, Subba Rao Current Science, vol.66, issue.10, pp.715-729, 1994.
, Mémoire sur les effets électriques produit sous l'influence des rayons, vol.8, p.1839
, Annalen der Physik, vol.17, pp.132-148, 1905.
, Nature, vol.353, p.737, 1991.
,
, Science, vol.334, p.629, 2011.
, Appl. Phys. Lett, vol.91, issue.12, pp.1-4, 2007.
, J. Phys. Chem. C, vol.111, issue.32, pp.11760-11762, 2007.
, Nanotechnology, vol.19, p.424002, 2008.
, Eur. J. Inorg. Chem, vol.2015, issue.14, pp.2469-2477, 2015.
, Ann. Phys, vol.76, p.361, 1926.
, Ann. Phys, vol.79, p.489, 1926.
, Ann. Phys, vol.84, 1927.
, Dynamical Theory of Crystal Lattices, p.1951
, Camb. Phil. Soc, vol.24, 1928.
, Z. Phys, vol.61, 1930.
Computational Chemistry: A Practical Guide for Applying Techniques to Real-World Problems, vol.370, 2001. ,
Introduction to Computational chemistry, vol.429, 2007. ,
, Phys. Rev, vol.38, issue.6, pp.1109-1144, 1931.
, Proc. Cambridge Phil. Soc, vol.23, 1927.
,
, Density Functional Theory, vol.7, p.187, 1989.
, Rev. Comput. Chem, vol.7, p.217, 1996.
, Chem. Rev, vol.91, p.651, 1991.
, J. Phys. Chem, vol.101, 1997.
, Phys. Rev, vol.136, pp.864-871, 1964.
, J. Phys, vol.58, p.1200, 1980.
, Phys. Rev, vol.140, p.1133, 1965.
, Phys. Rev. B, vol.37, 1988.
, Can. J. Phys, vol.58, p.1200, 1980.
« Introduction to Computational Chemistry, 1999. ,
, Phys. Rev, vol.81, issue.3, pp.385-390, 1951.
, Phys. Rev. Lett, vol.77, 1996.
, Phys. Rev. A, vol.38, issue.6, 1988.
, Rev. B, vol.54, issue.23, pp.16533-16539, 1996.
, J. Chem. Phys, vol.108, 1998.
, Phys. Rev. A, vol.38, pp.3098-3100, 1988.
, Phys. Rev. B, vol.33, issue.12, pp.8800-8802, 1986.
, Phys. Rev. Lett, vol.77, issue.18, pp.3865-3868, 1996.
, J. Chem. Phys, vol.120, 2004.
, J. Chem. Phys, vol.109, 1998.
, J. Chem. Phys, vol.116, p.9559, 2002.
, Phys. F: Met. Phys, vol.4, p.1170, 1974.
, J. Chem. Phys, vol.98, p.1372, 1993.
, J. Chem. Phys, vol.110, p.6158, 1999.
, J. Chem. Phys, vol.110, 1999.
, Theor. Chem. Acc, vol.120, 2008.
, Phys. Rev. Lett, vol.91, p.146401, 2003.
, J. Chem. Phys, vol.121, pp.3405-3421, 2004.
, Chem. Phys, vol.110, pp.6158-6170, 1999.
, Phys. Rev. Lett, vol.77, pp.3865-3868, 1996.
, J. Chem. Phys, vol.123, pp.161103-161103, 2005.
, J. Chem. Theory Comput, vol.2, pp.364-382, 2006.
, Theor. Chem. Acc, vol.120, pp.215-241, 2007.
, J. Chem. Theory Comput, vol.4, 1996.
, J. Chem. Theory Comput, vol.3, pp.289-300, 2006.
, Chem. Phys. Lett, vol.393, issue.13, pp.51-57, 2004.
, The Journal of Chemical Physics, vol.125, pp.234109-234109, 2006.
, J. Chem. Phys, vol.36, p.57, 1930.
, Proc. Roy. Soc, vol.200, p.542, 1950.
, Methods in computational physics, 1963.
, J.Phys.Soc.Japan, vol.21, p.2313, 1966.
, Rivail. Theor. Chim Acc, vol.32, p.57, 1973.
, Chem. Phys, vol.55, 1981.
, Phys. Rev. B, vol.13, 1976.
, Phys. Rev. B, vol.15, 1976.
, Mol. Phys, vol.97, 1999.
, , 1996.
,
,
,
,
,
, , 2009.
, Journal of Chemical Physics, vol.128, p.84106, 2008.
, Physical Chemistry Chemical Physics, vol.10, 2008.
, J. Phys. Chem. A, vol.104, p.481, 2000.
,
,
, J. Chem. Phys, vol.118, issue.18, p.8207, 2003.
, Chemical Physics, vol.2, issue.308, pp.41-51, 1973.
, Int. J. Quantum. Chem, vol.309, pp.169-190, 1978.
,
,
, Chemistry with ADF, vol.22, pp.931-967, 2001.
, J. Comput. Chem, vol.32, pp.1456-1465, 2011.
, Inorg. Chem, vol.44, issue.20, pp.6841-6851, 2005.
, Adv. Funct. Mater, vol.19, issue.1, pp.17-43, 2009.
, Adv. Mater, vol.18, issue.9, pp.1202-1205, 2006.
, JACS, pp.10320-10321, 2007.
, ACS Appl. Mater. Interfaces, vol.2, issue.12, pp.3677-3685, 2010.
, J. Phys. Chem. C, vol.111, issue.32, pp.11760-11762, 2007.
, Eur. J. Inorg. Chem, vol.2015, issue.14, pp.2469-2477, 2015.
, Energy Policy, vol.59, pp.270-282, 2013.
, Science Daily, 2008.
, Appl. Phys. Lett, vol.91, issue.12, pp.1-4, 2007.
, Prog. Photovoltaics Res. Appl, vol.12, issue.7, pp.553-558, 2004.
, Mater. Sci. Appl, vol.06, issue.12, pp.1145-1155, 2015.
, Energy Procedia, vol.33, pp.1-10, 2013.
,
,
,
,
,
, J. Am. Chem. Soc, vol.127, pp.16835-16847, 2005.
, Chem. Rev, vol.110, pp.6595-6663, 2010.
, Solid State Phys. -Adv. Res. Appl, vol.49, issue.C, pp.1-149, 1996.
,
, Chem. Mater, vol.16, 2004.
, Adv. Mater, vol.11, issue.11, pp.923-927, 1999.
, Science, vol.295, issue.5564, pp.2425-2427, 2002.
, J. Chem. Phys, vol.2139, pp.2139-2149, 1975.
, Nature, vol.254, pp.507-509, 1975.
, J.RES. DEVELOP, vol.22, issue.4, 1978.
, Appl. Phys. Lett, vol.29, issue.7, pp.414-415, 1976.
, Appl. Phys. Lett, vol.32, issue.8, pp.495-497, 1978.
, Sol. Cells, vol.8, issue.1, pp.47-83, 1983.
, Appl. Phys. Lett, vol.48, issue.2, pp.183-185, 1986.
, Science, vol.258, issue.5087, pp.1474-1476, 1992.
, Nature, vol.354, pp.56-58, 1991.
, Nat. Mater, vol.9, issue.1, pp.31-35, 2010.
, J. Phys. Chem. Lett, vol.6, issue.24, pp.5027-5033, 2015.
, J. Mater. Chem. A, vol.5, issue.37, pp.19560-19592, 2017.
, J. Am. Chem. Soc, vol.138, issue.40, pp.13085-13102, 2016.
, Rev, vol.117, issue.16, pp.10940-11024, 2017.
, J. Am. Chem. Soc, vol.138, issue.26, pp.8060-8063, 2016.
, J. Phys. Chem, vol.113, pp.16821-16833, 2009.
, Energy Environ. Sci, issue.4, pp.4537-4549, 2011.
, Chem. Phys, vol.376, issue.1-3, pp.56-68, 2010.
, J. Phys. Chem. C, vol.114, pp.6054-6061, 2010.
,
, Phys. Chem. Chem. Phys, vol.15, p.7198, 2013.
, , vol.48, pp.4012-4023
, J. Phys. Chem. C, vol.114, issue.51, pp.22742-22750, 2010.
, Phys. Chem. C, vol.112, issue.30, pp.11591-11599, 2008.
, Sol. Energy, vol.86, issue.9, pp.2306-2311, 2012.
,
, Dye. Pigment, vol.90, issue.3, pp.304-310, 2011.
, Org. Lett, vol.4, issue.22, pp.3807-3809, 2002.
, , 1987.
Synthesis , Electrochemistry , and Structural Properties of Porphyrins with Metal-Carbon Single Bonds and Metal-Metal Bonds, pp.205-268, 1987. ,
Spectra of Porphyrins, pp.138-163, 1961. ,
, Phys. Chem, vol.97, issue.23, pp.6272-6277, 1993.
, J. Am. Chem. Soc, vol.115, issue.14, pp.6382-6390, 1993.
, J. Am. Chem. Soc, vol.123, issue.8, pp.1613-1624, 2001.
, Langmuir, vol.19, issue.9, pp.3572-3574, 2003.
, , vol.16, pp.6259-6266, 2008.
, J. Phys
, Chem. C, vol.113, issue.6, pp.2618-2623, 2009.
, Solar Energy, vol.85, issue.6, pp.1172-1178, 2011.
, Coordination Chemistry Reviews, pp.471-491, 1999.
, J. Am. Chem. Soc, vol.122, issue.17, pp.4092-4097, 2001.
,
, Chem. Soc, vol.129, issue.26, pp.8199-8206, 2007.
, Chem. Eur. J, vol.21, pp.3628-3639, 2015.
, Chem. Inr Ed. Engl, vol.35, issue.3, pp.333-335, 1996.
, Chem. Commun, vol.48, pp.3579-3589, 2012.
, J. Phys. Chem. A, vol.115, issue.15, pp.3596-3603, 2011.
,
, Thin Solid Films, vol.516, issue.14, pp.4613-4619, 2008.
Elektrochemische Untersuchungen zur spektralen Sensibilisierung von ZnO·Einkristallen, pp.437-445, 1967. ,
, Adv. Mater, vol.21, pp.4087-4108, 2009.
, Toward Functional Nanomaterials, pp.77-89, 2009.
, Electrochimica Acta, vol.45, issue.20, pp.3345-3353, 2000.
, J. Mater. Chem. A, vol.5, pp.21077-21113, 2017.
, Chem. Sci, vol.9, issue.1, pp.223-230, 2017.
, J. Phys. Chem. C, vol.121, issue.40, pp.22286-22294, 2017.
, Acc. Chem. Res, vol.43, issue.8, pp.1063-1071, 2010.
,
,
,
, J. Mater. Chem. A, vol.4, pp.2217-2227, 2016.
, Chem.Rev, vol.101, 2000.
, Molecular Water Oxidation Catalysis
, Energy Environ. Sci, vol.4, 2011.
, Adv. Func. Mater, vol.14, issue.6, pp.526-536
, Energy Environ. Sci, vol.8, pp.702-730, 2015.
, Photochemistry and Photobiology, vol.87, pp.946-964, 2011.
, Phys. Chem. Chem. Phys, issue.1, pp.14710-14719, 2010.
, Dalt. Trans, vol.41, issue.48, pp.14683-14689, 2012.
, J. Phy. Chem, vol.103, pp.11176-11180, 1999.
, Chem. Rev, vol.77, pp.347-414, 1998.
, Coordination Chemistry Reviews, vol.248, pp.1165-1179, 2004.
, Coord. Chem. Rev, vol.248, pp.1165-1179, 2004.
, Acc. Chem. Res, vol.42, issue.11, pp.1839-1886, 2009.
, Curr. Org. Synth, vol.9, issue.2, pp.215-232, 2012.
, J. Chem. Theory Comput, vol.4, issue.1, pp.123-135, 2008.
, Coord. Chem. Rev, vol.255, issue.21-22, pp.2704-2726, 2011.
, J. Phys. Chem. C, vol.114, pp.22742-22750, 2010.
, Chem. Rev, vol.114, issue.19, pp.10095-10130, 2014.
, Phys. Chem. Chem. Phys, vol.16, issue.10, pp.4709-4719, 2014.
, Acc. Chem. Res, vol.45, issue.8, pp.1268-1277, 2012.
, J Phys Chem Lett, vol.7, issue.3, pp.1531-1536, 2012.
, Chemical Reviews, vol.110, issue.11, p.74, 2010.
, Modélisation théorique des colorants dérivés de la porphyrine
, J. Comput. Chem, vol.9999, pp.1-9, 2019.
, Adv. Funct. Mater, vol.19, issue.1, pp.17-43, 2009.
, ACS Appl. Mater. Interfaces, vol.2, issue.12, pp.3677-3685, 2010.
, Adv. Mater, vol.18, issue.9, pp.1202-1205, 2006.
, J. AM. CHEM. SOC, vol.129, pp.10320-10321, 2007.
, J. Mol. Spectrosc, vol.6, 1961.
, Proc. Natl. Acad. Sci. U. S. A, vol.112, issue.6, p.921, 2015.
, J. Phys. Chem. C, vol.114, pp.22742-22750, 2010.
, Top. Curr. Chem, pp.1-45, 2014.
, Theor. Chem. Acc, vol.120, p.215, 2008.
, Chem. Phys. Lett, vol.393, p.51, 2004.
, Phys. Chem. Chem. Phys, vol.10, p.6615, 2008.
, J. Chem. Phys, vol.98, 1993.
, , 2013.
, J. Phys. Chem. A, vol.104, p.4811, 2000.
, J. Phys. Chem. A, vol.102, 1995.
, J. Chem. Phys, vol.110, p.6158, 1999.
, J. Chem. Phys, vol.125, p.224106, 2006.
, J. Chem. Phys, vol.121, p.1187, 2004.
, J. Chem. Phys, vol.121, p.3405, 2004.
, Phys. Rev. Lett, vol.91, p.146401, 2003.
, J. Phys. Chem. C, vol.114, p.7205, 2010.
, Phys. ReV, vol.28, p.1182, 1926.
, Trans. Faraday Soc, vol.21, 1926.
, Phys. ReV, vol.32, 1928.
,
, J. Chem. Phys, vol.109, p.10489, 1998.
, J. Phys. Chem, vol.105, 2001.
, J. Chem. Phys, vol.113, 2000.
, Phys. Rev. Lett, vol.90, p.43005, 2003.
, J. Chem. Phys, vol.119, p.2943, 2003.
, J. Chem. Phys, vol.115, 2001.
, Nanotechnology, vol.19, p.424002, 2008.
, Coord. Chem. ReV, vol.177, 1998.
, Phys. Rev. Lett, vol.81, p.2954, 1998.
,
, J. Comput. Chem, vol.22, p.931, 2001.
, Theor. Chem. Acc, vol.99, 1998.
, Phys. Rev. Lett, vol.77, 1996.
, J. Comput. Chem, vol.32, p.1456, 2011.
, Phys. Chem. Chem. Phys, vol.18, p.28069, 2016.
, J. Phys, Chem. C, vol.119, p.9899, 2015.
, ACS Appl. Mater. Interf, vol.5, p.9635, 2013.
, Prog. Surf. Sci, vol.9, issue.1, 1978.
, J. Phys. Chem. C, vol.119, p.21561, 2015.
, J. Am. Chem. Soc, vol.137, 2015.
, Dye. Pigment, vol.113, 2015.
, 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
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
, Accounts of Chemical Research, vol.33, pp.269-277, 2000.
, Langmuir, vol.18, pp.952-954, 2002.
, Inorganic Chemistry, vol.44, pp.6841-6851, 2005.
, Inorganic Chemistry, vol.48, pp.9631-9643, 2009.
, The Journal of Physical Chemistry A, vol.115, pp.3596-3603, 2011.
, Physical Chemistry Chemical Physics, vol.13, pp.2206-2213, 2011.
, Chemical Reviews, vol.110, pp.6595-6663, 2010.
, Nature, vol.499, pp.316-319, 2013.
, Dalton Transactions, vol.41, pp.12865-12871, 2012.
, Chemie International Edition, vol.48, issue.14, pp.2474-2499, 2009.
, Chemical Society Reviews, vol.40, pp.1635-1646, 2011.
, European Journal of Organic Chemistry, pp.2903-2934, 2009.
, Macromolecular Rapid Communications, vol.30, issue.18, pp.1533-1537, 2009.
,
, Dyes and Pigments, vol.90, pp.304-310, 2011.
,
, Advanced Functional Materials, vol.15, issue.2, pp.246-252, 2005.
,
, Pure and Applied Chemistry, vol.58, pp.1193-1206, 1986.
, Inorganic Chemistry, vol.52, pp.13369-13374, 2013.
, Top. Curr. Chem, vol.234, pp.153-198, 2004.
, Chemistry Reviews, pp.471-491, 1999.
, Journal of the American Chemical Society, vol.122, pp.4092-4097, 2000.
, Journal of the American Chemical Society, vol.129, pp.8199-8206, 2007.
,
, Chem. Commun, vol.49, pp.6412-6414, 2013.
, Eur. J. Inorg. Chem, pp.3747-3753, 2014.
, Eur. J. Inorg. Chem, pp.2469-2477, 2015.
, Inorganics, vol.6, 2018.
, Chemie International Edition, vol.45, pp.5822-5825, 2006.
, Journal of Photochemistry and Photobiology A: Chemistry, vol.190, issue.2-3, pp.310-320, 2007.
, Journal of Organometallic Chemistry, vol.693, pp.3387-3395, 2008.
, Inorganic Chemistry, vol.47, issue.14, pp.6427-6434, 2008.
, Helvetica chimica acta, vol.90, issue.9, pp.1786-1801, 2007.
, Journal of Chemical Theory and Computation, vol.10, pp.3896-3905, 2014.
, Quantum Mechanics
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Electronic Structure and Optical Properties of Isolated and TiO2-Grafted Free Base Porphyrins for Water Oxidation: A Challenging Test Case for DFT, 2019. ,
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, Comput. Chem, vol.9999, pp.1-9, 2019.
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. ,
Theoretical study of iron complexes used in dye-sensitized photoelectrochemical solar cells ,
Modeling opteoelectronic properties of mtal free porphyrins used in dye sensitized photoelectrosynthetic cells, 2018. ,
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. ,
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Journée de printemps de l'Ecole Doctorale SESAMES" Vandoeuvre Lès Nancy Faculty of Sciences and technologies, vol.20, 2018. ,
Theoretical mechanistic elucidation on the reaction of acyclic nitrones with sarkomycin and its analogues, 2017. ,
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.