Home Ricerca Sedi Chi siamo Organigramma Personale Contatti Didattica Login Documenti EN
Progetti in evidenza
INCIPIT
(Link esterno)

ISTAPCA
(1069 visite)

LightDyNAmics
(929 visite)

Fondo Europeo Pesca
(474 visite)

 INMiND
(1085 visite)

Fondazione Veronesi
(Link esterno)

Instruct-IT
(Link esterno)

Euro-BioImaging
(Link esterno)

 PRIN
(1228 visite)

 eHealthNet
(1006 visite)

  Ponrec
(946 visite)

MFAG Grant
(1034 visite)

MERIT
(Link esterno)


Collegamenti



Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study (76 visite)

Santoro F, Lami A, Improta R, Bloino J, Barone V

J Chem Physj Chem Phys (ISSN: 0021-9606), 2008 Jun 14; 128(22): 17-17.

Tipo di articolo: Abstract, Conference,

Impact factor: 3.149

Impact factor a 5 anni: 3.121


Parole chiave: Absorption, Calculations, Computational Methods, Dipole Moment, Molecular Structure, Numerical Methods, Photoacoustic Effect, Computational Burden, Finite Temperatures, Franck-Condon, General (co), Herzberg Teller Effect, Large Molecules, Linear Dependences, Nuclear Coordinates, Optical Spectrum, Sizable Molecules, Spectra (co), Transition-Dipole Moments, Vibrational States, Vibrationally Resolved, Method Of Moments, Porphyrin, Algorithm, Article, Chemistry, Computer Simulation, Spectrofluorometry, Spectrometry, Fluorescence,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-45449093077&partnerID=40&md5=f8019c35a6f1b9737cfea309ee6046f2

The authors extend their recent method for the computation of vibrationally resolved optical spectra of large molecules, including both the Duschinsky rotation and the effect of finite temperature in the framework of the Franck-Condon (FC) approximation, to deal with the more general case of the Herzberg-Teller (HT) model, where also the linear dependence of the transition dipole moment on the nuclear coordinates is taken into account. This generalization allows us to investigate weak and vibronically allowed transitions by far extending the range of application of the method. The calculation of the spectra of sizable molecules is computationally demanding because of the huge number of final vibrational states that must be taken into account, and the inclusion of HT terms further increases the computational burden. The method presented here automatically selects the relevant vibronic contributions to the spectrum, independent of their frequency, and it is able to provide fully converged spectra with a modest computational requirement. The effectiveness of the method is illustrated by computing the HT absorption and fluorescence Qx spectra of free-base porphyrin both at T=0 K and at room temperature, performing for the first time an exact treatment of vibrations in harmonic approximation. Qx spectra are compared to experiments and FC/HT interferences are analyzed in detail. © 2008 American Institute of Physics.
*** IBB - CNR ***

Istituto per i Processi Chimico-Fisici-CNR, Area della Ricerca del CNR Via Moruzzi 1, I-56124 Pisa, Italy

Dipartimento di Chimica, INSTM-Village, Universit̀ Federico II, Complesso Monte S. Angelo, Via Cintia, I-80126 Napoli, Italy

Istituto di Biostrutture e Bioimmagini-CNR, Via Mezzocannone 16, I-80134 Napoli, Italy
Wang, C.H., Fleming, G.R., (1985) Spectroscopy of Condensed Media, Chemical Applications of Ultrafast Spectroscopy, , (Academic, New York)

, (Oxford University, New York, 1986

Barone, V., Polimeno, A., (2007) Chem. Soc. Rev., 36, p. 1724

Andersson, K., Malmqvist, P.A., Roos, B.O., Noojen, M., Bartlett, R.J., (1992) J. Chem. Phys., 96, p. 1218. , 0021-9606 10.1063/1.462209, ()

, J. Chem. Phys. 106, 6441 (1997)

Koch, W., Holthausen, M.C., (2001) A Chemist's Guide to Density Functional Theory, , 2nd ed. (Wiley-VCH, Weinheim)

Marques, M.A.L., Gross, E.K.U., (2004) Annu. Rev. Phys. Chem., 55, p. 427

Yawada, Y., Tsuneda, T., Yanagisawa, S., Yanai, T., Hirao, K., Kamiya, M., Sekino, H., Hirao, K., (2004) J. Chem. Phys., 120, p. 8425. , 0021-9606 10.1063/1.1688752, ()

, J. Chem. Phys. 122, 234111 (2005)

Tomasi, J., Mennucci, B., Cammi, R., (2005) Chem. Rev. (Washington, D.C.), 105, p. 2999

Improta, R., Barone, V., Rega, N., Cossi, M., Barone, V., Rega, N., Cossi, M., Barone, V., (2004) Chem. Rev. (Washington, D.C.), 104, p. 1231. , 0009-2665 10.1021/cr960085f, ()

, J. Am. Chem. Soc. 0002-7863 10.1021/ja971838y 119, 12962 (1997)

Köppel, H., Domcke, W., Cederbaum, L.S., (1984) Conical Intersections, Electronic Structure, Dynamics Spectroscopy, 57, p. 59. , Adv. Chem. Phys., ()

for an extensive exposition of the role of conical intersections in spectroscopy and dynamics see the book, edited by W. Domcke, D. R. Yarkony, and H. Koppel (World Scientific, Singapore, 2004)

Lami, A., Petrongolo, C., Santoro, F., (2004) Conical Intersections, Electronic Structure, Dynamics and Spectroscopy, , in, edited by W. Domcke, D. R. Yarkony, and H. Koppel (World Scientific, Singapore)

Meyer, H.-D., Manthe, U., Cederbaum, L.S., (1990) Chem. Phys. Lett., 171, p. 97

Beck, H., Jäckle, A.A., Worth, G.A., Meyer, H.-D., (2000) Phys. Rep., 324, p. 1

Raab, A., Worth, G., Meyer, H.-D., Cederbaum, L.S., (1999) J. Chem. Phys., 110, p. 936

Dierksen, M., Grimme, S., (2004) J. Chem. Phys., 120, p. 3544

Santoro, F., Improta, R., Lami, A., Bloino, J., Barone, V., Santoro, F., Improta, R., Barone, V., (2007) J. Chem. Phys., 126, p. 084509. , 0021-9606 10.1063/1.2437197, ()

, J. Chem. Phys. 126, 169903 (2007)

Santoro, F., Lami, A., Improta, R., Barone, V., (2007) J. Chem. Phys., 126, p. 184102

Jankowiak, H.-C., Stuber, J.L., Berger, R., (2007) J. Chem. Phys., 127, p. 234101

Lee, E.P.F., Mok, D.K.W., Chau, F.-T., (2004) J. Chem. Phys., 121, p. 2962

Rodriguez-Garcia, V., Yagi, K., Hirao, K., Iwata, S., Hirata, S., (2006) J. Chem. Phys., 125, p. 014109

Luis, J.M., Bishop, D.M., Kirtman, B., Luis, J.M., Kirtman, B., Christiansen, O., Luis, J.M., Kirtman, B., (2004) J. Chem. Phys., 120, p. 813. , 0021-9606 10.1063/1.1630566, ()

, J. Chem. Phys. 0021-9606 10.1063/1.2360944 125, 154114 (2006)

Borrelli, R., Peluso, A., Borrelli, R., Peluso, A., (2006) J. Chem. Phys., 125, p. 194308. , 0021-9606 10.1063/1.2388269, ()

, J. Chem. Phys. 128, 044303 (2008)

MacAk, P., Luo, Y., Norman, P., Ågren, H., (2000) Chem. Phys. Lett., 330, p. 447

Warshel, A., Karplus, M., (1972) Chem. Phys. Lett., 17, p. 7

Kupka, H., Cribb, P.H., (1986) J. Chem. Phys., 85, p. 1303

Peluso, A., Santoro, F., Del Re, G., (1997) Int. J. Quantum Chem., 63, p. 233

Weber, J., Hohlneicher, G., (2003) Mol. Phys., 101, p. 2125

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

Gruner, D., Brumer, P., (1987) Chem. Phys. Lett., 138, p. 310

Toniolo, A., Persico, M., (2001) J. Comput. Chem., 22, p. 968

Liang, J., Li, H., (2005) Mol. Phys., 24, p. 3337

Hazra, A., Nooijen, M., (2003) Int. J. Quantum Chem., 95, p. 643

Cederbaum, L.S., Domcke, W., Cederbaum, L.S., Domcke, W., Domcke, W., Cederbaum, L.S., Köppel, H., Von Niessen, W., (1976) J. Chem. Phys., 64, p. 603. , 0021-9606 10.1063/1.432250, ()

, Adv. Chem. Phys. 0065-2385 10.1002/9780470142554.ch4 36, 205 (1977)

, Mol. Phys. 34, 1759 (1977)

Duschinsky, F., (1937) Acta Physicochim. URSS, 7, p. 551

Furche, F., Ahlrichs, R., (2002) J. Chem. Phys., 117, p. 7433

Caillie, C.V., Amos, R.D., Caillie, C.V., Amos, R.D., (1999) Chem. Phys. Lett., 308, p. 249. , 0009-2614 10.1016/S0009-2614(99)00646-6, ()

, Chem. Phys. Lett. 317, 159 (2000)

Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys., 124, p. 094107

Sharp, T.E., Rosenstock, H.M., (1964) J. Chem. Phys., 41, p. 3453

Doktorov, E.V., Malkin, I.A., Man'Ko, V.I., (1977) J. Mol. Spectrosc., 64, p. 302

Tannor, D.J., Heller, E.J., (1982) J. Chem. Phys., 77, p. 202

Petronko, T., Neese, F., (2007) J. Chem. Phys., 127, p. 164319

Herzberg, G., Teller, E., (1933) Z. Phys. Chem. Abt. B, 21, p. 410

Orlandi, G., Siebrand, V., Lin, S.H., Eyring, H., (1973) J. Chem. Phys., 58, p. 4513. , 0021-9606 10.1063/1.1679014, ()

, Proc. Natl. Acad. Sci. U.S.A. 71, 3802 (1974)

Small, G.J., (1971) J. Chem. Phys., 54, p. 3300

Nooijen, M., (2006) Int. J. Quantum Chem., 106, p. 2489

Gouterman, M., (1961) J. Mol. Spectrosc., 6, p. 138

Minaev, B., Wang, Y.-H., Wang, G.-K., Luo, Y., Ågren, H., (2006) Spectrochim. Acta, Part A, 65, p. 308

Frisch, M.J., Trucks, G.W., Schlegel, H.B., (2007), GDV, Version F.02, Gaussian Inc.http:\\village.unina.it, To obtain the Fortran 77 code FCCLASSES, seeAdamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158

Hohlnicher, G., Wolf, J., Geigle, K.G., Wolf, J., Hohlnicher, G., Geigle, K.G., Hohlnicher, G., (1995) Ber. Bunsenges. Phys. Chem., 99, p. 366. , 0005-9021, ()

, J. Photochem. Photobiol., A 1010-6030 10.1016/S1010-6030(96)04607-2 105, 183 (1997)

Craig, D.P., Small, G.J., (1969) J. Chem. Phys., 50, p. 3827

Gradyushko, A.T., Solovev, K.N., Starukhin, A.S., Gradyushko, A.T., Solovev, K.N., Starukhin, A.S., Shulga, A.M., (1976) Opt. Spectrosc., 40, p. 267. , 0030-400X, ()

, Opt. Spectrosc. 43, 37 (1977)

Radziszewsky, J.G., Waluk, J., Nepraš, M., Michl, J., (1991) J. Phys. Chem., 95, p. 1963

Improta, R., Scalmani, G., Frisch, M.J., Barone, V., (2007) J. Chem. Phys., 127, p. 074504

Domcke, W., Stock, G., (1997) Adv. Chem. Phys., 100, p. 1

Wang, C. H., Fleming, G. R., (1985) Spectroscopy of Condensed Media, Chemical Applications of Ultrafast Spectroscopy, , (Academic, New York)

Marques, M. A. L., Gross, E. K. U., (2004) Annu. Rev. Phys. Chem., 55, p. 427

K ppel, H., Domcke, W., Cederbaum, L. S., (1984) Conical Intersections, Electronic Structure, Dynamics Spectroscopy, 57, p. 59. , Adv. Chem. Phys., ()

Meyer, H. -D., Manthe, U., Cederbaum, L. S., (1990) Chem. Phys. Lett., 171, p. 97

Beck, H., J ckle, A. A., Worth, G. A., Meyer, H. -D., (2000) Phys. Rep., 324, p. 1

Jankowiak, H. -C., Stuber, J. L., Berger, R., (2007) J. Chem. Phys., 127, p. 234101

Lee, E. P. F., Mok, D. K. W., Chau, F. -T., (2004) J. Chem. Phys., 121, p. 2962

Luis, J. M., Bishop, D. M., Kirtman, B., Luis, J. M., Kirtman, B., Christiansen, O., Luis, J. M., Kirtman, B., (2004) J. Chem. Phys., 120, p. 813. , 0021-9606 10. 1063/1. 1630566, ()

Cederbaum, L. S., Domcke, W., Cederbaum, L. S., Domcke, W., Domcke, W., Cederbaum, L. S., K ppel, H., Von Niessen, W., (1976) J. Chem. Phys., 64, p. 603. , 0021-9606 10. 1063/1. 432250, ()

Caillie, C. V., Amos, R. D., Caillie, C. V., Amos, R. D., (1999) Chem. Phys. Lett., 308, p. 249. , 0009-2614 10. 1016/S0009-2614 (99) 00646-6, ()

Sharp, T. E., Rosenstock, H. M., (1964) J. Chem. Phys., 41, p. 3453

Doktorov, E. V., Malkin, I. A., Man'Ko, V. I., (1977) J. Mol. Spectrosc., 64, p. 302

Tannor, D. J., Heller, E. J., (1982) J. Chem. Phys., 77, p. 202

Small, G. J., (1971) J. Chem. Phys., 54, p. 3300

Frisch, M. J., Trucks, G. W., Schlegel, H. B., (2007), GDV, Version F. 02, Gaussian Inc. http: \\village. unina. it, To obtain the Fortran 77 code FCCLASSES, seeAdamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158

Craig, D. P., Small, G. J., (1969) J. Chem. Phys., 50, p. 3827

Gradyushko, A. T., Solovev, K. N., Starukhin, A. S., Gradyushko, A. T., Solovev, K. N., Starukhin, A. S., Shulga, A. M., (1976) Opt. Spectrosc., 40, p. 267. , 0030-400X, ()

Radziszewsky, J. G., Waluk, J., Nepra, M., Michl, J., (1991) J. Phys. Chem., 95, p. 1963

Nessun risultato.
Nessun risultato.


Contiene: [X]      Estesa  

Autori: [X]   E Tipo di lavoro: [X]

E Data iniziale: Data finale: [X]   E Sede:  E    Affiliazione IBB   [Pulisci modulo]

* Adenine radicals generated in alternating AT duplexes by direct absorption of low-energy UV radiation (40 visite)
Banyasz A, Ketola T, Martinez-fernandez L, Improta R, Markovitsi D
Faraday Discuss (ISSN: 1359-6640print, 1359-6640linking), 2018 Jan 26; N/D: N/D-N/D.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Insights into the binding mode of sulphamates and sulphamides to hCA II: crystallographic studies and binding free energy calculations (72 visite)
De Simone G, Langella E, Esposito D, Supuran CT, Monti SM, Winum JY, Alterio V
J Enzyme Inhib Med Chem (ISSN: 1475-6374electronic, 1475-6366linking), 2017 Dec; 32(1): 1002-1011.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution (40 visite)
Martinez-fernandez L, Fahleson T, Norman P, Santoro F, Coriani S, Improta R
Photochem Photobiol Sci (ISSN: 1474-9092electronic, 1474-905xlinking), 2017 Sep 13; 16(9): 1415-1423.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Absorption of Low-Energy UV Radiation by Human Telomere G-Quadruplexes Generates Long-Lived Guanine Radical Cations (39 visite)
Banyasz A, Martinez-fernandez L, Balty C, Perron M, Douki T, Improta R, Markovitsi D
J Am Chem Soc (ISSN: 1520-5126electronic, 0002-7863linking), 2017 Aug 2; 139(30): 10561-10568.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Novel adenine/thymine photodimerization channels mapped by PCM/TD-DFT calculations on dApT and TpdA dinucleotides (40 visite)
Martinez-fernandez L, Improta R
Photochem Photobiol Sci (ISSN: 1474-9092electronic, 1474-905xlinking), 2017 Jun 22; N/D: N/D-N/D.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy (51 visite)
Martinez-fernandez L, Pepino AJ, Segarra-marti J, Jovaisaite J, Vaya I, Nenov A, Markovitsi D, Gustavsson T, Banyasz A, Garavelli M, Improta R
J Am Chem Soc (ISSN: 1520-5126electronic, 0002-7863linking), 2017 Jun 14; 139(23): 7780-7791.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models (45 visite)
Martinez-fernandez L, Pepino AJ, Segarra-marti J, Banyasz A, Garavelli M, Improta R
J Chem Theory Comput (ISSN: 1549-9626electronic, 1549-9618linking), 2016 Sep 13; 12(9): 4430-4439.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* The absorption and emission spectra in solution of oligothiophene-based push–pull biomarkers: a PCM/TD-DFT vibronic study (69 visite)
Stendardo E, Ferrer F, Santoro F, Improta R
Theoretical Chemistry Accounts, 2016 Jun; 135: 1-17.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches (103 visite)
Petrone A, Cerezo J, Ferrer FJA, Donati G, Improta R, Rega N, Santoro F
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5426-5438.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Ultrafast Excited-State Deactivation of 8-Hydroxy-2′-deoxyguanosine Studied by Femtosecond Fluorescence Spectroscopy and Quantum-Chemical Calculations (90 visite)
Changenet-Barret P, Gustavsson T, Improta R, Markovitsi D
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(23): 6131-6139.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* A virulence factor encoded by a polydnavirus confers tolerance to transgenic tobacco plants against lepidopteran larvae, by impairing nutrient absorption (120 visite)
Di Lelio I, Caccia S, Coppola M, Buonanno M, Di Prisco G, Varricchio P, Franzetti E, Corrado G, Monti SM, Rao R, Casartelli M, Pennacchio F
Plos One (ISSN: 1932-6203, 1932-6203electronic), 2014 Dec 1; 9(12): N/D-N/D.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations (44 visite)
Improta R, Ferrer FJ, Stendardo E, Santoro F
Chemphyschem (ISSN: 1439-7641electronic, 1439-4235linking), 2014 Oct 20; 15(15): 3320-3333.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening (153 visite)
Avila Ferrer FJ, Cerezo J, Soto J, Improta R, Santoro F
Comput Theor Chem Elsevier (ISSN: 2210-271x), 2014 Jul 15; 1040-1041: 328-337.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (102 visite)
Improta R
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (91 visite)
Santoro F, Improta R, Fahleson T, Kauczor J, Norman P, Coriani S
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic), 2014 Jun 5; 5(11): 1806-1811.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Mode-specific vibrational relaxation of photoexcited guanosine 5'-monophosphate and its acid form: a femtosecond broadband mid-IR transient absorption and theoretical study (45 visite)
Zhang Y, Improta R, Kohler B
Phys Chem Chem Phys (ISSN: 1463-9084electronic, 1463-9076linking), 2014 Jan 28; 16(4): 1487-1499.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Correction: Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (PLoS ONE) (72 visite)
Improta R, Vitagliano L,  Esposito L
Plos One (ISSN: 1932-6203, 1932-6203electronic), 2014; 9(1): N/D-N/D.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Insights for an accurate comparison of computational data to experimental absorption and emission spectra: Beyond the vertical transition approximation (87 visite)
Avila Ferrer FJ, Cerezo J, Stendardo E, Improta R, Santoro F
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic), 2013 Apr; 9(4): 2072-2082.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study (101 visite)
Banyasz A, Douki T, Improta R, Gustavsson T, Onidas D, Vaya I, Perron M, Markovitsi D
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2012 Sep 12; 134(36): 14834-14845.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Vibrationally resolved absorption and emission spectra of dithiophene in the gas phase and in solution by first-principle quantum mechanical calculations (80 visite)
Stendardo E, Avila FJA, Santoro F, Improta R
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2012; 8(11): 4483-4493.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (114 visite)
Improta R, Vitagliano L, Esposito L
Plos One (ISSN: 1932-6203, 1932-6203electronic), 2011 Sep 16; 6(9): e24533-e24533.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* UV-Visible Absorption and Emission Energies in Condensed Phase by PCM/TD-DFT Methods (72 visite)
Improta R
Comput Strateg For Spectrosc (ISSN: 9780-4704), 2011; N/D: 37-75.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Structural characterization of triorganotin(IV) complexes with sodium fusidate and DFT calculations (81 visite)
Abbate M, Casella G, Fiore T, Grasso G, Pellerito C, Scopelliti M, Spinella A, Pellerito L
J Organomet Chem (ISSN: 0022-328x), 2010 May 1; 695(9): 1405-1413.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Time-Dependent and Time-Independent Approaches for the Computation of Absorption Spectra of Uracil Derivatives in Solution (79 visite)
Improta R, Lami A, Barone V SF
International Journal Of Quantum Chemistry (ISSN: 0020-7608), 2010 Mar 5; 110(3): 624-636.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Crystal And Molecular Structure Of Beta-Cyclodextrins Functionalized With The Anti-Inflammatory Drug Etodolac (127 visite)
Puglisi A, Rizzarelli E, Vecchio G, Iacovino R, Benedetti E, Pedone C, Saviano M
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2009 Dec; 91(12): 1227-1235.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Photoinduced dynamics of guanosine monophosphate in water from broad-band transient absorption spectroscopy and quantum-chemical calculations (81 visite)
Karunakaran V, Kleinermanns K, Improta R, Kovalenko SA
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(16): 5839-5850.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: A comparative study by time-dependent DFT calculations (83 visite)
Improta R, Barone V
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case (92 visite)
Santoro F, Barone V, Improta R
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Absorption flattening as one cause of distortion of circular dichroism spectra of Δ-RuPhen3·H2TPPS complex (108 visite)
Castiglioni E, Abbate S, Longhi G, Gangemi R, Lauceri R, Purrello R
Chirality (ISSN: 0899-0042), 2007 Sep; 19(8): 642-646.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Solvent effects on the steady-state absorption and fluorescence spectra of uracil, thymine and 5-fluorouracil (78 visite)
Gustavsson T, Sarkar N, Banyasz A, Markovitsi D, Improta R
Photochem Photobiol (ISSN: 0031-8655), 2007 May; 83(3): 595-599.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (83 visite)
Improta R, Barone V, Santoro F
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2007; 46(3): 405-408.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (63 visite)
Santoro F, Barone V, Improta R
Proc Natl Acad Sci U S A (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2007; 104(24): 9931-9936.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Supramolecular structure of extrinsically chiral porphyrin hetero-assemblies and achiral analogues (120 visite)
Matassa R, Carbone M, Lauceri R, Purrello R, Caminiti R
Adv Mater (ISSN: 0935-9648), 2007; 19(22): 3961-3967.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (82 visite)
Improta R, Barone V, Scalmani G, Frisch MJ
J Chem Physj Chem Phys (ISSN: 0021-9606), 2006 Sep 7; 125(5): N/D-N/D.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Assessing the acid-base and conformational properties of histidine residues in human prion protein (125-228) by means of pKα calculations and molecular dynamics simulations (137 visite)
Langella E, Improta R, Crescenzi O, Barone V
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2006 Jul 1; 64(1): 167-177.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* A State-Specific Pcm Td-Dft Method For Equilibrium And Non-Equilibrium Excited State Calculations In Solution (108 visite)
Improta R, Barone V, Scalmani G, Frisch MJ
The Journal Of Chemical Physics (ISSN: 0897-690online, 0021-9606printed), 2006; 125(5): 54103-54103.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (155 visite)
Improta R, Barone V
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Nov 10; 126(44): 14320-14321.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Free energy perturbation and molecular dynamics calculations of copper binding to azurin (93 visite)
Pappalardo M, Milardi D, Grasso DM, La Rosa C
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2003 Apr 30; 24(6): 779-785.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* CCK8 peptide derivatized with diphenylphosphine for rhenium labelling: Synthesis and molecular mechanics calculations (83 visite)
Morelli G, De Luca S, Tesauro D, Saviano M, Pedone C, Dolmella A, Visentin R, Mazzi U
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2002 Jul; 8(7): 373-381.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (68 visite)
Improta R, Kudin KN, Scuseria GE, Barone V
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Crystal and Molecular Structure of the [6-Deoxy-6-[(2-(4-imidazolyl)ethyl)amino]cyclomaltoheptaose]copper(II) Ternary Complex with L-Tryptophanate. Role of Weak Forces in the Chiral Recognition Process Assisted by a Metallocyclodextrin (140 visite)
Bonomo RP, Di Blasio B, Maccarrone G, Pavone V, Pedone C, Rizzarelli E, Saviano M, Vecchio G
Inorg Chem (ISSN: 0020-1669, 1520-510x, 1520-510xelectronic), 1996 Jul 17; 35(15): 4497-4504.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Structure Of Copper(ii) Complexes With L-Leucyl-D-Phenylalanine Or L-Leucyl-L-Phenylalanine And Lcao-Scf-Mo Calculations On The Stabilization Of Copper(ii) Complexes Due To D-π Interaction With Aromatic Ring (91 visite)
Maccarrone G, Nardin G, Randaccio L, Tabbì G, Rosi M, Sgamellotti A, Rizzarelli E, Zangrando E
Dalton Trans, 1996; N/D: 3449-3453.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Molecular structure and conformation of the (Z) and (E) geometric isomers of 2-(2-phenylbenzylidene)-3 quinuclidinone (88 visite)
SANTINI A, BENEDETTI E, PEDONE C, GIORDANO M, CALIENDO G, SANTAGADA V, GRIECO P, GRECO G
Tetrahedron (ISSN: 0040-4020), 1995 Feb 13; 51(7): 1995-2008.
Dettagli    Esporta in BibTeX    Esporta in EndNote



43 Records (40 escludendo Abstract e Conferenze).
Impact factor totale: 189.963 (179.471 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 204.61 (193.229 escludendo Abstract e Conferenze).

Interrogazione bibliografica effettuata: (([btitle] "Absorption" OR [btitle] "Calculations" OR [btitle] "Computational Methods" OR [btitle] "Dipole Moment" OR [btitle] "Molecular Structure") AND NOT [id] = 9158)







    Esporta in BibTeX    Esporta in EndNote

Ultima modifica di Marco Comerci in data Thursday 19 March 2015, 14:45:53
76 visite. Ultima visita in data Monday 17 September 2018, 9:18:49

Webmaster and developer: Marco Comerci
Per problemi e suggerimenti: adminibb.cnr.it
Ultimo aggiornamento: Tuesday 18 September 2018, 15:11:17