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Zurück zum Zitat Altoe, P., Stenta, M., & Garavelli, M. (2007). Rhodopsin and GFP chromophores: QM/MM absorption spectra in solvent and protein. AIP Conference Proceedings, 963(2), 689–692. Altoe, P., Stenta, M., & Garavelli, M. (2007). Rhodopsin and GFP chromophores: QM/MM absorption spectra in solvent and protein. AIP Conference Proceedings, 963(2), 689–692.

Zurück zum Zitat Andersson, K., Aquilante, F., Barysz, M., Bednarz, E., Bernhardsson, A., Blomberg, M. R. A., Carissan, Y., Cooper, D. L., Cossi, M., Devarajan, A., Vico, L. D., Ferré, N., Fülscher, M. P., Gaenko, A., Gagliardi, L., Ghigo, G., de Graaf, C., Hess, B. A., Hagberg, D., Holt, A., Karlström, G., Krogh, J. W., Lindh, R., Malmqvist, P-Å., Nakajima, T., Neogrády, P., Olsen, J., Pedersen, T. B., Raab, J., Reiher, M., Roos, B. O., Ryde, U., Schimmelpfennig, B., Schütz, M., Seijo, L., Serrano-Andrés, L., Siegbahn, P. E. M., Stålring, J., Thorsteinsson, T., Veryazov, V., Widmark, P.-O., & Wolf, A. (2009) MOLCAS (Version 7.4. ed.). Lund: University of Lund. Andersson, K., Aquilante, F., Barysz, M., Bednarz, E., Bernhardsson, A., Blomberg, M. R. A., Carissan, Y., Cooper, D. L., Cossi, M., Devarajan, A., Vico, L. D., Ferré, N., Fülscher, M. P., Gaenko, A., Gagliardi, L., Ghigo, G., de Graaf, C., Hess, B. A., Hagberg, D., Holt, A., Karlström, G., Krogh, J. W., Lindh, R., Malmqvist, P-Å., Nakajima, T., Neogrády, P., Olsen, J., Pedersen, T. B., Raab, J., Reiher, M., Roos, B. O., Ryde, U., Schimmelpfennig, B., Schütz, M., Seijo, L., Serrano-Andrés, L., Siegbahn, P. E. M., Stålring, J., Thorsteinsson, T., Veryazov, V., Widmark, P.-O., & Wolf, A. (2009) MOLCAS (Version 7.4. ed.). Lund: University of Lund.

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Zurück zum Zitat Andruniow, T., & Olivucci, M. PSBAT absorption spectra in vacuo [Unpublished results]. Andruniow, T., & Olivucci, M. PSBAT absorption spectra in vacuo [Unpublished results].

Zurück zum Zitat Andruniow, T., & Pawlikowski, M. (1998). On the Franck-Condon effects in the absorption spectrum of C10H8 anion. The analysis bsed on the ab initio MCSCF method. Acta Physica Polonica A, 93, 707–715. Andruniow, T., & Pawlikowski, M. (1998). On the Franck-Condon effects in the absorption spectrum of C10H8 anion. The analysis bsed on the ab initio MCSCF method. Acta Physica Polonica A, 93, 707–715.

Zurück zum Zitat Anglada, J. M., & Bofill, J. M. (1997). A reduced-restricted-quasi-Newton-Raphson method for locating and optimizing energy crossing points between two potential energy surfaces. Journal of Computational Chemistry, 18(8), 992–1003. Anglada, J. M., & Bofill, J. M. (1997). A reduced-restricted-quasi-Newton-Raphson method for locating and optimizing energy crossing points between two potential energy surfaces. Journal of Computational Chemistry, 18(8), 992–1003.

Zurück zum Zitat Aquilante, F., De Vico, L., Ferré, N., Ghigo, G., Malmqvist, P.-Å., Neogrády, P., Pedersen, T. B., Pitoák, M., Reiher, M., Roos, B. O., Serrano-Andrés, L., Urban, M., Veryazov, V., & Lindh, R. (2009). MOLCAS 7: The next generation. Journal of Computational Chemistry, 31(1), 224–247. doi:10.1002/jcc.21318. Aquilante, F., De Vico, L., Ferré, N., Ghigo, G., Malmqvist, P.-Å., Neogrády, P., Pedersen, T. B., Pitoák, M., Reiher, M., Roos, B. O., Serrano-Andrés, L., Urban, M., Veryazov, V., & Lindh, R. (2009). MOLCAS 7: The next generation. Journal of Computational Chemistry, 31(1), 224–247. doi:10.1002/jcc.21318.

Zurück zum Zitat Balashov, S. P., & Ebrey, T. G. (2001). Trapping and spectroscopic identification of the photointermediates of bacteriorhodopsin at low temperatures. Photochem Photobiol, 73(5), 453–462. Balashov, S. P., & Ebrey, T. G. (2001). Trapping and spectroscopic identification of the photointermediates of bacteriorhodopsin at low temperatures. Photochem Photobiol, 73(5), 453–462.

Zurück zum Zitat Barbatti, M., & Lischka, H. (2008). Nonadiabatic deactivation of 9H-adenine: A comprehensive picture based on mixed quantum-classical dynamics. Journal of the American Chemical Society, 130(21), 6831–6839. doi:10.1021/ja800589p. Barbatti, M., & Lischka, H. (2008). Nonadiabatic deactivation of 9H-adenine: A comprehensive picture based on mixed quantum-classical dynamics. Journal of the American Chemical Society, 130(21), 6831–6839. doi:10.1021/ja800589p.

Zurück zum Zitat Barbatti, M., Ruckenbauer, M., Szymczak, J. J., Aquino, A. J. A., & Lischka, H. (2008). Nonadiabatic excited-state dynamics of polar pi-systems and related model compounds of biological relevance. Physical Chemistry Chemical Physics, 10(4), 482–494. doi:10.1039/b709315m. Barbatti, M., Ruckenbauer, M., Szymczak, J. J., Aquino, A. J. A., & Lischka, H. (2008). Nonadiabatic excited-state dynamics of polar pi-systems and related model compounds of biological relevance. Physical Chemistry Chemical Physics, 10(4), 482–494. doi:10.1039/b709315m.

Zurück zum Zitat Bearpark, M. J., Robb, M. A., & Schlegel, H. B. (1994). A direct method for the location of the lowest energy point on a potential surface crossing. Chemical Physics Letters, 223(3), 269–274. Bearpark, M. J., Robb, M. A., & Schlegel, H. B. (1994). A direct method for the location of the lowest energy point on a potential surface crossing. Chemical Physics Letters, 223(3), 269–274.

Zurück zum Zitat Belrhali, H., Nollert, P., Royant, A., Menzel, C., Rosenbusch, J. P., Landau, E. M., & Pebay-Peyroula, E. (1999). Protein, lipid and water organization in bacteriorhodopsin crystals: A molecular view of the purple membrana at 1.9 Angstrom resolution. Structure (London, England : 1993), 7(8), 909–917. Belrhali, H., Nollert, P., Royant, A., Menzel, C., Rosenbusch, J. P., Landau, E. M., & Pebay-Peyroula, E. (1999). Protein, lipid and water organization in bacteriorhodopsin crystals: A molecular view of the purple membrana at 1.9 Angstrom resolution. Structure (London, England : 1993), 7(8), 909–917.

Zurück zum Zitat Ben-Nun, M., & Martinez, T. J. (1998). Nonadiabatic molecular dynamics: Validation of the multiple spawning method for a multidimensional problem. Journal of Chemical Physics, 108(17), 7244–7257. Ben-Nun, M., & Martinez, T. J. (1998). Nonadiabatic molecular dynamics: Validation of the multiple spawning method for a multidimensional problem. Journal of Chemical Physics, 108(17), 7244–7257.

Zurück zum Zitat Berman, H. M., Westbrook, J., Feng, Z., Gilliland, G., Bhat, T. N., Weissig, H., Shindyalov, I. N., & Bourne, P. E. (2000). The protein data bank. Nucleic Acids Research, 28(1), 235–242. Berman, H. M., Westbrook, J., Feng, Z., Gilliland, G., Bhat, T. N., Weissig, H., Shindyalov, I. N., & Bourne, P. E. (2000). The protein data bank. Nucleic Acids Research, 28(1), 235–242.

Zurück zum Zitat Bernardi, F., De, S., Olivucci, M., & Robb, M. A. (1990). The mechanism of ground-state-forbidden photochemical pericyclic reactions: Evidence for real conical intersections. Journal of the American Chemical Society, 112(5), 1737–1744. Bernardi, F., De, S., Olivucci, M., & Robb, M. A. (1990). The mechanism of ground-state-forbidden photochemical pericyclic reactions: Evidence for real conical intersections. Journal of the American Chemical Society, 112(5), 1737–1744.

Zurück zum Zitat Bernardi, F., Olivucci, M., Michl, J., & Robb, M. A. (1996a). Conical intersections in the theory of organic singlet photochemistry. The Spectrum, 9, 1–6. Bernardi, F., Olivucci, M., Michl, J., & Robb, M. A. (1996a). Conical intersections in the theory of organic singlet photochemistry. The Spectrum, 9, 1–6.

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Zurück zum Zitat Braslavsky, S. E. (2007). Glossary of terms used in photochemistry, 3rd edition. Pure and Applied Chemistry, 79, 293–465. Braslavsky, S. E. (2007). Glossary of terms used in photochemistry, 3rd edition. Pure and Applied Chemistry, 79, 293–465.

Zurück zum Zitat Bravaya, K., Bochenkova, A., Granovsky, A., & Nemukhin, A. (2007). An opsin shift in rhodopsin: Retinal S0-S1 excitation in protein, in solution, and in the gas phase. Journal of the American Chemical Society, 129(43), 13035–13042. doi:10.1021/ja0732126. Bravaya, K., Bochenkova, A., Granovsky, A., & Nemukhin, A. (2007). An opsin shift in rhodopsin: Retinal S0-S1 excitation in protein, in solution, and in the gas phase. Journal of the American Chemical Society, 129(43), 13035–13042. doi:10.1021/ja0732126.

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Zurück zum Zitat Case, D. A., Pearlman, D. A., Caldwell, J. W., Cheatham, T. E., III, Wang, J., Ross, W. S., Simmerling, C. L., Darden, T. A., Merz, K. M., Stanton, R. V., Cheng, A. L., Vincent, J. J., Crowley, M., Tsui, V., Gohlke, H., Radmer, R. J., Duan, Y., Pitera, J., Massova, I., Seibel, G. L., Singh, U. C., Weiner, P. K., & Kollman, P. A. (2002). AMBER (7th ed.). San Francisco: University of California. Case, D. A., Pearlman, D. A., Caldwell, J. W., Cheatham, T. E., III, Wang, J., Ross, W. S., Simmerling, C. L., Darden, T. A., Merz, K. M., Stanton, R. V., Cheng, A. L., Vincent, J. J., Crowley, M., Tsui, V., Gohlke, H., Radmer, R. J., Duan, Y., Pitera, J., Massova, I., Seibel, G. L., Singh, U. C., Weiner, P. K., & Kollman, P. A. (2002). AMBER (7th ed.). San Francisco: University of California.

Zurück zum Zitat Cembran, A., Bernardi, F., Olivucci, M., & Garavelli, M. (2005). The retinal chromophore/chloride ion pair: Structure of the photoisomerization path and interplay of charge transfer and covalent states. Proceedings of the National Academy of Sciences of the United States of America, 102(18), 6255–6260. doi:10.1073/pnas.0408723102. Cembran, A., Bernardi, F., Olivucci, M., & Garavelli, M. (2005). The retinal chromophore/chloride ion pair: Structure of the photoisomerization path and interplay of charge transfer and covalent states. Proceedings of the National Academy of Sciences of the United States of America, 102(18), 6255–6260. doi:10.1073/pnas.0408723102.

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Zurück zum Zitat Fantacci, S., Migani, A., & Olivucci, M. (2004). CASPT2//CASSCF and TDDFT//CASSCF mapping of the excited state isomerization path of a minimal model of the retinal chromophore. The Journal of Physical Chemistry B, 108(7), 1208–1213. doi:10.1021/jp0362335. Fantacci, S., Migani, A., & Olivucci, M. (2004). CASPT2//CASSCF and TDDFT//CASSCF mapping of the excited state isomerization path of a minimal model of the retinal chromophore. The Journal of Physical Chemistry B, 108(7), 1208–1213. doi:10.1021/jp0362335.

Zurück zum Zitat Farazdel, A., & Dupuis, M. (1991). On the determination of the minimum on the crossing seam of two potential energy surfaces. Journal of Computational Chemistry, 12(2), 276–282. Farazdel, A., & Dupuis, M. (1991). On the determination of the minimum on the crossing seam of two potential energy surfaces. Journal of Computational Chemistry, 12(2), 276–282.

Zurück zum Zitat Ferré, N., & Olivucci, M. (2003a). The amide bond: Pitfalls and drawbacks of the link atom scheme. Theochem-Journal of Molecular Structure, 632, 71–82. doi:10.1016/s0166-1280(03)00289-6. Ferré, N., & Olivucci, M. (2003a). The amide bond: Pitfalls and drawbacks of the link atom scheme. Theochem-Journal of Molecular Structure, 632, 71–82. doi:10.1016/s0166-1280(03)00289-6.

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Zurück zum Zitat Ferré, N., Cembran, A., Garavelli, M., & Olivucci, M. (2004). Complete-active-space self-consistent-field/Amber parameterization of the Lys296-retinal-Glu113 rhodopsin chromophore-counterion system. Theoretical Chemistry Accounts, 112(4), 335–341. doi:10.1007/s00214-004-0593-0 Ferré, N., Cembran, A., Garavelli, M., & Olivucci, M. (2004). Complete-active-space self-consistent-field/Amber parameterization of the Lys296-retinal-Glu113 rhodopsin chromophore-counterion system. Theoretical Chemistry Accounts, 112(4), 335–341. doi:10.1007/s00214-004-0593-0

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Zurück zum Zitat Frutos, L. M., Andruniów, T., Santoro, F., Ferré, N., & Olivucci, M. (2007). Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry. Proceedings of the National Academy of Sciences of the United States of America, 104(19), 7764–7769. doi:10.1073/pnas.0701732104. Frutos, L. M., Andruniów, T., Santoro, F., Ferré, N., & Olivucci, M. (2007). Tracking the excited-state time evolution of the visual pigment with multiconfigurational quantum chemistry. Proceedings of the National Academy of Sciences of the United States of America, 104(19), 7764–7769. doi:10.1073/pnas.0701732104.

Zurück zum Zitat Gonzalez-Luque, R., Garavelli, M., Bernardi, F., Merchan, M., Robb, M. A., & Olivucci, M. (2000). Computational evidence in favor of a two-state, two-mode model of the retinal chromophore photoisomerization. Proceedings of the NationalAcademy of Sciences of the United States of America, 97(17), 9379–9384. Gonzalez-Luque, R., Garavelli, M., Bernardi, F., Merchan, M., Robb, M. A., & Olivucci, M. (2000). Computational evidence in favor of a two-state, two-mode model of the retinal chromophore photoisomerization. Proceedings of the NationalAcademy of Sciences of the United States of America, 97(17), 9379–9384.

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Zurück zum Zitat Migani, A., & Olivucci, M. (2004). A computational strategy for organic photochemistry. In W. Domcke, D. R. Yarkony, H. Köppel (Eds.), Conical intersections: Electronic structure, dynamics and spectroscopy (pp. 271–320). Singapore: World Scientific. Migani, A., & Olivucci, M. (2004). A computational strategy for organic photochemistry. In W. Domcke, D. R. Yarkony, H. Köppel (Eds.), Conical intersections: Electronic structure, dynamics and spectroscopy (pp. 271–320). Singapore: World Scientific.

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Zurück zum Zitat Pistolesi, S., Sinicropi, A., Pogni, R., Basosi, R., Ferré, N., & Olivucci, M. (2009). Modeling the fluorescence of protein-embedded tryptophans with ab initio multiconfigurational quantum chemistry: The limiting cases of parvalbumin and monellin. The Journal of Physical Chemistry B, 113(49), 16082–16090. Pistolesi, S., Sinicropi, A., Pogni, R., Basosi, R., Ferré, N., & Olivucci, M. (2009). Modeling the fluorescence of protein-embedded tryptophans with ab initio multiconfigurational quantum chemistry: The limiting cases of parvalbumin and monellin. The Journal of Physical Chemistry B, 113(49), 16082–16090.

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Zurück zum Zitat Schäfer, L. V., Groenhof, G., Klingen, A. R., Ullmann, G. M., Boggio-Pasqua, M., Robb, M. A., & Grubmueller, H. (2007). Photoswitching of the fluorescent protein asFP595: Mechanism, proton pathways, and absorption spectra. Angewandte Chemie International Edition, 46(4), 530–536. Schäfer, L. V., Groenhof, G., Klingen, A. R., Ullmann, G. M., Boggio-Pasqua, M., Robb, M. A., & Grubmueller, H. (2007). Photoswitching of the fluorescent protein asFP595: Mechanism, proton pathways, and absorption spectra. Angewandte Chemie International Edition, 46(4), 530–536.

Zurück zum Zitat Schäfer, L. V., Groenhof, G., Boggio-Pasqua, M., Robb, M. A., & Grubmuller, H. (2008). Chromophore protonation state controls photoswitching of the fluoroprotein asFP595. PLoS Computational Biology, 4(3), e1000034. Schäfer, L. V., Groenhof, G., Boggio-Pasqua, M., Robb, M. A., & Grubmuller, H. (2008). Chromophore protonation state controls photoswitching of the fluoroprotein asFP595. PLoS Computational Biology, 4(3), e1000034.

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Zurück zum Zitat Shao, Y., Molnar, L. F., Jung, Y., Kussmann, J., Ochsenfeld, C., Brown, S. T., Gilbert, A. T. B., Slipchenko, L. V., Levchenko, S. V., O’Neill, D. P., DiStasio, R. A., Lochan, R. C., Wang, T., Beran, G. J. O., Besley, N. A., Herbert, J. M., Lin, C. Y., Van Voorhis, T., Chien, S. H., Sodt, A., Steele, R. P., Rassolov, V. A., Maslen, P. E., Korambath, P. P., Adamson, R. D., Austin, B., Baker, J., Byrd, E. F. C., Dachsel, H., Doerksen, R. J., Dreuw, A., Dunietz, B. D., Dutoi, A. D., Furlani, T. R., Gwaltney, S. R., Heyden, A., Hirata, S., Hsu, C. P., Kedziora, G., Khalliulin, R. Z., Klunzinger, P., Lee, A. M., Lee, M. S., Liang, W., Lotan, I., Nair, N., Peters, B., Proynov, E. I., Pieniazek, P. A., Rhee, Y. M., Ritchie, J., Rosta, E., Sherrill, C. D., Simmonett, A. C., Subotnik, J. E., Woodcock, H. L., Zhang, W., Bell, A. T., Chakraborty, A. K., Chipman, D. M., Keil, F. J., Warshel, A., Hehre, W. J., Schaefer, H. F., Kong, J., Krylov, A. I., Gill, P. M. W., & Head-Gordon, M. (2006). Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics, 8(27), 3172–3191. Shao, Y., Molnar, L. F., Jung, Y., Kussmann, J., Ochsenfeld, C., Brown, S. T., Gilbert, A. T. B., Slipchenko, L. V., Levchenko, S. V., O’Neill, D. P., DiStasio, R. A., Lochan, R. C., Wang, T., Beran, G. J. O., Besley, N. A., Herbert, J. M., Lin, C. Y., Van Voorhis, T., Chien, S. H., Sodt, A., Steele, R. P., Rassolov, V. A., Maslen, P. E., Korambath, P. P., Adamson, R. D., Austin, B., Baker, J., Byrd, E. F. C., Dachsel, H., Doerksen, R. J., Dreuw, A., Dunietz, B. D., Dutoi, A. D., Furlani, T. R., Gwaltney, S. R., Heyden, A., Hirata, S., Hsu, C. P., Kedziora, G., Khalliulin, R. Z., Klunzinger, P., Lee, A. M., Lee, M. S., Liang, W., Lotan, I., Nair, N., Peters, B., Proynov, E. I., Pieniazek, P. A., Rhee, Y. M., Ritchie, J., Rosta, E., Sherrill, C. D., Simmonett, A. C., Subotnik, J. E., Woodcock, H. L., Zhang, W., Bell, A. T., Chakraborty, A. K., Chipman, D. M., Keil, F. J., Warshel, A., Hehre, W. J., Schaefer, H. F., Kong, J., Krylov, A. I., Gill, P. M. W., & Head-Gordon, M. (2006). Advances in methods and algorithms in a modern quantum chemistry program package. Physical Chemistry Chemical Physics, 8(27), 3172–3191.

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Zurück zum Zitat Sicilia, F., Blancafort, L., Bearpark, M. J., & Robb, M. A. (2007). Quadratic description of conical intersections: Characterization of critical points on the extended seam. The Journal of Physical Chemistry A, 111(11), 2182–2192. doi:10.1021/jp067614w. Sicilia, F., Blancafort, L., Bearpark, M. J., & Robb, M. A. (2007). Quadratic description of conical intersections: Characterization of critical points on the extended seam. The Journal of Physical Chemistry A, 111(11), 2182–2192. doi:10.1021/jp067614w.

Zurück zum Zitat Sicilia, F., Blancafort, L., Bearpark, M. J., & Robb, M. A. (2008). New algorithms for optimizing and linking conical intersection points. Journal of Chemical Theory and Computation, 4(2), 257–266. doi:10.1021/ct7002435. Sicilia, F., Blancafort, L., Bearpark, M. J., & Robb, M. A. (2008). New algorithms for optimizing and linking conical intersection points. Journal of Chemical Theory and Computation, 4(2), 257–266. doi:10.1021/ct7002435.

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Zurück zum Zitat Simons, J. (1983). Energetic principles of chemical reactions. Boston: Jones and Bartlett. Simons, J. (1983). Energetic principles of chemical reactions. Boston: Jones and Bartlett.

Zurück zum Zitat Sinicropi, A. (2002). The mechanism of light energy wastage and exploitation in 1n,p ∗ chromophores. Ph.D., University of Siena, Siena. Sinicropi, A. (2002). The mechanism of light energy wastage and exploitation in 1n,p ^∗ chromophores. Ph.D., University of Siena, Siena.

Zurück zum Zitat Sinicropi, A., Pischel, U., Basosi, R., Nau, W. M., & Olivucci, M. (2000). Conical intersections in charge-transfer induced quenching. Angewandte Chemie International Edition, 39(39), 4582–4586. Sinicropi, A., Pischel, U., Basosi, R., Nau, W. M., & Olivucci, M. (2000). Conical intersections in charge-transfer induced quenching. Angewandte Chemie International Edition, 39(39), 4582–4586.

Zurück zum Zitat Sinicropi, A., Pogni, R., Basosi, R., Robb, M. A., Gramlich, G., Nau, W. M., & Olivucci, M. (2001). Fluorescence quenching via sequential hydrogen, electron, and proton transfer In the proximity of a conical intersection. Angewandte Chemie International Edition, 40(22), 4185–4189. Sinicropi, A., Pogni, R., Basosi, R., Robb, M. A., Gramlich, G., Nau, W. M., & Olivucci, M. (2001). Fluorescence quenching via sequential hydrogen, electron, and proton transfer In the proximity of a conical intersection. Angewandte Chemie International Edition, 40(22), 4185–4189.

Zurück zum Zitat Sinicropi, A., Nau, W. M., & Olivucci, M. (2002). Excited state quenching via “unsuccessful” chemical reactions. Photochemical and Photobiological Sciences, 1(8), 537–546. Sinicropi, A., Nau, W. M., & Olivucci, M. (2002). Excited state quenching via “unsuccessful” chemical reactions. Photochemical and Photobiological Sciences, 1(8), 537–546.

Zurück zum Zitat Sinicropi, A., Page, C. S., Adam, W., & Olivucci, M. (2003). Computational study on the origin of the stereoselectivity for the photochemical denitrogenation of diazabicycloheptene. Journal of the American Chemical Society, 125(36), 10947–10959. doi:10.1021/ja0263137. Sinicropi, A., Page, C. S., Adam, W., & Olivucci, M. (2003). Computational study on the origin of the stereoselectivity for the photochemical denitrogenation of diazabicycloheptene. Journal of the American Chemical Society, 125(36), 10947–10959. doi:10.1021/ja0263137.

Zurück zum Zitat Sinicropi, A., Andruniow, T., Ferre, N., Basosi, R., & Olivucci, M. (2005). Properties of the emitting state of the green fluorescent protein resolved at the CASPT2//CASSCF/CHARMM level. Journal of the American Chemical Society, 127(33), 11534–11535. Sinicropi, A., Andruniow, T., Ferre, N., Basosi, R., & Olivucci, M. (2005). Properties of the emitting state of the green fluorescent protein resolved at the CASPT2//CASSCF/CHARMM level. Journal of the American Chemical Society, 127(33), 11534–11535.

Zurück zum Zitat Solomon, B. S., Thomas, T. F., & Steel, C. (1968). Primary processes in the photochemistry of byciclic azo compounds. Journal of the American Chemical Society, 90, 2249–2258. Solomon, B. S., Thomas, T. F., & Steel, C. (1968). Primary processes in the photochemistry of byciclic azo compounds. Journal of the American Chemical Society, 90, 2249–2258.

Zurück zum Zitat Strambi, A., Coto, P. B., Ferré, N., & Olivucci, M. (2007). Effects of water re-location and cavity trimming on the CASPT2//CASSCF/AMBER excitation energy of rhodopsin. Theoretical Chemistry Accounts, 118(1), 185–191. doi:10.1007/s00214-007-0273-y. Strambi, A., Coto, P. B., Ferré, N., & Olivucci, M. (2007). Effects of water re-location and cavity trimming on the CASPT2//CASSCF/AMBER excitation energy of rhodopsin. Theoretical Chemistry Accounts, 118(1), 185–191. doi:10.1007/s00214-007-0273-y.

Zurück zum Zitat Teller, D. C., Okada, T., Behnke, C. A., Palczewski, K., & Stenkamp, R. E. (2001). Advances in determination of a high-resolution three-dimensional structure of rhodopsin, a model of G-protein-coupled receptors (GPCRs). Biochemistry-US, 40, 7761–7772. Teller, D. C., Okada, T., Behnke, C. A., Palczewski, K., & Stenkamp, R. E. (2001). Advances in determination of a high-resolution three-dimensional structure of rhodopsin, a model of G-protein-coupled receptors (GPCRs). Biochemistry-US, 40, 7761–7772.

Zurück zum Zitat Turro, N. J., Ramamurthy, V., & Scaiano, J. C. (2009). Principles of molecular photochemistry: An introduction. Sausalito: University Science Books. Turro, N. J., Ramamurthy, V., & Scaiano, J. C. (2009). Principles of molecular photochemistry: An introduction. Sausalito: University Science Books.

Zurück zum Zitat Valsson, O., & Filippi, C. (2010). Photoisomerization of model retinal chromophores: Insight from quantum monte carlo and multiconfigurational perturbation theory. Journal of Chemical Theory and Computation, 6(4), 1275–1292. doi:10.1021/ct900692y. Valsson, O., & Filippi, C. (2010). Photoisomerization of model retinal chromophores: Insight from quantum monte carlo and multiconfigurational perturbation theory. Journal of Chemical Theory and Computation, 6(4), 1275–1292. doi:10.1021/ct900692y.

Zurück zum Zitat Virshup, A. M., Punwong, C., Pogorelov, T. V., Lindquist, B. A., Ko, C., & Martinez, T. J. (2009). Photodynamics in complex environments: Ab initio multiple spawning quantum mechanical/molecular mechanical dynamics. The Journal of Physical Chemistry B, 113(11), 3280–3291. doi:10.1021/jp8073464. Virshup, A. M., Punwong, C., Pogorelov, T. V., Lindquist, B. A., Ko, C., & Martinez, T. J. (2009). Photodynamics in complex environments: Ab initio multiple spawning quantum mechanical/molecular mechanical dynamics. The Journal of Physical Chemistry B, 113(11), 3280–3291. doi:10.1021/jp8073464.

Zurück zum Zitat Vreven, T., Bernardi, F., Garavelli, M., Olivucci, M., Robb, M. A., & Schlegel, H. B. (1997). Ab initio photoisomerization dynamics of a simple retinal chromophore model. Journal of the American Chemical Society, 119(51), 12687–12688. Vreven, T., Bernardi, F., Garavelli, M., Olivucci, M., Robb, M. A., & Schlegel, H. B. (1997). Ab initio photoisomerization dynamics of a simple retinal chromophore model. Journal of the American Chemical Society, 119(51), 12687–12688.

Zurück zum Zitat Wanko, M., Garavelli, M., Bernardi, F., Niehaus, T. A., Frauenheim, T., & Elstner, M. (2004). A global investigation of excited state surfaces within time-dependent density-functional response theory. Journal of Chemical Physics, 120(4), 1674–1692. Wanko, M., Garavelli, M., Bernardi, F., Niehaus, T. A., Frauenheim, T., & Elstner, M. (2004). A global investigation of excited state surfaces within time-dependent density-functional response theory. Journal of Chemical Physics, 120(4), 1674–1692.

Zurück zum Zitat Wanko, M., Hoffmann, M., Strodel, P., Koslowski, A., Thiel, W., Neese, F., Frauenheim, T., Elstner, M. (2005). Calculating absorption shifts for retinal proteins: Computational challenges. The Journal of Physical Chemistry B, 109(8), 3606–3615. doi:10.1021/jp0463060. Wanko, M., Hoffmann, M., Strodel, P., Koslowski, A., Thiel, W., Neese, F., Frauenheim, T., Elstner, M. (2005). Calculating absorption shifts for retinal proteins: Computational challenges. The Journal of Physical Chemistry B, 109(8), 3606–3615. doi:10.1021/jp0463060.

Zurück zum Zitat Warshel, A. (1976). Bicycle-pedal model for the first step in the vision process. Nature, 260(5553), 679–683. Warshel, A. (1976). Bicycle-pedal model for the first step in the vision process. Nature, 260(5553), 679–683.

Zurück zum Zitat Warshel, A., & Barboy, N. (1982). Energy storage and reaction pathways in the first step of the vision process. Journal of the American Chemical Society, 104(6), 1469–1476. Warshel, A., & Barboy, N. (1982). Energy storage and reaction pathways in the first step of the vision process. Journal of the American Chemical Society, 104(6), 1469–1476.

Zurück zum Zitat Warshel, A., & Chu, Z. T. (2001). Nature of the Surface Crossing Process in bacteriorhodopsin: Computer simulations of the quantum dynamics of the primary photochemical event. The Journal of Physical Chemistry B, 105, 9857–9871. Warshel, A., & Chu, Z. T. (2001). Nature of the Surface Crossing Process in bacteriorhodopsin: Computer simulations of the quantum dynamics of the primary photochemical event. The Journal of Physical Chemistry B, 105, 9857–9871.

Zurück zum Zitat Warshel, A., & Levitt, M. (1976). Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme. Journal of Molecular Biology, 103(2), 227–249. Warshel, A., & Levitt, M. (1976). Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme. Journal of Molecular Biology, 103(2), 227–249.

Zurück zum Zitat Warshel, A., Chu, Z. T., & Hwang, J.-K. (1991). The dynamics of the primary event in rhodopsins revisited. Chemical Physics, 158 303–314. Warshel, A., Chu, Z. T., & Hwang, J.-K. (1991). The dynamics of the primary event in rhodopsins revisited. Chemical Physics, 158 303–314.

Zurück zum Zitat Weingart, O. (2007) The twisted C11 = C12 bond of the rhodopsin chromophore–a photochemical hot spot. Journal of the American Chemical Society, 129(35), 10618–10619. doi:10.1021/ja071793t. Weingart, O. (2007) The twisted C11 = C12 bond of the rhodopsin chromophore–a photochemical hot spot. Journal of the American Chemical Society, 129(35), 10618–10619. doi:10.1021/ja071793t.

Zurück zum Zitat Weingart, O., Migani, A., Olivucci, M., Robb, M. A., Buss, V., & Hunt, P. (2004). Probing the photochemical funnel of a retinal chromophore model via zero-point energy sampling semiclassical dynamics. The Journal of Physical Chemistry A, 108(21), 4685–4693. doi:10.1021/jp049140b. Weingart, O., Migani, A., Olivucci, M., Robb, M. A., Buss, V., & Hunt, P. (2004). Probing the photochemical funnel of a retinal chromophore model via zero-point energy sampling semiclassical dynamics. The Journal of Physical Chemistry A, 108(21), 4685–4693. doi:10.1021/jp049140b.

Zurück zum Zitat Werner, H.-J., Knowles, P. J., Lindh, R., Manby, F. R., Schuetz, M., Celani, P., Korona, T., Mitrushenkov, A., Rauhut, G., Adler, T. B., Amos, R. D., Bernhardsson, A., Berning, A., Cooper, D. L., Deegan, M. J. O., Dobbyn, A. J., Eckert, F., Goll, E., Hampel, C., Hetzer, G., Hrenar, T., Knizia, G., Koeppl, C., Liu, Y., Lloyd, A. W., Mata, R. A., May, A. J., McNicholas, S. J., Meyer, W., Mura, M. E., Nicklass, A., Palmieri, P., Pflueger, K., Pitzer, R., Reiher, M., Schumann, U., Stoll, H., Stone, A. J., Tarroni, R., Thorsteinsson, T., Wang, M., & Wolf, A. (2008). MOLPRO, a package of ab initio programs (Version 2008.3 ed.). Cardiff: Unversity of Cardiff. Werner, H.-J., Knowles, P. J., Lindh, R., Manby, F. R., Schuetz, M., Celani, P., Korona, T., Mitrushenkov, A., Rauhut, G., Adler, T. B., Amos, R. D., Bernhardsson, A., Berning, A., Cooper, D. L., Deegan, M. J. O., Dobbyn, A. J., Eckert, F., Goll, E., Hampel, C., Hetzer, G., Hrenar, T., Knizia, G., Koeppl, C., Liu, Y., Lloyd, A. W., Mata, R. A., May, A. J., McNicholas, S. J., Meyer, W., Mura, M. E., Nicklass, A., Palmieri, P., Pflueger, K., Pitzer, R., Reiher, M., Schumann, U., Stoll, H., Stone, A. J., Tarroni, R., Thorsteinsson, T., Wang, M., & Wolf, A. (2008). MOLPRO, a package of ab initio programs (Version 2008.3 ed.). Cardiff: Unversity of Cardiff.

Zurück zum Zitat Yamamoto, N., Olivucci, M., Celani, P., Bernardi, F., & Robb, M. A. (1998). An MC-SCF/MP2 study of the photochemistry of 2,3-diazabicyclo [2.2.1] hept-2-ene: Production and fate of diazenyl and hydrazonyl biradicals. Journal of the American Chemical Society, 120(10), 2391–2407. Yamamoto, N., Olivucci, M., Celani, P., Bernardi, F., & Robb, M. A. (1998). An MC-SCF/MP2 study of the photochemistry of 2,3-diazabicyclo [2.2.1] hept-2-ene: Production and fate of diazenyl and hydrazonyl biradicals. Journal of the American Chemical Society, 120(10), 2391–2407.

Zurück zum Zitat Yarkony, D. R. (1993). Systematic determination of intersections of potential energy surfaces using a Lagrange multiplier constrained procedure. Journal of Physical Chemistry, 97(17), 4407–4412. Yarkony, D. R. (1993). Systematic determination of intersections of potential energy surfaces using a Lagrange multiplier constrained procedure. Journal of Physical Chemistry, 97(17), 4407–4412.