, vol.90, pp.304-310, 2011.

K. Hara, T. Sato, R. Katoh, A. Furube, T. Yoshihara et al.,

S. Shinpo, H. Suga, and . Arakawa, Advanced Functional Materials, vol.15, issue.2, pp.246-252, 2005.

S. Fantacci, F. De-angelisa, A. Sgamellottia, A. Rebenazzareno, F. D. Angelis et al.,

T. J. Meyer, Pure and Applied Chemistry, vol.58, pp.1193-1206, 1986.

I. M. Dixon, F. Alary, M. Boggio-pasqua, and J. Heully, Inorganic Chemistry, vol.52, pp.13369-13374, 2013.

A. Hauser, Top. Curr. Chem, vol.234, pp.153-198, 2004.

A. Hauser, J. Jefti?, H. Romstedt, R. Hinek, and H. Spieringcoordination, Chemistry Reviews, pp.471-491, 1999.

J. E. Monat and J. K. Mccusker, Journal of the American Chemical Society, vol.122, pp.4092-4097, 2000.

W. Gawelda, A. Cannizzo, V. Pham, F. Van-mourik, C. Bressler et al., Journal of the American Chemical Society, vol.129, pp.8199-8206, 2007.

Y. Liu, T. Harlang, S. Canton, S. Chabera, K. Suarez-alcantara et al.,

A. Göransson, R. Corani, V. Lomoth, K. Sundström, and . Wärnmark, Chem. Commun, vol.49, pp.6412-6414, 2013.

T. Duchanois, T. Etienne, M. Beley, X. Assfeld, E. A. Perpète et al., Eur. J. Inorg. Chem, pp.3747-3753, 2014.

T. Duchanois, T. Etienne, C. Cebrián, L. Liu, A. Monari et al., Eur. J. Inorg. Chem, pp.2469-2477, 2015.

T. Duchanois, L. Liu, M. Pastore, A. Monari, C. Cebrián et al., Inorganics, vol.6, 2018.

C. Chen, S. Wu, C. Wu, J. Chen, and K. Ho-angewandte, Chemie International Edition, vol.45, pp.5822-5825, 2006.

M. Atsumi, L. González, and C. Daniel, Journal of Photochemistry and Photobiology A: Chemistry, vol.190, issue.2-3, pp.310-320, 2007.

L. L. Tan, S. Zhang, X. Liu, E. X. Chen, and . Liu, Journal of Organometallic Chemistry, vol.693, pp.3387-3395, 2008.

Y. Sun, D. A. Lutterman, and C. Turro, Inorganic Chemistry, vol.47, issue.14, pp.6427-6434, 2008.

L. Tan, S. Zhang, H. Chao, K. Zheng, F. Wang et al., Helvetica chimica acta, vol.90, issue.9, pp.1786-1801, 2007.

T. Etienne, X. Assfeld, and A. Monari, Journal of Chemical Theory and Computation, vol.10, pp.3896-3905, 2014.

C. Cohen-tannoudji, B. Di, and F. Laloë, Quantum Mechanics
URL : https://hal.archives-ouvertes.fr/hal-00008879

?. S. Daoudi, A. Semmeq, M. Badawi, X. Assfeld, Y. Arfaoui et al., Electronic Structure and Optical Properties of Isolated and TiO2-Grafted Free Base Porphyrins for Water Oxidation: A Challenging Test Case for DFT, 2019.
URL : https://hal.archives-ouvertes.fr/hal-02395781

, Comput. Chem, vol.9999, pp.1-9, 2019.

?. S. Daoudi, M. Chebbi, N. Hamdi, N. , and Y. Arfaoui, Density Functional Theory Mechanistic Study of the Regioselectivity of 1,3-Dipolar Cycloaddition Reaction Between Acyclic Nitrones and Norsarkomycin and its Analogues, MOJ Drug Des Develop Ther, vol.1, issue.3, p.13, 2017.

?. S. Daoudi, A. Monari, M. Pastore, Y. Arfaoui, and X. Assfeld, Theoretical study of iron complexes used in dye-sensitized photoelectrochemical solar cells

:. Daoudi, X. Assfeld, M. Pastore, and Y. Arfaoui, Modeling opteoelectronic properties of mtal free porphyrins used in dye sensitized photoelectrosynthetic cells, 2018.

?. S. Daoudi, X. Assfeld, M. Pastore, Y. Bridoux, ?. S. Metz et al., Electronic structure and optical properties of isolated and TiO2 -grafted free base porphyrins for water oxidation, C2MP HC Séminaire scientifique 2019 de l'école doctorale C2MP, 2017.
URL : https://hal.archives-ouvertes.fr/hal-02395781

?. S. Daoudi, X. Assfeld, M. Pastore, and Y. Arfaoui, Journée de printemps de l'Ecole Doctorale SESAMES" Vandoeuvre Lès Nancy Faculty of Sciences and technologies, vol.20, 2018.

?. S. Daoudi and Y. Arfaoui, Theoretical mechanistic elucidation on the reaction of acyclic nitrones with sarkomycin and its analogues, 2017.

A. , 3 Autres: ? Contribution to the 1 st Meeting of the GDR 2035 Solvate held in Nancy from the 16 th to the 17 th of, 2018.

, ? Contribution to the 1 st Joint Workshop of the M2H and R12 Axes of the Jean Barriol Institute, 2018.