A Parameter Free Quantum Mechanical Approach To The Calculation Of Electron Transfer Rates For Large Systems In Solution (317 views visite)
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2006 Jun 12; 7(6): 1211-1215.
Export to Esporta in BibTeX Export to Esporta in EndNote
Paper type Tipo di articolo: Journal Article,
Impact factor: 3.449, 5-year impact factor Impact factor a 5 anni: 3.236
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-33745430505&partnerID=40&md5=98261f9e5770bab0067625a8f5c98a28
Keywords Parole chiave: Ab Initio Calculations, Donor-Acceptor Systems, Electron Transfer, Marcus Theory, Peptides,
Affiliations Affiliazioni:
*** IBB - CNR ***
Dipartimento di Chimica, Università Federico II Complesso Monte S. Angelo, via Cintia, 80126 Napoli, Italy
Istituto di Biostrutture e Bioimmagini - CNR, via Mezzocannone 16, 80134 Napoli, Italy
Brookhaven National Laboratory, Upton, NY 11973-5000, United States
References Riferimenti:
Antonello, S., Maran, F., (2005) Chem. Soc. Rev., 34, p. 41
Regan, J.J., Onuchic, J.N., (1999) Electron Transfer: From Isolated Molecules to Biomolecules, Part 2, p. 497. , (Eds.: J. Jortner, M. Bixon), Wiley, New York
(1988) Molecular Electronics: Science and Technology, , (Eds.: A. Aviram, M. Ratner), New York Academy of Sciences, New York
Saveant, J.-M., (2000) Advances in Physical Organic Chemistry, Vol. 35, 35, p. 117. , (Ed.: T. T. Tidwell), Academic Press, New York
Marcus, R.A., (1956) J. Chem. Phys., 24, p. 4966
Marcus, R.A., (1982) Faraday Discuss. Chem. Soc., 74, p. 7
Marcus, R.A., Sutin, N., (1985) Biochim. Biophys. Acta, 811, p. 265
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, p. 2999
Newton, M.D., (2003) Coord. Chem. Rev., 238, p. 167
Newton, M.D., Sutin, N., (1984) Ann. Rev. Phys. Chem., 35, p. 437
Newton, M.D., (1991) Chem. Rev., 91, p. 767
Burghardt, I., Laage, D., Hynes, J.T., (2003) J. Phys. Chem. A, 107, p. 11292
Laage, D., Burghardt, I., Sommerfeld, T., Hynes, J.T., (2003) ChemPhysChem, 4, p. 61
Costentin, C., Robert, M., Saveant, J.-M., (2003) J. Am. Chem. Soc., 125, p. 105
Prytkova, T.R., Kurnikov, I.V., Beratan, D.N., (2005) J. Phys. Chem. B, 109, p. 1618
Dreuw, A., Head-Gordon, M., (2004) J. Am. Chem. Soc., 126, p. 4007
Dreuw, A., Weisman, J.L., Head-Gordon, M., (2003) J. Chem. Phys., 119, p. 2943
Gritsenko, O., Baerends, E.J., (2004) J. Chem. Phys., 121, p. 655
Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158
Improta, R., Benzi, C., Barone, V., (2001) J. Am. Chem. Soc., 123, p. 12568
Langella, E., Improta, R., Barone, V., (2002) J. Am. Chem. Soc., 124, p. 11531
Adamo, C., Scuseria, G.E., Barone, V., (1999) J. Chem. Phys., 111, p. 2889
Zhao, Y., Truhlar, D.G., (2005) J. Chem. Theory Comput., 1, p. 415
Cave, R.J., Newton, M.D., (1996) Chem. Phys. Lett., 249, p. 15
Rust, M., Lappe, J., Cave, R.J., (2002) J. Phys. Chem. A, 106, p. 3930
Lambert, C., Amthor, S., Schelter, J., (2004) J. Phys. Chem. A, 108, p. 6474
Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys., 124, p. 094107
Furche, F., Ahlrichs, R., (2004) J. Chem. Phys., 117, p. 7433
Cossi, M., Barone, V., (2001) J. Chem. Phys., 115, p. 4708
Barone, V., Fabrizi De Biani, F., Ruiz, E., Sieklucka, B., (2001) J. Am. Chem. Soc., 123, p. 10742
Cammi, R., Corni, S., Mennucci, B., Tomasi, J., (2005) J. Chem. Phys., 122, p. 104513
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery Jr., J.A., Pople, J.A., (2005) Gaussian 03, Revision D.02, , Gaussian, Inc., Wallingford CT
German, E.D., Kuznetsov, A.M., (1994) J. Phys. Chem., 98, p. 6120
Donkers, R.L., Maran, F., Wayner, D.D.M., Workentin, M.S., (1999) J. Am. Chem. Soc., 121, p. 7239
Antonello, S., Formaggio, F., Moretto, A., Toniolo, C., Maran, F., (2003) J. Am. Chem. Soc., 125, p. 2874
Polo, F., Antonello, S., Formaggio, F., Toniolo, C., Maran, F., (2005) J. Am. Chem. Soc., 127, p. 492
Improta, R., Antonello, S., Formaggio, F., Maran, F., Rega, N., Barone, V., (2005) J. Phys. Chem. B, 109, p. 1023
Maran, F., Antonello, S., personal communicationAntonello, S., Formaggio, F., Moretto, A., Toniolo, C., Maran, F., (2001) J. Am. Chem. Soc., 123, p. 9577
Nangla, P.S., Benson, S.W., (1979) J. Phys. Chem., 83, p. 1138
Bach, R.D., Ayala, P.Y., Schlegel, H.B., (1996) J. Am. Chem. Soc., 118, p. 12758
Beratan, D.N., Betts, J.N., Onucic, J.N., (1991) Science, 252, pp. 1285-1288
Barone, V., Improta, R., Rega, N., (2004) Theor. Chem. Acc., 111, p. 237
Regan, J. J., Onuchic, J. N., (1999) Electron Transfer: From Isolated Molecules to Biomolecules, Part 2, p. 497. , (Eds.: J. Jortner, M. Bixon), Wiley, New York
(1988) Molecular Electronics: Science and Technology, , (Eds.: A. Aviram, M. Ratner), New York Academy of Sciences, New York
Saveant, J. -M., (2000) Advances in Physical Organic Chemistry, Vol. 35, 35, p. 117. , (Ed.: T. T. Tidwell), Academic Press, New York
Marcus, R. A., (1956) J. Chem. Phys., 24, p. 4966
Marcus, R. A., (1982) Faraday Discuss. Chem. Soc., 74, p. 7
Marcus, R. A., Sutin, N., (1985) Biochim. Biophys. Acta, 811, p. 265
Newton, M. D., (2003) Coord. Chem. Rev., 238, p. 167
Newton, M. D., Sutin, N., (1984) Ann. Rev. Phys. Chem., 35, p. 437
Newton, M. D., (1991) Chem. Rev., 91, p. 767
Prytkova, T. R., Kurnikov, I. V., Beratan, D. N., (2005) J. Phys. Chem. B, 109, p. 1618
Cave, R. J., Newton, M. D., (1996) Chem. Phys. Lett., 249, p. 15
Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Montgomery Jr., J. A., Pople, J. A., (2005) Gaussian 03, Revision D. 02, , Gaussian, Inc., Wallingford CT
German, E. D., Kuznetsov, A. M., (1994) J. Phys. Chem., 98, p. 6120
Donkers, R. L., Maran, F., Wayner, D. D. M., Workentin, M. S., (1999) J. Am. Chem. Soc., 121, p. 7239
Nangla, P. S., Benson, S. W., (1979) J. Phys. Chem., 83, p. 1138
Bach, R. D., Ayala, P. Y., Schlegel, H. B., (1996) J. Am. Chem. Soc., 118, p. 12758
Beratan, D. N., Betts, J. N., Onucic, J. N., (1991) Science, 252, pp. 1285-1288
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2006 Jun 12; 7(6): 1211-1215.
Export to Esporta in BibTeX Export to Esporta in EndNote
Paper type Tipo di articolo: Journal Article,
Impact factor: 3.449, 5-year impact factor Impact factor a 5 anni: 3.236
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-33745430505&partnerID=40&md5=98261f9e5770bab0067625a8f5c98a28
Keywords Parole chiave: Ab Initio Calculations, Donor-Acceptor Systems, Electron Transfer, Marcus Theory, Peptides,
Affiliations Affiliazioni:
*** IBB - CNR ***
Dipartimento di Chimica, Università Federico II Complesso Monte S. Angelo, via Cintia, 80126 Napoli, Italy
Istituto di Biostrutture e Bioimmagini - CNR, via Mezzocannone 16, 80134 Napoli, Italy
Brookhaven National Laboratory, Upton, NY 11973-5000, United States
References Riferimenti:
Antonello, S., Maran, F., (2005) Chem. Soc. Rev., 34, p. 41
Regan, J.J., Onuchic, J.N., (1999) Electron Transfer: From Isolated Molecules to Biomolecules, Part 2, p. 497. , (Eds.: J. Jortner, M. Bixon), Wiley, New York
(1988) Molecular Electronics: Science and Technology, , (Eds.: A. Aviram, M. Ratner), New York Academy of Sciences, New York
Saveant, J.-M., (2000) Advances in Physical Organic Chemistry, Vol. 35, 35, p. 117. , (Ed.: T. T. Tidwell), Academic Press, New York
Marcus, R.A., (1956) J. Chem. Phys., 24, p. 4966
Marcus, R.A., (1982) Faraday Discuss. Chem. Soc., 74, p. 7
Marcus, R.A., Sutin, N., (1985) Biochim. Biophys. Acta, 811, p. 265
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, p. 2999
Newton, M.D., (2003) Coord. Chem. Rev., 238, p. 167
Newton, M.D., Sutin, N., (1984) Ann. Rev. Phys. Chem., 35, p. 437
Newton, M.D., (1991) Chem. Rev., 91, p. 767
Burghardt, I., Laage, D., Hynes, J.T., (2003) J. Phys. Chem. A, 107, p. 11292
Laage, D., Burghardt, I., Sommerfeld, T., Hynes, J.T., (2003) ChemPhysChem, 4, p. 61
Costentin, C., Robert, M., Saveant, J.-M., (2003) J. Am. Chem. Soc., 125, p. 105
Prytkova, T.R., Kurnikov, I.V., Beratan, D.N., (2005) J. Phys. Chem. B, 109, p. 1618
Dreuw, A., Head-Gordon, M., (2004) J. Am. Chem. Soc., 126, p. 4007
Dreuw, A., Weisman, J.L., Head-Gordon, M., (2003) J. Chem. Phys., 119, p. 2943
Gritsenko, O., Baerends, E.J., (2004) J. Chem. Phys., 121, p. 655
Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158
Improta, R., Benzi, C., Barone, V., (2001) J. Am. Chem. Soc., 123, p. 12568
Langella, E., Improta, R., Barone, V., (2002) J. Am. Chem. Soc., 124, p. 11531
Adamo, C., Scuseria, G.E., Barone, V., (1999) J. Chem. Phys., 111, p. 2889
Zhao, Y., Truhlar, D.G., (2005) J. Chem. Theory Comput., 1, p. 415
Cave, R.J., Newton, M.D., (1996) Chem. Phys. Lett., 249, p. 15
Rust, M., Lappe, J., Cave, R.J., (2002) J. Phys. Chem. A, 106, p. 3930
Lambert, C., Amthor, S., Schelter, J., (2004) J. Phys. Chem. A, 108, p. 6474
Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys., 124, p. 094107
Furche, F., Ahlrichs, R., (2004) J. Chem. Phys., 117, p. 7433
Cossi, M., Barone, V., (2001) J. Chem. Phys., 115, p. 4708
Barone, V., Fabrizi De Biani, F., Ruiz, E., Sieklucka, B., (2001) J. Am. Chem. Soc., 123, p. 10742
Cammi, R., Corni, S., Mennucci, B., Tomasi, J., (2005) J. Chem. Phys., 122, p. 104513
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery Jr., J.A., Pople, J.A., (2005) Gaussian 03, Revision D.02, , Gaussian, Inc., Wallingford CT
German, E.D., Kuznetsov, A.M., (1994) J. Phys. Chem., 98, p. 6120
Donkers, R.L., Maran, F., Wayner, D.D.M., Workentin, M.S., (1999) J. Am. Chem. Soc., 121, p. 7239
Antonello, S., Formaggio, F., Moretto, A., Toniolo, C., Maran, F., (2003) J. Am. Chem. Soc., 125, p. 2874
Polo, F., Antonello, S., Formaggio, F., Toniolo, C., Maran, F., (2005) J. Am. Chem. Soc., 127, p. 492
Improta, R., Antonello, S., Formaggio, F., Maran, F., Rega, N., Barone, V., (2005) J. Phys. Chem. B, 109, p. 1023
Maran, F., Antonello, S., personal communicationAntonello, S., Formaggio, F., Moretto, A., Toniolo, C., Maran, F., (2001) J. Am. Chem. Soc., 123, p. 9577
Nangla, P.S., Benson, S.W., (1979) J. Phys. Chem., 83, p. 1138
Bach, R.D., Ayala, P.Y., Schlegel, H.B., (1996) J. Am. Chem. Soc., 118, p. 12758
Beratan, D.N., Betts, J.N., Onucic, J.N., (1991) Science, 252, pp. 1285-1288
Barone, V., Improta, R., Rega, N., (2004) Theor. Chem. Acc., 111, p. 237
Regan, J. J., Onuchic, J. N., (1999) Electron Transfer: From Isolated Molecules to Biomolecules, Part 2, p. 497. , (Eds.: J. Jortner, M. Bixon), Wiley, New York
(1988) Molecular Electronics: Science and Technology, , (Eds.: A. Aviram, M. Ratner), New York Academy of Sciences, New York
Saveant, J. -M., (2000) Advances in Physical Organic Chemistry, Vol. 35, 35, p. 117. , (Ed.: T. T. Tidwell), Academic Press, New York
Marcus, R. A., (1956) J. Chem. Phys., 24, p. 4966
Marcus, R. A., (1982) Faraday Discuss. Chem. Soc., 74, p. 7
Marcus, R. A., Sutin, N., (1985) Biochim. Biophys. Acta, 811, p. 265
Newton, M. D., (2003) Coord. Chem. Rev., 238, p. 167
Newton, M. D., Sutin, N., (1984) Ann. Rev. Phys. Chem., 35, p. 437
Newton, M. D., (1991) Chem. Rev., 91, p. 767
Prytkova, T. R., Kurnikov, I. V., Beratan, D. N., (2005) J. Phys. Chem. B, 109, p. 1618
Cave, R. J., Newton, M. D., (1996) Chem. Phys. Lett., 249, p. 15
Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Montgomery Jr., J. A., Pople, J. A., (2005) Gaussian 03, Revision D. 02, , Gaussian, Inc., Wallingford CT
German, E. D., Kuznetsov, A. M., (1994) J. Phys. Chem., 98, p. 6120
Donkers, R. L., Maran, F., Wayner, D. D. M., Workentin, M. S., (1999) J. Am. Chem. Soc., 121, p. 7239
Nangla, P. S., Benson, S. W., (1979) J. Phys. Chem., 83, p. 1138
Bach, R. D., Ayala, P. Y., Schlegel, H. B., (1996) J. Am. Chem. Soc., 118, p. 12758
Beratan, D. N., Betts, J. N., Onucic, J. N., (1991) Science, 252, pp. 1285-1288
A Parameter Free Quantum Mechanical Approach To The Calculation Of Electron Transfer Rates For Large Systems In Solution
.You shall know their velocity: On the grounds of the Marcus theory, and exploiting the recent advances of quantum-mechanical methods, the authors prove that it is possible to accurately compute the rate constants for dissociative electron transfer in large systems directly in the condensed phase (see figure). (Figure Presented). © 2006 Wiley-VCH Verlag GmbH & Co. KGaA.
.You shall know their velocity: On the grounds of the Marcus theory, and exploiting the recent advances of quantum-mechanical methods, the authors prove that it is possible to accurately compute the rate constants for dissociative electron transfer in large systems directly in the condensed phase (see figure). (Figure Presented). © 2006 Wiley-VCH Verlag GmbH & Co. KGaA.
A Parameter Free Quantum Mechanical Approach To The Calculation Of Electron Transfer Rates For Large Systems In Solution
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A Parameter Free Quantum Mechanical Approach To The Calculation Of Electron Transfer Rates For Large Systems In Solution
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Bonomo RP, Di Natale G, Rizzarelli E, Tabbì G, Vagliasindi LI
* Copper(II) complexes of prion protein PEG11-tetraoctarepeat fragment: spectroscopic and voltammetric studies (368 visite)
Dalton T (ISSN: 1477-9226, 1477-7922, 1477-9234), 2009 Apr 14; (14): 2637-2646.
Impact Factor: 2.908
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Bonomo RP, Pappalardo G, Rizzarelli E, Santoro AM, Tabbì G, Vagliasindi LI
* Nitrogen oxide interaction with copper complexes formed by small peptides belonging to the prion protein octa-repeat region (415 visite)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9234electronic), 2007 Apr 14; (14): 1400-1408.
Impact Factor: 3.212
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Improta R, Barone V, Santoro F
* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (300 visite)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2007; 46(3): 405-408.
Impact Factor: 10.031
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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 (235 visite)
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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Improta R, Antonello S, Formaggio F, Maran F, Rega N, Barone V
* Understanding Electron Transfer across Negatively-Charged Aib Oligopeptides (514 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2005 Jan 20; 109(2): 1023-1033.
Impact Factor: 4.033
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Saviano M, Improta R, Benedetti E, Carrozzini B, Cascarano GL, Didierjean C, Toniolo C, Crisma M
* Benzophenone photophore flexibility and proximity: Molecular and crystal-state structure of a Bpa-containing trichogin dodecapeptide analogue (365 visite)
Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-7633electronic), 2004 Apr 2; 5(4): 541-544.
Impact Factor: 3.474
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Barone V, Formaggio F, Improta R, Polo F, Maran F
* Electron transfer to and conformational preferences of Aib oligo-peptides (343 visite)
Proc Electrochem Soc, 2004; 10: 29-32.
Impact Factor: 0
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Lombardi A, Marasco D, Maglio O, Di Costanzo L, Nasti F, Pavone V
Miniaturized metalloproteins: Application to iron-sulfur proteins (609 visite)
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2000 Oct 24; 97(22): 11922-11927.
Impact Factor: 10.789
Dettagli Esporta in BibTeX Esporta in EndNote
15 Records (15 escludendo Abstract e Conferenze).
Impact factor totale: 92.078 (92.078 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 90.176 (90.176 escludendo Abstract e Conferenze).
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