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A Parameter Free Quantum Mechanical Approach To The Calculation Of Electron Transfer Rates For Large Systems In Solution (32 views)

Improta R, Barone V, Newton MD

Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2006 Jun 12; 7(6): 1211-1215.

Abstract
.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.

Affiliations ▼
*** IBB - CNR Affiliation

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

Details ▼
Impact factor: 3.36, 5-year impact factor: 3.236

Paper type: Journal Article,

Keywords: Ab Initio Calculations, Donor-Acceptor Systems, Electron Transfer, Marcus Theory, Peptides,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-33745430505&partnerID=40&md5=98261f9e5770bab0067625a8f5c98a28

References ▼
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


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* Efficient UV-induced charge separation and recombination in an 8-oxoguanine-containing dinucleotide (63 views)
Zhang Y, Dood J, Beckstead AA, Li X-B, Nguyen KV, Burrows CJ, Improta R, Kohler B
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1 Records (1 excluding Abstracts and Conferences).
Total impact factor: 9.809 (9.809 excluding Abstracts and Conferences).
Total 5-year impact factor: 10.727 (10.727 excluding Abstracts and Conferences).



Your bibliography query: (([btitle, keywords, abstract] INITIO AND [btitle, keywords, abstract] CALCULATIONS AND [btitle, keywords, abstract] DONOR)) AND NOT [id] = 9377



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