Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (284 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Export to BibTeX Export to EndNote
Paper type: Abstract, Conference,
Impact factor: 3.044, 5-year impact factor: 3.043
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-33847615576&partnerID=40&md5=eafa5fffb33f4decd53aa715482275e5
Keywords: Absorption Spectra, Condensation Reactions, Continuum Mechanics, Cyclohexane, Ethanol, Mathematical Models, Phosphorescence, Vibrational Spectra, Coumarin, Gas Phase, Optical Spectra, Polarizable Continuum Model, Integral Equations,
Affiliations:
*** IBB - CNR ***
Istituto per i Processi Chimico-Fisici, CNR, Area della Ricerca Del CNR, Via Moruzzi 1, I-56124 Pisa, Italy
Dipartimento di Chimica, Universit̀ Federico II, Complesso Monte Sant Angelo, via Cintia, I-80126 Napoli, Italy
Istituto di Biostrutture e Bioimmaginix, CNR, via Mezzocannone 16, I-80134 Napoli, Italy
References:
Grimme, S., (2004) Rev. Comput. Chem., 20, p. 153. , 1069-3599 10.1002/0471678856.ch
Drew, A., Head-Gordon, M., (2005) Chem. Rev. (Washington, D.C.), 105, p. 4009
Dierksen, M., Grimme, S., (2004) J. Chem. Phys., 120, p. 3544
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev. (Washington, D.C.), 105, p. 2999
Improta, R., Barone, V., (2004) Chem. Rev. (Washington, D.C.), 104, p. 1231
Rega, N., Brancato, G., Barone, V., (2006) Chem. Phys. Lett., 422, p. 367. , 0009-2614 10.1016/j.cplett.2006.02.051
Brancato, G., Rega, N., Barone, V., (2006) J. Chem. Phys., 125, p. 164515
Zhao, Y., Schultz, N.E., Truhlar, D.G., (2005) J. Chem. Phys., 123, p. 161103
Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys., 124, p. 094107
Tawada, Y., Tsuneda, T., Yanagisawa, S., Yanai, T., Hirao, K., (2004) J. Chem. Phys., 121, p. 8425
Barone, V., (2005) J. Chem. Phys., 122, p. 014108
Duschinsky, F., (1937) Acta Physicochim. URSS, 7, p. 551
Sharp, T.E., Rosenstock, H.M., (1964) J. Chem. Phys., 41, p. 3453
Berger, R., Klessinger, M., (1997) J. Comput. Chem., 18, p. 1312
Berger, R., Fischer, C., Klessinger, M., (1998) J. Phys. Chem. A, 102, p. 7157
Toniolo, A., Persico, M., (2001) J. Comput. Chem., 22, p. 968
Lami, A., Petrongolo, C., Santoro, F., (2004) Conical Intersections, Electronic Structure, Dynamics and Spectroscopy, , edited by W.Domcke, D. R.Yarkony, and H.Koppel (World Scientific, Singapore
Peluso, A., Santoro, F., Del Re, G., (1997) Int. J. Quantum Chem., 63, p. 233
Borrelli, R., Peluso, A., (2003) J. Chem. Phys., 119, p. 8437
Zhixing, C., (1989) Theor. Chim. Acta, 75, p. 481
Coutsias, E.A., Seok, C., Dill, K.A., (2004) J. Comput. Chem., 25, p. 1850
Liang, J., Li, H., (2005) Mol. Phys., 24, p. 3337
Doktorov, E.V., Malkin, I.A., Man'Ko, V.I., (1977) J. Mol. Spectrosc., 64, p. 302
Kupka, H., Cribb, P.H., (1986) J. Chem. Phys., 85, p. 1303
Weber, J., Hohlneicher, G., (2003) Mol. Phys., 101, p. 2125
Borrelli, R., Di Donato, M., Peluso, A., (2005) Biophys. J., 89, p. 830
Dietl, C., Papastatoupolos, E., Niklaus, P., Improta, R., Santoro, F., Gerber, G., (2005) Chem. Phys., 310, p. 201
Maroncelli, M., Fleming, G.R., (1987) J. Chem. Phys., 86, p. 6221
Horbg, M.L., Gardecki, J.A., Papazyan, A., Maroncelli, M., (1995) J. Phys. Chem., 99, p. 17311
Ladanyi, B.M., Sratt, R.M., (1995) J. Phys. Chem., 99, p. 2502
Mennucci, B., (2006) Theor. Chem. Acc., 116, p. 31
Chamberlin, A.C., Cramer, C.J., Truhlar, D.G., (2006) J. Phys. Chem. B, 110, p. 5665
Caricato, M., Ingrosso, F., Mennucci, B., Tomasi, J., (2005) J. Chem. Phys., 122, p. 154501
Caricato, M., Mennucci, B., Tomasi, J., Ingrosso, F., Cammi, R., Corni, S., Scalmani, G., (2006) J. Chem. Phys., 124, p. 124520
Mukamel, S., (1995) Principles of Nonlinear Optical Spectroscopy, , Oxford University Press, New York
Gruner, D., Brumer, P., (1987) Chem. Phys. Lett., 138, p. 310
Santoro, F., Lami, A., Improta, R., Barone, V., To obtain the FORTRAN 77 code FCclasses, please e-mail to f.santoro@ipcf.cnr.itAdamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158. , 0021-9606 10.1063/1.478522
Enzerhof, M., Scuseria, G.E., (1999) J. Chem. Phys., 110, p. 5029
Cossi, M., Barone, V., (2001) J. Chem. Phys., 115, p. 4708. , 0021-9606 10.1063/1.1394921
Scalmani, G., Barone, V., Kudin, K.N., Pomelli, C.S., Scuseria, G.E., Frisch, M.J., (2004) Theor. Chem. Acc., 111, p. 90
Barone, V., Cossi, M., Tomasi, J., (1997) J. Chem. Phys., 107, p. 3210
Frisch, M.J., Trucks, G.W., Schlegel, H.B., (2003) GAUSSIAN 03, Revision B.01
Pryor, B.A., Palmer, P.M., Chen, Y., Topp, M.R., (1999) Chem. Phys. Lett., 299, p. 536
Mantulin, W.W., Song, P.-S., (1973) J. Am. Chem. Soc., 95, p. 5122
Jacquemin, D., Perpete, E.A., Scalmani, G., Frisch, M.J., Assfeld, X., Ciofini, I., Adamo, C., (2006) J. Chem. Phys., 125, p. 164324
Beck, H., Jäckle, A., Worth, G.A., Meyer, H.-D., (2000) Phys. Rep., 324, p. 1
Santoro, F., Improta, R., Lami, A., Bloino, J., Barone, V., (2007) J. Chem. Phys., 126, p. 08450
http://village.unina.itPeluso, A., Santoro, F., Del Re, G., (1997) Int. J. Quantum Chem., 63, p. 233
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Export to BibTeX Export to EndNote
Paper type: Abstract, Conference,
Impact factor: 3.044, 5-year impact factor: 3.043
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-33847615576&partnerID=40&md5=eafa5fffb33f4decd53aa715482275e5
Keywords: Absorption Spectra, Condensation Reactions, Continuum Mechanics, Cyclohexane, Ethanol, Mathematical Models, Phosphorescence, Vibrational Spectra, Coumarin, Gas Phase, Optical Spectra, Polarizable Continuum Model, Integral Equations,
Affiliations:
*** IBB - CNR ***
Istituto per i Processi Chimico-Fisici, CNR, Area della Ricerca Del CNR, Via Moruzzi 1, I-56124 Pisa, Italy
Dipartimento di Chimica, Universit̀ Federico II, Complesso Monte Sant Angelo, via Cintia, I-80126 Napoli, Italy
Istituto di Biostrutture e Bioimmaginix, CNR, via Mezzocannone 16, I-80134 Napoli, Italy
References:
Grimme, S., (2004) Rev. Comput. Chem., 20, p. 153. , 1069-3599 10.1002/0471678856.ch
Drew, A., Head-Gordon, M., (2005) Chem. Rev. (Washington, D.C.), 105, p. 4009
Dierksen, M., Grimme, S., (2004) J. Chem. Phys., 120, p. 3544
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev. (Washington, D.C.), 105, p. 2999
Improta, R., Barone, V., (2004) Chem. Rev. (Washington, D.C.), 104, p. 1231
Rega, N., Brancato, G., Barone, V., (2006) Chem. Phys. Lett., 422, p. 367. , 0009-2614 10.1016/j.cplett.2006.02.051
Brancato, G., Rega, N., Barone, V., (2006) J. Chem. Phys., 125, p. 164515
Zhao, Y., Schultz, N.E., Truhlar, D.G., (2005) J. Chem. Phys., 123, p. 161103
Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys., 124, p. 094107
Tawada, Y., Tsuneda, T., Yanagisawa, S., Yanai, T., Hirao, K., (2004) J. Chem. Phys., 121, p. 8425
Barone, V., (2005) J. Chem. Phys., 122, p. 014108
Duschinsky, F., (1937) Acta Physicochim. URSS, 7, p. 551
Sharp, T.E., Rosenstock, H.M., (1964) J. Chem. Phys., 41, p. 3453
Berger, R., Klessinger, M., (1997) J. Comput. Chem., 18, p. 1312
Berger, R., Fischer, C., Klessinger, M., (1998) J. Phys. Chem. A, 102, p. 7157
Toniolo, A., Persico, M., (2001) J. Comput. Chem., 22, p. 968
Lami, A., Petrongolo, C., Santoro, F., (2004) Conical Intersections, Electronic Structure, Dynamics and Spectroscopy, , edited by W.Domcke, D. R.Yarkony, and H.Koppel (World Scientific, Singapore
Peluso, A., Santoro, F., Del Re, G., (1997) Int. J. Quantum Chem., 63, p. 233
Borrelli, R., Peluso, A., (2003) J. Chem. Phys., 119, p. 8437
Zhixing, C., (1989) Theor. Chim. Acta, 75, p. 481
Coutsias, E.A., Seok, C., Dill, K.A., (2004) J. Comput. Chem., 25, p. 1850
Liang, J., Li, H., (2005) Mol. Phys., 24, p. 3337
Doktorov, E.V., Malkin, I.A., Man'Ko, V.I., (1977) J. Mol. Spectrosc., 64, p. 302
Kupka, H., Cribb, P.H., (1986) J. Chem. Phys., 85, p. 1303
Weber, J., Hohlneicher, G., (2003) Mol. Phys., 101, p. 2125
Borrelli, R., Di Donato, M., Peluso, A., (2005) Biophys. J., 89, p. 830
Dietl, C., Papastatoupolos, E., Niklaus, P., Improta, R., Santoro, F., Gerber, G., (2005) Chem. Phys., 310, p. 201
Maroncelli, M., Fleming, G.R., (1987) J. Chem. Phys., 86, p. 6221
Horbg, M.L., Gardecki, J.A., Papazyan, A., Maroncelli, M., (1995) J. Phys. Chem., 99, p. 17311
Ladanyi, B.M., Sratt, R.M., (1995) J. Phys. Chem., 99, p. 2502
Mennucci, B., (2006) Theor. Chem. Acc., 116, p. 31
Chamberlin, A.C., Cramer, C.J., Truhlar, D.G., (2006) J. Phys. Chem. B, 110, p. 5665
Caricato, M., Ingrosso, F., Mennucci, B., Tomasi, J., (2005) J. Chem. Phys., 122, p. 154501
Caricato, M., Mennucci, B., Tomasi, J., Ingrosso, F., Cammi, R., Corni, S., Scalmani, G., (2006) J. Chem. Phys., 124, p. 124520
Mukamel, S., (1995) Principles of Nonlinear Optical Spectroscopy, , Oxford University Press, New York
Gruner, D., Brumer, P., (1987) Chem. Phys. Lett., 138, p. 310
Santoro, F., Lami, A., Improta, R., Barone, V., To obtain the FORTRAN 77 code FCclasses, please e-mail to f.santoro@ipcf.cnr.itAdamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158. , 0021-9606 10.1063/1.478522
Enzerhof, M., Scuseria, G.E., (1999) J. Chem. Phys., 110, p. 5029
Cossi, M., Barone, V., (2001) J. Chem. Phys., 115, p. 4708. , 0021-9606 10.1063/1.1394921
Scalmani, G., Barone, V., Kudin, K.N., Pomelli, C.S., Scuseria, G.E., Frisch, M.J., (2004) Theor. Chem. Acc., 111, p. 90
Barone, V., Cossi, M., Tomasi, J., (1997) J. Chem. Phys., 107, p. 3210
Frisch, M.J., Trucks, G.W., Schlegel, H.B., (2003) GAUSSIAN 03, Revision B.01
Pryor, B.A., Palmer, P.M., Chen, Y., Topp, M.R., (1999) Chem. Phys. Lett., 299, p. 536
Mantulin, W.W., Song, P.-S., (1973) J. Am. Chem. Soc., 95, p. 5122
Jacquemin, D., Perpete, E.A., Scalmani, G., Frisch, M.J., Assfeld, X., Ciofini, I., Adamo, C., (2006) J. Chem. Phys., 125, p. 164324
Beck, H., Jäckle, A., Worth, G.A., Meyer, H.-D., (2000) Phys. Rep., 324, p. 1
Santoro, F., Improta, R., Lami, A., Bloino, J., Barone, V., (2007) J. Chem. Phys., 126, p. 08450
http://village.unina.itPeluso, A., Santoro, F., Del Re, G., (1997) Int. J. Quantum Chem., 63, p. 233
Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution
The authors present a new method for the computation of vibrationally resolved optical spectra of large molecules, including the Duschinsky [Acta Physicochim. URSS 7, 551 (1937)] rotation of the normal modes. The method automatically selects the relevant vibronic contributions to the spectrum, independent of their frequency, and it is able to provide fully converged spectra with a quite modest computational time, both in vacuo and in condensed phase. Starting from the rigorous time-dependent expression they discuss indeed in which limits the spectrum of a molecule embedded in a solvent, described as a polarizable continuum, can be computed in a time-independent formalism, defining both nonequilibrium and equilibrium limits. In these cases the polarizable continuum model provides a suitable description of the solvent field. By computing the absorption spectra of anthracene in gas phase and of coumarin C153 in gas phase and cyclohexane, and the phosphorescence spectrum of the unsubstituted coumarin in ethanol they show that the method is fast and efficient.
The authors present a new method for the computation of vibrationally resolved optical spectra of large molecules, including the Duschinsky [Acta Physicochim. URSS 7, 551 (1937)] rotation of the normal modes. The method automatically selects the relevant vibronic contributions to the spectrum, independent of their frequency, and it is able to provide fully converged spectra with a quite modest computational time, both in vacuo and in condensed phase. Starting from the rigorous time-dependent expression they discuss indeed in which limits the spectrum of a molecule embedded in a solvent, described as a polarizable continuum, can be computed in a time-independent formalism, defining both nonequilibrium and equilibrium limits. In these cases the polarizable continuum model provides a suitable description of the solvent field. By computing the absorption spectra of anthracene in gas phase and of coumarin C153 in gas phase and cyclohexane, and the phosphorescence spectrum of the unsubstituted coumarin in ethanol they show that the method is fast and efficient.
Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution
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Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution
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Impact Factor: 6.201
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Formaggio F, Bonchio M, Crisma M, Peggion C, Mezzato S, Polese A, Barazza A, Antonello S, Maran F, Broxterman QB, Kaptein B, Kamphuis J, Vitale RM, Saviano M, Benedetti E, Toniolo C
* Nitroxyl peptides as catalysts of enantioselective oxidations (498 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2002; 8(1): [d]84-93.
Impact Factor: 4.238
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Saracino GAA, Tedeschi A, D'Errico G, Improta R, Franco L, Ruzzi M, Corvaia C, Barone V
* Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2, 2, 5, 5-tetramethyl-3-carboxypyrrolidine and 2, 2, 6, 6-tetramethyl-4-carboxypiperidine nitroxides (283 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2002; 106(44): 10700-10706.
Impact Factor: 2.765
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Romanelli A, Garella I, Menchise V, Iacovino R, Saviano M, Montesarchio D, Didierjean C, Lello PD, Rossi F, Benedetti E
* Crystal-state conformation of Cα, α-dialkylated peptides containing chiral β-homo-residues (519 views)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2001; 7(1): 15-26.
Impact Factor: 1.451
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Nastri F, Lombardi A, D'Andrea LD, Sanseverino M, Maglio O, Pavone V
Miniaturized hemoproteins (423 views)
Biopolymers (ISSN: 0006-3525print, 0006-3525linking, 1097-0282electronic), 1998; 47(1): 5-22.
Impact Factor: 2.086
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Zanotti G, Maione A, Rossi F, Saviano M, Pedone C, Tancredi T
BIOACTIVE PEPTIDES - CONFORMATIONAL STUDY OF A CYSTINYL CYCLOHEPTAPEPTIDE IN ITS FREE AND CALCIUM COMPLEXED FORMS (581 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Jul; 33(7): 1083-1091.
Impact Factor: 2.425
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Di Blasio B, Lombardi A, D'Auria G, Saviano M, Isernia C, Maglio O, Paolillo L, Pedone C, Pavone V
Beta-Alanine Containing Peptides: Gamma-Turns In Cyclotetrapeptides (560 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Apr; 31(10): 621-631.
Impact Factor: 2.425
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* Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases (22 views)
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2021 Mar 20; 26(6): N/D-N/D.
Impact Factor: 4.411
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Martinez-fernandez L, Banyasz A, Markovitsi D, Improta R
* Topology Controls the Electronic Absorption and Delocalization of Electron Holes in Guanine Quadruplexes (424 views)
Chemistry (ISSN: 1521-3765electronic, 0947-6539linking), 2018 Oct 12; 24(57): 15185-15189.
Impact Factor: 5.476
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Sorriento D, Del Giudice C, Bertamino A, Ciccarelli M, Gomez-Monterrey I, Campiglia P, Novellino E, Illario M, Trimarco B, De Luca N, Iaccarino G
* New small molecules, ISA27 and SM13, inhibit tumour growth inducing mitochondrial effects of p53 (376 views)
Br J Cancer (ISSN: 0007-0920, 0007-0920print, 0007-0920linking), 2015 Jan 6; 112(1): 77-85.
Impact Factor: 5.569
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Musumeci D, Rozza L, Merlino A, Paduano L, Marzo T, Massai L, Messori L, Montesarchio D
* Interaction of anticancer Ru(III) complexes with single stranded and duplex DNA model systems (568 views)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9226linking), 2015; 44(31): 13914-13925.
Impact Factor: 4.177
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Fahleson T, Kauczor J, Norman P, Santoro F, Improta R, Coriani S
* TD-DFT investigation of the magnetic circular dichroism spectra of some purine and pyrimidine bases of nucleic acids (370 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5476-5489.
Impact Factor: 2.883
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Improta R
* Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (558 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.
Impact Factor: 5.731
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Santoro F, Improta R, Fahleson T, Kauczor J, Norman P, Coriani S
* Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (293 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2014 Jun 5; 5(11): 1806-1811.
Impact Factor: 7.458
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Improta R
* Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study (305 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Dec 13; 116(49): 14261-14274.
Impact Factor: 3.607
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Banyasz A, Douki T, Improta R, Gustavsson T, Onidas D, Vaya I, Perron M, Markovitsi D
* Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study (362 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2012 Sep 12; 134(36): 14834-14845.
Impact Factor: 10.677
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Caruso P, Causà M, Cimino P, Crescenzi O, D'Amore M, Improta R, Pavone M, Rega N
* Effects of molecular dynamics and solvation on the electronic structure of molecular probes (417 views)
Theor Chem Acc (ISSN: 1432-881x), 2012 Apr; 131(4): 1211-1212.
Impact Factor: 2.233
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Improta R, Lami A, Barone V SF
* Time-Dependent and Time-Independent Approaches for the Computation of Absorption Spectra of Uracil Derivatives in Solution (286 views)
International Journal Of Quantum Chemistry (ISSN: 0020-7608), 2010 Mar 5; 110(3): 624-636.
Impact Factor: 1.302
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Vergote J, Chalon S, Emond P, Vercouillie J, Pappata S, Guilloteau D
* New SPECT and PET dementia tracers (358 views)
Med Nucl (ISSN: 0928-1258), 2009 Mar; 33(3): 137-141.
Impact Factor: 0.155
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Jovanovic H, Lundberg J, Karlsson P, Cerin A, Saijo T, Varrone A, Halldin C, Nordstrom AL
* Sex differences in the serotonin 1A receptor and serotonin transporter binding in the human brain measured by PET (495 views)
Neuroimage (ISSN: 1053-8119, 1053-8119linking), 2008 Feb 1; 39(3): 1408-1419.
Impact Factor: 5.694
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Gomez-monterrey Isabel M, Campiglia P, Bertamino A, Aquino C, Mazzoni O, Diurno Maria V, Iacovino R, Saviano M, Sala M, Novellino E, Grieco P
* Synthesis of Novel Indole-Based Ring Systems by Acid-Catalysed Condensation from α-Amino Aldehydes and L-Trp-OMe (250 views)
Eur J Org Chem (ISSN: 1099-0690), 2008; 2008(11): 1983-1992.
Impact Factor: 0
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Gomez-monterrey IM, Campiglia P, Bertamino A, Aquino C, Mazzoni O, Diurno MV, Iacovino R, Saviano M, Sala M, Novellino E, Grieco P
* Synthesis Of Novel Indole-Based Ring Systems By Acid-Catalyzed Condensation From A-Amino Aldehydes And L-Trp-Ome (273 views)
European Journal Of Organic Chemistry (ISSN: 1434-193x), 2008; 11: 1983-1992.
Impact Factor: 3.016
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Santoro F, Lami A, Improta R, Barone V
* Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (489 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.
Impact Factor: 3.044
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Improta R, Barone V, Santoro F
* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (465 views)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic, 1433-7851linking), 2007; 46(3): 405-408.
Impact Factor: 10.031
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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 (798 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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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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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 (248 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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Alterio V, Vitale RM, Monti SM, Pedone C, Scozzafava A, Cecchi A, De Simone G, Supuran CT
* Carbonic anhydrase inhibitors: X-ray and molecular modeling study for the interaction of a fluorescent antitumor sulfonamide with isozyme II and IX (507 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jun 28; 128(25): 8329-8335.
Impact Factor: 7.696
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Grasso D, Grasso G, Guantieri V, Impellizzeri G, La Rosa C, Milardi D, Micera G, Osz K, Pappalardo G, Rizzarelli E, Sanna D, Sovago I
* Environmental effects on a prion's helix II domain: copper(II) and membrane interactions with PrP180-193 and its analogues (432 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2005 Dec 23; 12(2): 537-547.
Impact Factor: 4.907
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Marrazzo A, Caraci F, Salinaro ET, Su TP, Copani A, Ronsisvalle G
* Neuroprotective effects of sigma-1 receptor agonists against beta-amyloid-induced toxicity (585 views)
Neuroreport (ISSN: 0959-4965), 2005 Sep 1; 16(11): 1223-1226.
Impact Factor: 1.995
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Calhoun JR, Nastri F, Maglio O, Pavone V, Lombardi A, Degrado WF
* Artificial diiron proteins: From structure to function (490 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2005; 80(2-3): 264-278.
Impact Factor: 2.545
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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 (299 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 (409 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2004; 25(11): 1333-1341.
Impact Factor: 3.168
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Improta R, Mele F, Crescenzi O, Benzi C, Barone V
* Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)n polypeptides (340 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jul 3; 124(26): 7857-7865.
Impact Factor: 6.201
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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 (241 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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Formaggio F, Bonchio M, Crisma M, Peggion C, Mezzato S, Polese A, Barazza A, Antonello S, Maran F, Broxterman QB, Kaptein B, Kamphuis J, Vitale RM, Saviano M, Benedetti E, Toniolo C
* Nitroxyl peptides as catalysts of enantioselective oxidations (498 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2002; 8(1): [d]84-93.
Impact Factor: 4.238
View Export to BibTeX Export to EndNote
Saracino GAA, Tedeschi A, D'Errico G, Improta R, Franco L, Ruzzi M, Corvaia C, Barone V
* Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2, 2, 5, 5-tetramethyl-3-carboxypyrrolidine and 2, 2, 6, 6-tetramethyl-4-carboxypiperidine nitroxides (283 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2002; 106(44): 10700-10706.
Impact Factor: 2.765
View Export to BibTeX Export to EndNote
Romanelli A, Garella I, Menchise V, Iacovino R, Saviano M, Montesarchio D, Didierjean C, Lello PD, Rossi F, Benedetti E
* Crystal-state conformation of Cα, α-dialkylated peptides containing chiral β-homo-residues (519 views)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2001; 7(1): 15-26.
Impact Factor: 1.451
View Export to BibTeX Export to EndNote
Nastri F, Lombardi A, D'Andrea LD, Sanseverino M, Maglio O, Pavone V
Miniaturized hemoproteins (423 views)
Biopolymers (ISSN: 0006-3525print, 0006-3525linking, 1097-0282electronic), 1998; 47(1): 5-22.
Impact Factor: 2.086
View Export to BibTeX Export to EndNote
Zanotti G, Maione A, Rossi F, Saviano M, Pedone C, Tancredi T
BIOACTIVE PEPTIDES - CONFORMATIONAL STUDY OF A CYSTINYL CYCLOHEPTAPEPTIDE IN ITS FREE AND CALCIUM COMPLEXED FORMS (581 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Jul; 33(7): 1083-1091.
Impact Factor: 2.425
View Export to BibTeX Export to EndNote
Di Blasio B, Lombardi A, D'Auria G, Saviano M, Isernia C, Maglio O, Paolillo L, Pedone C, Pavone V
Beta-Alanine Containing Peptides: Gamma-Turns In Cyclotetrapeptides (560 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Apr; 31(10): 621-631.
Impact Factor: 2.425
View Export to BibTeX Export to EndNote
34 Records (32 excluding Abstracts).
Total impact factor: 158.777 (152.567 excluding Abstracts).
Total 5 year impact factor: 207.313 (201.128 excluding Abstracts).
Total impact factor: 158.777 (152.567 excluding Abstracts).
Total 5 year impact factor: 207.313 (201.128 excluding Abstracts).
284 views. Last view on Tuesday 23 May 2023, 22:50:31
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