Femtosecond study on the isomerization dynamics of NK88. I. Ground-state dynamics after photoexcitation (351 views)
J Chem Phys (ISSN: 0021-9606, 0021-9606print, 0897-690online), 2006 Jul 28; 125(4): 44512-44544.
Export to BibTeX Export to EndNote
Paper type: Abstract, Conference, Research Support, Non-U. S. Gov'T, Journal Article,
Impact factor: 3.247, 5-year impact factor: 3.043
Url: Not available.
Keywords: Ground State, Isomerization, Methanol, Phase Equilibria, Probability Density Function, Cyanines, Molecular Systems, Photoisomerization, Plesset Perturbation Theory Calculations, Molecular Dynamics, Diethyl 2, Thiacyanine, -Diethyl-2, -Thiacyanine, 5 Fluoro 2 Thiocytosine, 5-Fluoro-2-Thiocytosine, Carbocyanine, Drug Derivative, Ethylene Glycol, Anisotropy, Article, Chemical Structure, Chemistry, Computer Program, Conformation, Laser, Light, Methodology, Photochemistry, Spectrophotometry, Statistical Model, Temperature, Thermodynamics, Molecular Conformation, Software, Time Factors, Absorption, Cytosine Analogs, Derivatives Chemistry, Ethylene Glycol Chemistry, Methanol Chemistry, Photochemistry Methods, Carbocyanines Chemistry,
Affiliations:
*** IBB - CNR ***
Physikalisches Institut, Universit t W rzburg, Am Hubland, D-97074 W rzburg, Germany
Istituto di Biostrutture e Biommagini, CNR, via Mezzocannone 6, 1-80134 Napoli, Italy
Istituto per i Processi Chimico-Fisici, CNR, CNR di Pisa, Area della Ricerca, via Moruzzi 1, 1-56124 Pisa, Italy
References:
(2004) Femtochemistry and Femtobiology: Ultrafast Events in Molecular Science, , edited by M. Martin and J. T. Hynes (Elsevier Science, New York
Assion, A., Baumert, T., Bergt, M., Brixner, T., Kiefer, B., Seyfried, W., Strehle, M., Gerber, G., (1998) Science, 282, p. 919
Weinacht, T. C., Ahn, J., Bucksbaum, P. H., (1999) Nature (London), 397, p. 233
Brixner, T., Damrauer, N. H., Niklaus, P., Gerber, G., (2001) Nature (London), 414, p. 57
Levis, R. J., Menkir, G. M., Rabitz, H., (2001) Science, 292, p. 709
Herek, J. L., Wohlleben, W., Cogdell, R. J., Zeidler, D., Motzkus, M., (2002) Nature (London), 417, p. 533
Daniel, C., Full, J., Gonzalez, L., Lupulescu, C., Manz, J., Merli, A., Vajda, ., W ste, L., (2003) Science, 299, p. 536
Vogt, G., Krampert, G., Niklaus, P., Nuernberger, P., Gerber, G., (2005) Phys. Rev. Lett., 94, p. 068305
Brixner, T., Gerber, G., (2003) ChemPhysChem, 4, p. 418
Schoenlein, R. W., Peteanu, L. A., Mathies, R. A., Shank, C. V., (1991) Science, 254, p. 412
Wang, Q., Schoenlein, R. W., Peteanu, L. A., Mathies, R. A., Shank, C. V., (1994) Science, 266, p. 422
Kaliteevskaya, E. N., Razumova, T. K., Tarnovskii, A. N., (1999) Opt. Spectrosc., 86, p. 126
Spaeth, M. L., Bortfeld, D. P., (1966) Appl. Phys. Lett., 9, p. 179
Sibbett, W., Taylor, J., Welford, D., (1981) IEEE J. Quantum Electron., 17, p. 500
Langford, N., Smith, K., Sibbett, W., (1987) Opt. Lett., 12, p. 903
Naber, A., Fischer, U. C., Kirchner, S., Dziomba, T., Kollar, G., Chi, L. F., Fuchs, H., (1999) J. Phys. Chem. B, 103, p. 2709
Gretchikhine, A., Schweitzer, G., Van Der Auweraer, M., De Keyzer, R., Vandenbroucke, D., Schryver, F. C. D., (1999) J. Appl. Phys., 85, p. 1283
Khazraji, A. C., Hotchandani, S., Das, S., Kamat, P. V., (1999) J. Phys. Chem. B, 103, p. 4693
Yonezawa, Y., Kometani, N., Sakaue, T., Yano, A., (2005) J. Photochem. Photobiol., A, 171, p. 1
Kim, J. S., Nam, T. Y., Huh, Y. J., (1997) Korean J. Chem. Eng., 14, p. 88
Improta, R., Santoro, F., (2005) J. Chem. Theory Comput., 1, p. 215
Hunt, P. A., Robb, M. A., (2005) J. Am. Chem. Soc., 127, p. 5720
Sanchez-Galvez, A., Hunt, P., Robb, M. A., Olivucci, M., Vreven, T., Schlegel, H., (2000) J. Am. Chem. Soc., 122, p. 2911
Mandai, A. K., Pal, M. K., (2000) Chem. Phys., 253, p. 115
Peyratout, C., Daehne, L., (2002) Phys. Chem. Chem. Phys., 4, p. 3032
Meyer, Y. H., Pittman, M., Plaza, P., (1998) J. Photochem. Photobiol., A, 114, p. 1
Sundstr m, V., Gillbro, T., (1982) J. Phys. Chem., 86, p. 1788
kesson, E., Bergstro m, H., Sundstro m, V., Gillbro, T., (1986) Chem. Phys. Lett., 126, p. 385
berg, U., Sundstr m, V., (1991) Chem. Phys. Lett., 185, p. 461
berg, U., kesson, E., Sundstr m, V., (1993) Chem. Phys. Lett., 215, p. 388
Yartsev, A., Alvarez, J. L., berg, U., Sundstr m, V., (1995) Chem. Phys. Lett., 243, p. 281
Xu, Q. H., Fleming, G. R., (2001) J. Phys. Chem. A, 105, p. 10187
Zhang, T., Chen, C., Gong, Q., Yan, W., Wang, S., Yang, H., Jian, H., Xu, G., (1998) Chem. Phys. Lett., 298, p. 236
Hasche, T., Ashworth, S. H., Riedle, E., Woerner, M., Elsaesser, T., (1995) Chem. Phys. Lett., 244, p. 164
Misawa, K., Kobayashi, T., (2000) J. Chem. Phys., 113, p. 7546
Churio, M. S., Angermund, K. P., Braslavsky, S. E., (1994) J. Phys. Chem. B, 98, p. 1776
Nakatsu, K., Yoshioka, H., Aoki, T., Chem. Lett., 1972, p. 339
Katayama, N., Ozaki, Y., Yasui, S., Iriyama, K., (1992) J. Mol. Struct., 274, p. 171
Ghelli, S., Ponterini, G., (1995) J. Mol. Struct., 355, p. 193
Vogt, G., Nuernberger, P., Gerber, G., Improta, R., Santoro, F., (2006) J. Chem. Phys., 125, p. 044513. , following paper
Bafiares, L., Baumert, T., Bergt, M., Kiefer, B., Gerber, G., (1998) J. Chem. Phys., 108, p. 5799
Stoutland, P. O., Lambry, J. -C., Martin, J. -L., Woodruff, W. H., (1995) J. Phys. Chem., 95, p. 6406
Zhang, J. Z., Schwartz, B. J., King, J., Harris, C. B., (1992) J. Am. Chem. Soc., 114, p. 10921
Gulbinas, V., Kodis, G., Jursenas, S., Valkunas, L., Graodis, A., Mialocq, J. C., Pommeret, S., Gustavsson, T., (1999) J. Phys. Chem. A, 103, p. 3969
Haran, G., Morlino, E. A., Matthes, J., Calender, R. H., Hochstrasser, R. M., (1999) J. Phys. Chem. A, 103, p. 2202
Yoder, L. M., Cole, A. G., Walker II, L. A., Sension, R. J., (2001) J. Phys. Chem. B, 105, p. 12180
Larsen, D. S., Vengris, M., Van Stokkum, I. H. M., Van Der Horst, M. A., De Weerd, F. L., Hellingwerf, K. J., Van Grondelle, R., (2004) Biophys. J., 86, p. 2538
Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158
Enzerhof, M., Scuseria, G. E., (1999) J. Chem. Phys., 110, p. 5029
Peng, C., Schlegel, H. B., (1994) Isr. J. Chem., 33, p. 449
Peng, C., Ayala, P. Y., Schlegel, H. B., Frisch, M. J., (1996) J. Comput. Chem., 17, p. 49
Wesolowski, T. A., Parisel, O., Ellinger, Y., Weber, J., (1997) J. Phys. Chem. A, 101, p. 7818
Kamiya, M., Tsuneda, T., Hirao, K., (2002) J. Chem. Phys., 117, p. 6010
Tsuzuki, S., L thi, H. P., (2001) J. Chem. Phys., 114, p. 3949
Improta, R., Barone, V., (2004) J. Comput. Chem., 25, p. 1333
Cossi, M., Rega, N., Scalmani, G., Barone, V., (2001) J. Chem. Phys., 114, p. 5691
Barone, V., Cossi, M., Tomasi, J., (1997) J. Chem. Phys., 107, p. 3210
Cossi, M., Barone, V., (2001) J. Chem. Phys., 115, p. 4708
Frisch, M. J., Trucks, G. W., Schlegel, H. B., (2003) Gaussian 03, Revision B. 01, , Gaussian, Inc., Pittsburgh, PA
Yeh, A. T., Shank, C. V., McCusker, J. K., (2000) Science, 289, p. 935
Wallin, S., Davidsson, J., Modin, J., Hammarstr m, L., (2005) J. Phys. Chem. A, 109, p. 4697
Shaw, G. B., Brown, C. L., Papanikolas, J. M., (2002) J. Phys. Chem. A, 106, p. 1483
Wynne, K., Reid, G. D., Hochstrasser, R. M., (1996) J. Chem. Phys., 105, p. 2287
Toele, P., Zhang, H., Glasbeek, M., (2002) J. Phys. Chem. A, 106, p. 3651
Nikowa, L., Schwarzer, D., Troe, J., (1995) Chem. Phys. Lett., 233, p. 303
Kovalenko, S. A., Schanz, R., Farztdinov, V. M., Hennig, H., Ernsting, N. P., (2000) Chem. Phys. Lett., 323, p. 312
Roth, N. J. L., Craig, A. C., (1974) J. Phys. Chem., 78, p. 1154
Glasstone, S., Laidler, K. J., Eyring, H., (1941) The Theory of Rate Processes, , McGraw-Hill, New York
Laidler, K. J., (1969) Theories of Chemical Reaction Rates, , McGraw-Hill, London
(2004) Conical Intersections-electronic Structure, Dynamics and Spectroscopy, , edited by W. Domcke, D. R. Yarkony, and H. Koppels (World Scientific, Singapore)
http: //www. aip. org/pubservs/epaps. htmlUR - http: //www. scopus. com/inward/record. url? eid=2-s2. 0-33746848473&partnerID=40&md5=a916bb1bb9bfe19bb6a65e60dede1749
J Chem Phys (ISSN: 0021-9606, 0021-9606print, 0897-690online), 2006 Jul 28; 125(4): 44512-44544.
Export to BibTeX Export to EndNote
Paper type: Abstract, Conference, Research Support, Non-U. S. Gov'T, Journal Article,
Impact factor: 3.247, 5-year impact factor: 3.043
Url: Not available.
Keywords: Ground State, Isomerization, Methanol, Phase Equilibria, Probability Density Function, Cyanines, Molecular Systems, Photoisomerization, Plesset Perturbation Theory Calculations, Molecular Dynamics, Diethyl 2, Thiacyanine, -Diethyl-2, -Thiacyanine, 5 Fluoro 2 Thiocytosine, 5-Fluoro-2-Thiocytosine, Carbocyanine, Drug Derivative, Ethylene Glycol, Anisotropy, Article, Chemical Structure, Chemistry, Computer Program, Conformation, Laser, Light, Methodology, Photochemistry, Spectrophotometry, Statistical Model, Temperature, Thermodynamics, Molecular Conformation, Software, Time Factors, Absorption, Cytosine Analogs, Derivatives Chemistry, Ethylene Glycol Chemistry, Methanol Chemistry, Photochemistry Methods, Carbocyanines Chemistry,
Affiliations:
*** IBB - CNR ***
Physikalisches Institut, Universit t W rzburg, Am Hubland, D-97074 W rzburg, Germany
Istituto di Biostrutture e Biommagini, CNR, via Mezzocannone 6, 1-80134 Napoli, Italy
Istituto per i Processi Chimico-Fisici, CNR, CNR di Pisa, Area della Ricerca, via Moruzzi 1, 1-56124 Pisa, Italy
References:
(2004) Femtochemistry and Femtobiology: Ultrafast Events in Molecular Science, , edited by M. Martin and J. T. Hynes (Elsevier Science, New York
Assion, A., Baumert, T., Bergt, M., Brixner, T., Kiefer, B., Seyfried, W., Strehle, M., Gerber, G., (1998) Science, 282, p. 919
Weinacht, T. C., Ahn, J., Bucksbaum, P. H., (1999) Nature (London), 397, p. 233
Brixner, T., Damrauer, N. H., Niklaus, P., Gerber, G., (2001) Nature (London), 414, p. 57
Levis, R. J., Menkir, G. M., Rabitz, H., (2001) Science, 292, p. 709
Herek, J. L., Wohlleben, W., Cogdell, R. J., Zeidler, D., Motzkus, M., (2002) Nature (London), 417, p. 533
Daniel, C., Full, J., Gonzalez, L., Lupulescu, C., Manz, J., Merli, A., Vajda, ., W ste, L., (2003) Science, 299, p. 536
Vogt, G., Krampert, G., Niklaus, P., Nuernberger, P., Gerber, G., (2005) Phys. Rev. Lett., 94, p. 068305
Brixner, T., Gerber, G., (2003) ChemPhysChem, 4, p. 418
Schoenlein, R. W., Peteanu, L. A., Mathies, R. A., Shank, C. V., (1991) Science, 254, p. 412
Wang, Q., Schoenlein, R. W., Peteanu, L. A., Mathies, R. A., Shank, C. V., (1994) Science, 266, p. 422
Kaliteevskaya, E. N., Razumova, T. K., Tarnovskii, A. N., (1999) Opt. Spectrosc., 86, p. 126
Spaeth, M. L., Bortfeld, D. P., (1966) Appl. Phys. Lett., 9, p. 179
Sibbett, W., Taylor, J., Welford, D., (1981) IEEE J. Quantum Electron., 17, p. 500
Langford, N., Smith, K., Sibbett, W., (1987) Opt. Lett., 12, p. 903
Naber, A., Fischer, U. C., Kirchner, S., Dziomba, T., Kollar, G., Chi, L. F., Fuchs, H., (1999) J. Phys. Chem. B, 103, p. 2709
Gretchikhine, A., Schweitzer, G., Van Der Auweraer, M., De Keyzer, R., Vandenbroucke, D., Schryver, F. C. D., (1999) J. Appl. Phys., 85, p. 1283
Khazraji, A. C., Hotchandani, S., Das, S., Kamat, P. V., (1999) J. Phys. Chem. B, 103, p. 4693
Yonezawa, Y., Kometani, N., Sakaue, T., Yano, A., (2005) J. Photochem. Photobiol., A, 171, p. 1
Kim, J. S., Nam, T. Y., Huh, Y. J., (1997) Korean J. Chem. Eng., 14, p. 88
Improta, R., Santoro, F., (2005) J. Chem. Theory Comput., 1, p. 215
Hunt, P. A., Robb, M. A., (2005) J. Am. Chem. Soc., 127, p. 5720
Sanchez-Galvez, A., Hunt, P., Robb, M. A., Olivucci, M., Vreven, T., Schlegel, H., (2000) J. Am. Chem. Soc., 122, p. 2911
Mandai, A. K., Pal, M. K., (2000) Chem. Phys., 253, p. 115
Peyratout, C., Daehne, L., (2002) Phys. Chem. Chem. Phys., 4, p. 3032
Meyer, Y. H., Pittman, M., Plaza, P., (1998) J. Photochem. Photobiol., A, 114, p. 1
Sundstr m, V., Gillbro, T., (1982) J. Phys. Chem., 86, p. 1788
kesson, E., Bergstro m, H., Sundstro m, V., Gillbro, T., (1986) Chem. Phys. Lett., 126, p. 385
berg, U., Sundstr m, V., (1991) Chem. Phys. Lett., 185, p. 461
berg, U., kesson, E., Sundstr m, V., (1993) Chem. Phys. Lett., 215, p. 388
Yartsev, A., Alvarez, J. L., berg, U., Sundstr m, V., (1995) Chem. Phys. Lett., 243, p. 281
Xu, Q. H., Fleming, G. R., (2001) J. Phys. Chem. A, 105, p. 10187
Zhang, T., Chen, C., Gong, Q., Yan, W., Wang, S., Yang, H., Jian, H., Xu, G., (1998) Chem. Phys. Lett., 298, p. 236
Hasche, T., Ashworth, S. H., Riedle, E., Woerner, M., Elsaesser, T., (1995) Chem. Phys. Lett., 244, p. 164
Misawa, K., Kobayashi, T., (2000) J. Chem. Phys., 113, p. 7546
Churio, M. S., Angermund, K. P., Braslavsky, S. E., (1994) J. Phys. Chem. B, 98, p. 1776
Nakatsu, K., Yoshioka, H., Aoki, T., Chem. Lett., 1972, p. 339
Katayama, N., Ozaki, Y., Yasui, S., Iriyama, K., (1992) J. Mol. Struct., 274, p. 171
Ghelli, S., Ponterini, G., (1995) J. Mol. Struct., 355, p. 193
Vogt, G., Nuernberger, P., Gerber, G., Improta, R., Santoro, F., (2006) J. Chem. Phys., 125, p. 044513. , following paper
Bafiares, L., Baumert, T., Bergt, M., Kiefer, B., Gerber, G., (1998) J. Chem. Phys., 108, p. 5799
Stoutland, P. O., Lambry, J. -C., Martin, J. -L., Woodruff, W. H., (1995) J. Phys. Chem., 95, p. 6406
Zhang, J. Z., Schwartz, B. J., King, J., Harris, C. B., (1992) J. Am. Chem. Soc., 114, p. 10921
Gulbinas, V., Kodis, G., Jursenas, S., Valkunas, L., Graodis, A., Mialocq, J. C., Pommeret, S., Gustavsson, T., (1999) J. Phys. Chem. A, 103, p. 3969
Haran, G., Morlino, E. A., Matthes, J., Calender, R. H., Hochstrasser, R. M., (1999) J. Phys. Chem. A, 103, p. 2202
Yoder, L. M., Cole, A. G., Walker II, L. A., Sension, R. J., (2001) J. Phys. Chem. B, 105, p. 12180
Larsen, D. S., Vengris, M., Van Stokkum, I. H. M., Van Der Horst, M. A., De Weerd, F. L., Hellingwerf, K. J., Van Grondelle, R., (2004) Biophys. J., 86, p. 2538
Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158
Enzerhof, M., Scuseria, G. E., (1999) J. Chem. Phys., 110, p. 5029
Peng, C., Schlegel, H. B., (1994) Isr. J. Chem., 33, p. 449
Peng, C., Ayala, P. Y., Schlegel, H. B., Frisch, M. J., (1996) J. Comput. Chem., 17, p. 49
Wesolowski, T. A., Parisel, O., Ellinger, Y., Weber, J., (1997) J. Phys. Chem. A, 101, p. 7818
Kamiya, M., Tsuneda, T., Hirao, K., (2002) J. Chem. Phys., 117, p. 6010
Tsuzuki, S., L thi, H. P., (2001) J. Chem. Phys., 114, p. 3949
Improta, R., Barone, V., (2004) J. Comput. Chem., 25, p. 1333
Cossi, M., Rega, N., Scalmani, G., Barone, V., (2001) J. Chem. Phys., 114, p. 5691
Barone, V., Cossi, M., Tomasi, J., (1997) J. Chem. Phys., 107, p. 3210
Cossi, M., Barone, V., (2001) J. Chem. Phys., 115, p. 4708
Frisch, M. J., Trucks, G. W., Schlegel, H. B., (2003) Gaussian 03, Revision B. 01, , Gaussian, Inc., Pittsburgh, PA
Yeh, A. T., Shank, C. V., McCusker, J. K., (2000) Science, 289, p. 935
Wallin, S., Davidsson, J., Modin, J., Hammarstr m, L., (2005) J. Phys. Chem. A, 109, p. 4697
Shaw, G. B., Brown, C. L., Papanikolas, J. M., (2002) J. Phys. Chem. A, 106, p. 1483
Wynne, K., Reid, G. D., Hochstrasser, R. M., (1996) J. Chem. Phys., 105, p. 2287
Toele, P., Zhang, H., Glasbeek, M., (2002) J. Phys. Chem. A, 106, p. 3651
Nikowa, L., Schwarzer, D., Troe, J., (1995) Chem. Phys. Lett., 233, p. 303
Kovalenko, S. A., Schanz, R., Farztdinov, V. M., Hennig, H., Ernsting, N. P., (2000) Chem. Phys. Lett., 323, p. 312
Roth, N. J. L., Craig, A. C., (1974) J. Phys. Chem., 78, p. 1154
Glasstone, S., Laidler, K. J., Eyring, H., (1941) The Theory of Rate Processes, , McGraw-Hill, New York
Laidler, K. J., (1969) Theories of Chemical Reaction Rates, , McGraw-Hill, London
(2004) Conical Intersections-electronic Structure, Dynamics and Spectroscopy, , edited by W. Domcke, D. R. Yarkony, and H. Koppels (World Scientific, Singapore)
http: //www. aip. org/pubservs/epaps. htmlUR - http: //www. scopus. com/inward/record. url? eid=2-s2. 0-33746848473&partnerID=40&md5=a916bb1bb9bfe19bb6a65e60dede1749
Femtosecond study on the isomerization dynamics of NK88. I. Ground-state dynamics after photoexcitation
Recently, optimal control of a photoisomerization reaction in the liquid phase was demonstrated for the first time on the system 3, 3 (') -diethyl-2, 2 (') -thiacyanine (NK88). Additionally, the class of cyanines to which the molecule NK88 belongs draws a lot of attention in different recent theoretical publications. Therefore, a better understanding of the molecular dynamics of this molecular system is of special interest. Experiments using the femtosecond pump-supercontinuum probe technique with an excitation wavelength of 400 nm and a spectral range from 370 to 620 nm for the probe beam have been performed. In order to analyze the dynamics properly the time window has been chosen to comprise the characteristic times of the contributing processes, additionally we have employed two solvents, methanol and ethylene glycol, and have conducted anisotropy measurements. The spectroscopic data have been assigned to different molecular states with the help of density functional theory and second-order Moller-Plesset perturbation theory calculations. The analysis of the data has revealed in the most likely model that three different isomers exist with different lifetimes. On the basis of experimental and theoretical data, a conclusive scheme of the isomerization reaction is presented. (c) 2006 American Institute of Physics
Recently, optimal control of a photoisomerization reaction in the liquid phase was demonstrated for the first time on the system 3, 3 (') -diethyl-2, 2 (') -thiacyanine (NK88). Additionally, the class of cyanines to which the molecule NK88 belongs draws a lot of attention in different recent theoretical publications. Therefore, a better understanding of the molecular dynamics of this molecular system is of special interest. Experiments using the femtosecond pump-supercontinuum probe technique with an excitation wavelength of 400 nm and a spectral range from 370 to 620 nm for the probe beam have been performed. In order to analyze the dynamics properly the time window has been chosen to comprise the characteristic times of the contributing processes, additionally we have employed two solvents, methanol and ethylene glycol, and have conducted anisotropy measurements. The spectroscopic data have been assigned to different molecular states with the help of density functional theory and second-order Moller-Plesset perturbation theory calculations. The analysis of the data has revealed in the most likely model that three different isomers exist with different lifetimes. On the basis of experimental and theoretical data, a conclusive scheme of the isomerization reaction is presented. (c) 2006 American Institute of Physics
Femtosecond study on the isomerization dynamics of NK88. I. Ground-state dynamics after photoexcitation
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Femtosecond study on the isomerization dynamics of NK88. I. Ground-state dynamics after photoexcitation
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* Quantum dynamics of ultrafast photoinduced processes in biological molecules (258 views)
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 667-670.
Impact Factor: 0
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Santoro F, Barone V, Gustavsson T, Improta R
* Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water (430 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.
Impact Factor: 7.696
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D'Ambrosio K, Pedone E, Langella E, De Simone G, Rossi M, Pedone C, Bartolucci S
* A novel member of the protein disulfide oxidoreductase family from Aeropyrum pernix K1: Structure, function and electrostatics (475 views)
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2006 Sep 29; 362(4): 743-752.
Impact Factor: 4.89
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Improta R, Barone V, Scalmani G, Frisch MJ
* A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (332 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Sep 7; 125(5): N/D-N/D.
Impact Factor: 3.166
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Vogt G, Nuernberger P, Gerber G, Improta R, Santoro F, Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
* Femtosecond study on the isomerization dynamics of NK88. II. Excited-state dynamics (339 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Jul 28; 125(4): 44512-44512.
Impact Factor: 3.166
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Barone V, Newton MD, Improta R
* Dissociative electron transfer in donor - Peptide - Acceptor systems: Results for kinetic parameters from a density functional/polarizable continuum model (247 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jun 29; 110(25): 12632-12639.
Impact Factor: 4.115
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Gustavsson T, Banyasz A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R
* Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives (468 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.
Impact Factor: 7.696
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Picone D, Di Fiore A, Ercole C, Franzese M, Sica F, Tomaselli S, Mazzarella L
* The role of the hinge loop in domain swapping - The special case of bovine seminal ribonuclease (365 views)
Jbc Papers (ISSN: 0021-9258, 1083-351x, 0021-9258linking), 2005 Apr 8; 280(14): 13771-13778.
Impact Factor: 5.854
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De Simone G, Menchise V, Alterio V, Mandrich L, Rossi M, Manco G, Pedone C
* The crystal structure of an EST2 mutant unveils structural insights on the H group of the carboxylesterase/lipase family (811 views)
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2004 Oct 8; 343(1): 137-146.
Impact Factor: 5.542
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Improta R, Barone V
* Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals (295 views)
Chem Rev (ISSN: 0009-2665), 2004 Mar; 104(3): 1231-1253.
Impact Factor: 20.233
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Improta R, Barone V
* Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions (405 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2004; 25(11): 1333-1341.
Impact Factor: 3.168
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Barone V, Formaggio F, Improta R, Polo F, Maran F
* Electron transfer to and conformational preferences of Aib oligo-peptides (385 views)
Proc Electrochem Soc, 2004; 10: 29-32.
Impact Factor: 0
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Mangiapia G, Accardo A, Celso FL, Tesauro D, Morelli G, Radulescu A, Paduano L
* Mixed micelles composed of peptides and gadolinium complexes as tumor-specific contrast agents in MRI: A sans study (587 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2004; 108(45): 17611-17617.
Impact Factor: 3.834
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Improta R, Kudin KN, Scuseria GE, Barone V
* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (240 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.
Impact Factor: 6.201
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* Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides (294 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2017 Apr 20; 8(8): 1777-1783.
Impact Factor: 8.709
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Improta R, Santoro F, Blancafort L
* Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases (835 views)
Chem Rev (ISSN: 0009-2665), 2016; 116(6): 3540-3593.
Impact Factor: 47.928
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Roviello GN, Musumeci D, Roviello V, Pirtskhalava M, Egoyan A, Mirtskhulava M
* Natural and artificial binders of polyriboadenylic acid and their effect on RNA structure (375 views)
Beilstein J Nanotech (ISSN: 2190-4286), 2015; 6(1): 1338-1347.
Impact Factor: 2.778
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Abbate M, Casella G, Fiore T, Grasso G, Pellerito C, Scopelliti M, Spinella A, Pellerito L
* Structural characterization of triorganotin(IV) complexes with sodium fusidate and DFT calculations (377 views)
J Organomet Chem (ISSN: 0022-328x), 2010 May 1; 695(9): 1405-1413.
Impact Factor: 2.205
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Angeli C, Improta R, Santoro F
* On the controversial nature of the 1 B-1(u) and 2 B-1(u) states of trans-stilbene: The n-electron valence state perturbation theory approach (294 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online, 0021-9606printed), 2009 May 7; 130(17): N/D-N/D.
Impact Factor: 3.093
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Karunakaran V, Kleinermanns K, Improta R, Kovalenko SA
* Photoinduced dynamics of guanosine monophosphate in water from broad-band transient absorption spectroscopy and quantum-chemical calculations (278 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(16): 5839-5850.
Impact Factor: 8.58
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Mercier Y, Santoro F, Reguero M, Improta R
* The decay from the dark nπ* excited state in uracil: An integrated CASPT2/CASSCF and PCM/TD-DFT study in the gas phase and in water (343 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2008 Sep 4; 112(35): 10769-10772.
Impact Factor: 4.189
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Improta R, Scalmani G, Frisch MJ, Barone V
* Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach (459 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Sep 21; 127(7): N/D-N/D.
Impact Factor: 3.044
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Santoro F, Barone V, Improta R, Lami A, Olivucci M
* Quantum dynamics of ultrafast photoinduced processes in biological molecules (258 views)
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 667-670.
Impact Factor: 0
View Export to BibTeX Export to EndNote
Santoro F, Barone V, Gustavsson T, Improta R
* Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water (430 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.
Impact Factor: 7.696
View Export to BibTeX Export to EndNote
D'Ambrosio K, Pedone E, Langella E, De Simone G, Rossi M, Pedone C, Bartolucci S
* A novel member of the protein disulfide oxidoreductase family from Aeropyrum pernix K1: Structure, function and electrostatics (475 views)
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2006 Sep 29; 362(4): 743-752.
Impact Factor: 4.89
View Export to BibTeX Export to EndNote
Improta R, Barone V, Scalmani G, Frisch MJ
* A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (332 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Sep 7; 125(5): N/D-N/D.
Impact Factor: 3.166
View Export to BibTeX Export to EndNote
Vogt G, Nuernberger P, Gerber G, Improta R, Santoro F, Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
* Femtosecond study on the isomerization dynamics of NK88. II. Excited-state dynamics (339 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Jul 28; 125(4): 44512-44512.
Impact Factor: 3.166
View Export to BibTeX Export to EndNote
Barone V, Newton MD, Improta R
* Dissociative electron transfer in donor - Peptide - Acceptor systems: Results for kinetic parameters from a density functional/polarizable continuum model (247 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jun 29; 110(25): 12632-12639.
Impact Factor: 4.115
View Export to BibTeX Export to EndNote
Gustavsson T, Banyasz A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R
* Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives (468 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.
Impact Factor: 7.696
View Export to BibTeX Export to EndNote
Picone D, Di Fiore A, Ercole C, Franzese M, Sica F, Tomaselli S, Mazzarella L
* The role of the hinge loop in domain swapping - The special case of bovine seminal ribonuclease (365 views)
Jbc Papers (ISSN: 0021-9258, 1083-351x, 0021-9258linking), 2005 Apr 8; 280(14): 13771-13778.
Impact Factor: 5.854
View Export to BibTeX Export to EndNote
De Simone G, Menchise V, Alterio V, Mandrich L, Rossi M, Manco G, Pedone C
* The crystal structure of an EST2 mutant unveils structural insights on the H group of the carboxylesterase/lipase family (811 views)
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2004 Oct 8; 343(1): 137-146.
Impact Factor: 5.542
View Export to BibTeX Export to EndNote
Improta R, Barone V
* Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals (295 views)
Chem Rev (ISSN: 0009-2665), 2004 Mar; 104(3): 1231-1253.
Impact Factor: 20.233
View Export to BibTeX Export to EndNote
Improta R, Barone V
* Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions (405 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2004; 25(11): 1333-1341.
Impact Factor: 3.168
View Export to BibTeX Export to EndNote
Barone V, Formaggio F, Improta R, Polo F, Maran F
* Electron transfer to and conformational preferences of Aib oligo-peptides (385 views)
Proc Electrochem Soc, 2004; 10: 29-32.
Impact Factor: 0
View Export to BibTeX Export to EndNote
Mangiapia G, Accardo A, Celso FL, Tesauro D, Morelli G, Radulescu A, Paduano L
* Mixed micelles composed of peptides and gadolinium complexes as tumor-specific contrast agents in MRI: A sans study (587 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2004; 108(45): 17611-17617.
Impact Factor: 3.834
View Export to BibTeX Export to EndNote
Improta R, Kudin KN, Scuseria GE, Barone V
* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (240 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.
Impact Factor: 6.201
View Export to BibTeX Export to EndNote
22 Records (18 excluding Abstracts).
Total impact factor: 156.087 (143.618 excluding Abstracts).
Total 5 year impact factor: 196.581 (184.077 excluding Abstracts).
Total impact factor: 156.087 (143.618 excluding Abstracts).
Total 5 year impact factor: 196.581 (184.077 excluding Abstracts).
351 views. Last view on Saturday 14 January 2023, 17:59:57
ibb.cnr.it
