A State-Specific PCM-DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases (197 views visite)
Chem Phys Lett (ISSN: 0009-2614), 2015; 634: 20-24.
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Paper type Tipo di articolo: Journal Article,
Impact factor: 1.86, 5-year impact factor Impact factor a 5 anni: 1.839
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84935891551&partnerID=40&md5=a162a9c5c661afb88be7f0ebbe600097
Keywords Parole chiave: Design For Testability, Ionization Potential, Solvents, Computational Results, Consistent Performance, Dft Method, Dna Basis, First Hydration Shell, Functionals, Nucleobases, Solvent Effects,
Affiliations Affiliazioni:
*** IBB - CNR ***
CNRS, Laboratoire Francis Perrin, URA 2453, Gif-sur-Yvette, France
Istituto Biostrutture e Biommagini-CNR, Via Mezzocannone 16, Napoli, Italy
References Riferimenti:
Brown, R., Lennon, J.J., (1995) Anal. Chem., 67, p. 199
Van Berkel, G.J., McLuckey, S.A., Glish, G.L., (1992) Anal. Chem., 64, p. 1586
Roca-Sanjuán, D., Rubio, M., Merchán, M., Serrano-Andrés, L., (2006) J. Chem. Phys., 125
Kamiya, M., Hirata, S., (2006) J. Chem. Phys., 125
Slavíček, P., Winter, B., Faubel, M., Bradforth, S.E., Jungwirth, P., (2009) J. Am. Chem. Soc., 131, p. 6460
Shroeder, C.A., Pluharova, E., Seidel, R., Schroeder, W.P., Faubel, M., Slavíček, P., Winter, B., Bradforth, S.E., (2015) J. Am. Chem. Soc., 137, p. 201
Pluharova, E., Schroeder, C., Seidel, R., Bradforth, S.E., Winter, B., Faubel, M., Slavícek, P., Jungwirth, P., (2013) J. Phys. Chem. Lett., 4, p. 3766
Pluharova, E., Jungwirth, P., Bradforth, S.E., Jungwirth, P., Slavíček, P., (2011) J. Phys. Chem. B, 115, p. 1294
Improta, R., Barone, V., Santoro, F., (2007) Angew. Chem., Int. Ed., 46, p. 405
Ferrer, F.J.A., Improta, R., Santoro, F., Barone, V., (2011) Phys. Chem. Chem. Phys., 13
Ferrer, F.J.A., Cerezo, J., Soto, J., Improta, R., Santoro, F., (2014) Comput. Theory Chem., 1040, p. 328
Middleton, C.T., De La Harpe, K., Su, C., Law, Y.K., Crespo-Hernández, C.E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, p. 217
Candeias, L.P., Steenken, S., (1992) J. Am. Chem. Soc., 114, p. 699
Marguet, S., Markovitsi, D., Talbot, F., (2006) J. Phys. Chem. B, 110
Cadet, J., Douki, T., Ravanat, J.-L., (2010) Free Rad. Biol. Med., 49, p. 9
Wagenknecht, H.A., (2005) Charge Transfer in DNA: From Mechanism to Application, , Blackwell Science Publ. Oxford
Genereux, J.C., Barton, J.K., (2010) Chem. Rev., 110, p. 1642
Schuster, G.B., Long-Range Charge Transfer in DNA i (2004) Topics in Current Chemistry, 236. , Springer Berlin
Sevilla, M.D., Besler, B., Colson, A.O., (1995) J. Phys. Chem., 99, p. 1060
Cauet, E., Dehareng, D., Lievin, J., (2006) J. Phys. Chem. A, 110, p. 9200
Cauet, E., Lievin, J., (2007) Adv. Quantum Chem., 52, p. 121
Close, D.M., Ohman, K.T., (2008) J. Phys. Chem. A, 112
Rubio, M., Roca-Sanjuán, D., Serrano-Andrés, L., Merchán, M., (2009) J. Phys. Chem. B, 113, p. 2451
Bravaya, K.B., Kostko, O., Dolgikh, S., Landau, A., Ahmed, M., Krylov, A., (2010) J. Phys. Chem. A, 114
Improta, R., Scalmani, G., Barone, V., (2000) Int. J. Mass Spectrom., 201, p. 321
Khistyaev, K., Bravaya, K.B., Kamarchik, E., Kostko, O., Ahmed, M., Krylov, A.I., (2011) Faraday Discuss., 150, p. 313
Close, D.M., Crespo-Hernández, C.E., Gorb, L., Leszczynski, J., (2008) J. Phys. Chem. A, 112
Roca-Sanjuán, D., Olaso-González, G., Rubio, M., Coto, P.B., Merchán, M., Ferré, N., Ludwig, V., Serrano-Andrés, L., (2009) Pure Appl. Chem., 81, p. 743
Cauet, E., Valiev, M., Weare, J.H., (2010) J. Phys. Chem. B, 114, p. 5886
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, p. 2999
Frisch, M.J., Trucks, G.W., Schlegel, H.B., (2009) Gaussian 09, Revision D.01, , Gaussian, Inc. Wallingford, CT
Becke, A.D., (1993) J. Chem. Phys., 98, p. 5648
Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158
Yanai, T., Tew, D., Handy, N., (2004) Chem. Phys. Lett., 393, p. 51
Zhan, Y., Schultz, N.E., Truhlar, D.G., (2006) J. Chem. Theory Comput., 2, p. 364
Dougherty, D., Younathan, E.S., Voll, R., Abdulnur, S., McGlynn, S.P., (1978) J. Electron Spectrosc. Relat. Phenom., 13, p. 379
Fernando, H., Papadantonakis, G.A., Kim, N.S., Lebreton, P.R., (1998) Proc. Natl. Acad. Sci. U. S. A., 95, p. 5550
Yu, C., Odonnell, T.J., Lebreton, P.R., (1981) J. Phys. Chem., 85, p. 3851
Lin, J., Yu, C., Peng, S., Akiyama, I.K., Li Kao Lee, L.I., Lebreton, P.R., (1980) J. Phys. Chem., 84, p. 1006
Schlegel, H.B., (1986) J. Chem. Phys., 84, p. 4530
Esposito, L., Banyasz, A., Douki, T., Perron, M., Markovitsi, D., Improta, R., (2014) J. Am. Chem. Soc., 136
Chem Phys Lett (ISSN: 0009-2614), 2015; 634: 20-24.
Export to Esporta in BibTeX Export to Esporta in EndNote
Paper type Tipo di articolo: Journal Article,
Impact factor: 1.86, 5-year impact factor Impact factor a 5 anni: 1.839
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84935891551&partnerID=40&md5=a162a9c5c661afb88be7f0ebbe600097
Keywords Parole chiave: Design For Testability, Ionization Potential, Solvents, Computational Results, Consistent Performance, Dft Method, Dna Basis, First Hydration Shell, Functionals, Nucleobases, Solvent Effects,
Affiliations Affiliazioni:
*** IBB - CNR ***
CNRS, Laboratoire Francis Perrin, URA 2453, Gif-sur-Yvette, France
Istituto Biostrutture e Biommagini-CNR, Via Mezzocannone 16, Napoli, Italy
References Riferimenti:
Brown, R., Lennon, J.J., (1995) Anal. Chem., 67, p. 199
Van Berkel, G.J., McLuckey, S.A., Glish, G.L., (1992) Anal. Chem., 64, p. 1586
Roca-Sanjuán, D., Rubio, M., Merchán, M., Serrano-Andrés, L., (2006) J. Chem. Phys., 125
Kamiya, M., Hirata, S., (2006) J. Chem. Phys., 125
Slavíček, P., Winter, B., Faubel, M., Bradforth, S.E., Jungwirth, P., (2009) J. Am. Chem. Soc., 131, p. 6460
Shroeder, C.A., Pluharova, E., Seidel, R., Schroeder, W.P., Faubel, M., Slavíček, P., Winter, B., Bradforth, S.E., (2015) J. Am. Chem. Soc., 137, p. 201
Pluharova, E., Schroeder, C., Seidel, R., Bradforth, S.E., Winter, B., Faubel, M., Slavícek, P., Jungwirth, P., (2013) J. Phys. Chem. Lett., 4, p. 3766
Pluharova, E., Jungwirth, P., Bradforth, S.E., Jungwirth, P., Slavíček, P., (2011) J. Phys. Chem. B, 115, p. 1294
Improta, R., Barone, V., Santoro, F., (2007) Angew. Chem., Int. Ed., 46, p. 405
Ferrer, F.J.A., Improta, R., Santoro, F., Barone, V., (2011) Phys. Chem. Chem. Phys., 13
Ferrer, F.J.A., Cerezo, J., Soto, J., Improta, R., Santoro, F., (2014) Comput. Theory Chem., 1040, p. 328
Middleton, C.T., De La Harpe, K., Su, C., Law, Y.K., Crespo-Hernández, C.E., Kohler, B., (2009) Annu. Rev. Phys. Chem., 60, p. 217
Candeias, L.P., Steenken, S., (1992) J. Am. Chem. Soc., 114, p. 699
Marguet, S., Markovitsi, D., Talbot, F., (2006) J. Phys. Chem. B, 110
Cadet, J., Douki, T., Ravanat, J.-L., (2010) Free Rad. Biol. Med., 49, p. 9
Wagenknecht, H.A., (2005) Charge Transfer in DNA: From Mechanism to Application, , Blackwell Science Publ. Oxford
Genereux, J.C., Barton, J.K., (2010) Chem. Rev., 110, p. 1642
Schuster, G.B., Long-Range Charge Transfer in DNA i (2004) Topics in Current Chemistry, 236. , Springer Berlin
Sevilla, M.D., Besler, B., Colson, A.O., (1995) J. Phys. Chem., 99, p. 1060
Cauet, E., Dehareng, D., Lievin, J., (2006) J. Phys. Chem. A, 110, p. 9200
Cauet, E., Lievin, J., (2007) Adv. Quantum Chem., 52, p. 121
Close, D.M., Ohman, K.T., (2008) J. Phys. Chem. A, 112
Rubio, M., Roca-Sanjuán, D., Serrano-Andrés, L., Merchán, M., (2009) J. Phys. Chem. B, 113, p. 2451
Bravaya, K.B., Kostko, O., Dolgikh, S., Landau, A., Ahmed, M., Krylov, A., (2010) J. Phys. Chem. A, 114
Improta, R., Scalmani, G., Barone, V., (2000) Int. J. Mass Spectrom., 201, p. 321
Khistyaev, K., Bravaya, K.B., Kamarchik, E., Kostko, O., Ahmed, M., Krylov, A.I., (2011) Faraday Discuss., 150, p. 313
Close, D.M., Crespo-Hernández, C.E., Gorb, L., Leszczynski, J., (2008) J. Phys. Chem. A, 112
Roca-Sanjuán, D., Olaso-González, G., Rubio, M., Coto, P.B., Merchán, M., Ferré, N., Ludwig, V., Serrano-Andrés, L., (2009) Pure Appl. Chem., 81, p. 743
Cauet, E., Valiev, M., Weare, J.H., (2010) J. Phys. Chem. B, 114, p. 5886
Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev., 105, p. 2999
Frisch, M.J., Trucks, G.W., Schlegel, H.B., (2009) Gaussian 09, Revision D.01, , Gaussian, Inc. Wallingford, CT
Becke, A.D., (1993) J. Chem. Phys., 98, p. 5648
Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158
Yanai, T., Tew, D., Handy, N., (2004) Chem. Phys. Lett., 393, p. 51
Zhan, Y., Schultz, N.E., Truhlar, D.G., (2006) J. Chem. Theory Comput., 2, p. 364
Dougherty, D., Younathan, E.S., Voll, R., Abdulnur, S., McGlynn, S.P., (1978) J. Electron Spectrosc. Relat. Phenom., 13, p. 379
Fernando, H., Papadantonakis, G.A., Kim, N.S., Lebreton, P.R., (1998) Proc. Natl. Acad. Sci. U. S. A., 95, p. 5550
Yu, C., Odonnell, T.J., Lebreton, P.R., (1981) J. Phys. Chem., 85, p. 3851
Lin, J., Yu, C., Peng, S., Akiyama, I.K., Li Kao Lee, L.I., Lebreton, P.R., (1980) J. Phys. Chem., 84, p. 1006
Schlegel, H.B., (1986) J. Chem. Phys., 84, p. 4530
Esposito, L., Banyasz, A., Douki, T., Perron, M., Markovitsi, D., Improta, R., (2014) J. Am. Chem. Soc., 136
A State-Specific PCM-DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases
A State-Specific PCM-DFT method taking into account dynamical solvent effects in the calculation of ionization energies (IEs) is reported. Mono-methylated nucleobases, representative of DNA blocks, are used as a test case. The accuracy of several functionals is tested, the M05-2X functional providing the most consistent performance. The inclusion of some molecules of the first hydration shell does not significantly affect the computed IE. The obtained vertical and adiabatic IEs are in good agreement with the available experimental and computational results, supporting the reliability of our method, enabling the calculation of first and upper ionization energies by using a single approach. © 2015 EW MATERIALS. All rights reserved.
A State-Specific PCM-DFT method taking into account dynamical solvent effects in the calculation of ionization energies (IEs) is reported. Mono-methylated nucleobases, representative of DNA blocks, are used as a test case. The accuracy of several functionals is tested, the M05-2X functional providing the most consistent performance. The inclusion of some molecules of the first hydration shell does not significantly affect the computed IE. The obtained vertical and adiabatic IEs are in good agreement with the available experimental and computational results, supporting the reliability of our method, enabling the calculation of first and upper ionization energies by using a single approach. © 2015 EW MATERIALS. All rights reserved.
A State-Specific PCM-DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases
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A State-Specific PCM-DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases
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Dettagli Esporta in BibTeX Esporta in EndNote
Saviano G, Rossi F, Benedetti E, Pedone C, Mierke DF, Maione A, Zanotti G, Tancredi T, Saviano M
* Structural consequences of metal complexation of cyclo[Pro-Phe-Phe-Ala-Xaa]2 decapeptides (366 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2001 Mar 16; 7(6): 1176-1183.
Impact Factor: 4.614
Dettagli Esporta in BibTeX Esporta in EndNote
De Simone G, Lombardi A, Galdiero S, Nastri F, Della Morte R, Staiano N, Pedone C, Bolognesi M, Pavone V
Hirunorms Are True Hirudin Mimetics. The Crystal Structure Of Human Alpha-Thrombin-Hirunorm V Complex (431 visite)
Protein Sci (ISSN: 0961-8368, 1469-896xelectronic), 1998 Feb; 7(2): 243-253.
Impact Factor: 4.44
Dettagli Esporta in BibTeX Esporta in 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 (503 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Jul; 33(7): 1083-1091.
Impact Factor: 2.425
Dettagli Esporta in BibTeX Esporta in 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 (484 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Apr; 31(10): 621-631.
Impact Factor: 2.425
Dettagli Esporta in BibTeX Esporta in EndNote
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La Rosa C, Condorelli M, Compagnini G, Lolicato F, Milardi D, Do TN, Karttunen M, Pannuzzo M, Ramamoorthy A, Fraternali F, Collu F, Rezaei H, Strodel B, Raudino A
* Symmetry-breaking transitions in the early steps of protein self-assembly (31 visite)
Eur Biophys J (ISSN: 0175-7571linking), 2020 Mar; 49(2): 175-191.
Impact Factor: 2.094
Dettagli Esporta in BibTeX Esporta in EndNote
Martinez-fernandez L, Gustavsson T, Diederichsen U, Improta R
* Excited State Dynamics of 8-Vinyldeoxyguanosine In Aqueous Solution Studied by Time-Resolved Fluorescence Spectroscopy and Quantum Mechanical Calculations (15 visite)
Molecules (ISSN: 1420-3049linking), 2020 Feb 13; 25(4): N/D-N/D.
Impact Factor: 3.267
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Vincenzi M, Mercurio FA, Leone M
* About TFE: Old and New Findings (50 visite)
Curr Protein Pept Sci (ISSN: 1389-2037linking), 2019; 20 (5 ): 425-451.
Impact Factor:
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Martinez-fernandez L, Pepino AJ, Segarra-marti J, Jovaisaite J, Vaya I, Nenov A, Markovitsi D, Gustavsson T, Banyasz A, Garavelli M, Improta R
* Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy (208 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2017 Jun 14; 139(23): 7780-7791.
Impact Factor: 14.357
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Martínez-fernández L, Granucci G, Pollum M, Crespo-hernández CE, Persico M, Corral I
* Decoding the Molecular Basis for the Population Mechanism of the Triplet Phototoxic Precursors in UVA Light-Activated Pyrimidine Anticancer Drugs (169 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2017; 23(11): 2619-2627.
Impact Factor: 5.16
Dettagli Esporta in BibTeX Esporta in EndNote
Martinez-fernandez L, Pepino AJ, Segarra-marti J, Banyasz A, Garavelli M, Improta R
* Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models (174 visite)
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic), 2016 Sep 13; 12(9): 4430-4439.
Impact Factor: 5.245
Dettagli Esporta in BibTeX Esporta in EndNote
Petrone A, Cerezo J, Ferrer FJA, Donati G, Improta R, Rega N, Santoro F
* Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches (345 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5426-5438.
Impact Factor: 2.883
Dettagli Esporta in BibTeX Esporta in EndNote
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 (267 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5476-5489.
Impact Factor: 2.883
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R
* Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (218 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.
Impact Factor: 5.731
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R
* UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods (185 visite)
Comput Strateg For Spectrosc (ISSN: 9780-4704), 2011; N/D: 37-75.
Impact Factor: 0
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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 (237 visite)
J Organomet Chem (ISSN: 0022-328x), 2010 May 1; 695(9): 1405-1413.
Impact Factor: 2.205
Dettagli Esporta in BibTeX Esporta in EndNote
Mazzaglia A, Micali N, Scolaro LM, Attanasio F, Magrí A, Pappalardo G, Villari V
* Aggregation properties of the peptide fragments derived from the 17-29 region of the human and rat IAPP: A comparative study with two PEG-conjugated variants of the human sequence (400 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 Jan 21; 114(2): 705-713.
Impact Factor: 3.603
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V, Lami A, Santoro F
* Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile (247 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2009 Oct 29; 113(43): 14491-14503.
Impact Factor: 3.471
Dettagli Esporta in BibTeX Esporta in EndNote
Arnesano F, Scintilla S, Calò V, Bonfrate E, Ingrosso C, Losacco M, Pellegrino T, Rizzarelli E, Natile G
* Copper-triggered aggregation of ubiquitin (467 visite)
Plosone (ISSN: 1932-6203, 1932-6203electronic), 2009 Sep 16; 4(9): e7052-e7052.
Impact Factor: 4.351
Dettagli Esporta in BibTeX Esporta in EndNote
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 (251 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(16): 5839-5850.
Impact Factor: 8.58
Dettagli Esporta in BibTeX Esporta in EndNote
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 (299 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Sep 21; 127(7): N/D-N/D.
Impact Factor: 3.044
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V, Santoro F
* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (279 visite)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2007; 46(3): 405-408.
Impact Factor: 10.031
Dettagli Esporta in BibTeX Esporta in 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 (244 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.
Impact Factor: 7.696
Dettagli Esporta in BibTeX Esporta in 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 (275 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Sep 7; 125(5): N/D-N/D.
Impact Factor: 3.166
Dettagli Esporta in BibTeX Esporta in EndNote
Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Barone V, Improta R
* Solvent effect on the singlet excited-state dynamics of 5-fluorouracil in acetonitrile as compared with water (283 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jul 6; 110(26): 12843-12847.
Impact Factor: 4.115
Dettagli Esporta in BibTeX Esporta in 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 (224 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jun 29; 110(25): 12632-12639.
Impact Factor: 4.115
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V, Scalmani G, Frisch MJ
* A State-Specific Pcm Td-Dft Method For Equilibrium And Non-Equilibrium Excited State Calculations In Solution (235 visite)
J Chem Phys (ISSN: 0897-690online, 0021-9606printed), 2006; 125(5): 54103-54103.
Impact Factor: 3.093
Dettagli Esporta in BibTeX Esporta in EndNote
Saviano M, Isernia C, Bassarello C, Di Lello P, Galdiero S, Mierke DF, Benedetti E, Pedone C
* Conformational analysis by NMR and distance geometry techniques of a peptide mimetic of the third helix of the Antennapedia homeodomain (367 visite)
J Pept Res (ISSN: 1397-002x), 2005 Feb; 65(2): 200-208.
Impact Factor: 1.741
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Antonello S, Formaggio F, Maran F, Rega N, Barone V
* Understanding Electron Transfer across Negatively-Charged Aib Oligopeptides (486 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2005 Jan 20; 109(2): 1023-1033.
Impact Factor: 4.033
Dettagli Esporta in BibTeX Esporta in EndNote
Vergara A
* Distinct diffusion in macromolecule-solvent mixtures (213 visite)
Macromol Theory Simul (ISSN: 1022-1344), 2005; 14(1): 21-25.
Impact Factor: 1.544
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Farrera-Sinfreu J, Zaccaro L, Vidal D, Salvatella X, Giralt E, Pons M, Albericio F, Royo M
* A New Class of Foldamers Based on cis-γ-Amino-L-proline (374 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 May 19; 126(19): 6048-6057.
Impact Factor: 6.903
Dettagli Esporta in BibTeX Esporta in EndNote
Cimino P, Improta R, Bifulco G, Riccio R, Gomez-paloma L, Barone V
* Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution (376 visite)
J Org Chem (ISSN: 0022-3263, 0022-3263linking), 2004; 69(8): 2816-2824.
Impact Factor: 3.462
Dettagli Esporta in BibTeX Esporta in EndNote
De Luca S, Ragone R, Bracco C, Digilio G, Tesauro D, Saviano M, Pedone C, Morelli G
* The role of segment 32-47 of cholecystokinin receptor type A in CCK8 binding: Synthesis, nuclear magnetic resonance, circular dichroism and fluorescence studies (278 visite)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2003 Mar; 9(3): 156-169.
Impact Factor: 1.377
Dettagli Esporta in BibTeX Esporta in EndNote
D'Amore M, Improta R, Barone V
* Conformational behavior and magnetic properties of a nitroxide amino acid derivative in vacuo and in aqueous solution (192 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2003; 107(32): 6264-6269.
Impact Factor: 2.792
Dettagli Esporta in BibTeX Esporta in EndNote
Merlino A, Vitagliano L, Ceruso M, Di Nola A, Mazzarella L
* Global and local motions in ribonuclease A: A molecular dynamics study (355 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2002 Nov 15; 65(4): 274-283.
Impact Factor: 2.372
Dettagli Esporta in BibTeX Esporta in EndNote
Langella E, Improta R, Barone V
* Conformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (276 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Sep 25; 124(38): 11531-11540.
Impact Factor: 6.201
Dettagli Esporta in BibTeX Esporta in EndNote
Saviano G, Rossi F, Benedetti E, Pedone C, Mierke DF, Maione A, Zanotti G, Tancredi T, Saviano M
* Structural consequences of metal complexation of cyclo[Pro-Phe-Phe-Ala-Xaa]2 decapeptides (366 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2001 Mar 16; 7(6): 1176-1183.
Impact Factor: 4.614
Dettagli Esporta in BibTeX Esporta in EndNote
De Simone G, Lombardi A, Galdiero S, Nastri F, Della Morte R, Staiano N, Pedone C, Bolognesi M, Pavone V
Hirunorms Are True Hirudin Mimetics. The Crystal Structure Of Human Alpha-Thrombin-Hirunorm V Complex (431 visite)
Protein Sci (ISSN: 0961-8368, 1469-896xelectronic), 1998 Feb; 7(2): 243-253.
Impact Factor: 4.44
Dettagli Esporta in BibTeX Esporta in 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 (503 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Jul; 33(7): 1083-1091.
Impact Factor: 2.425
Dettagli Esporta in BibTeX Esporta in 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 (484 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Apr; 31(10): 621-631.
Impact Factor: 2.425
Dettagli Esporta in BibTeX Esporta in EndNote
35 Records (32 escludendo Abstract e Conferenze).
Impact factor totale: 143.419 (132.858 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 156.572 (146.004 escludendo Abstract e Conferenze).
Impact factor totale: 143.419 (132.858 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 156.572 (146.004 escludendo Abstract e Conferenze).
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