Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution
CNR Ibb | back to homepage
▲NavBar
Ricerca avanzata▼
Contiene: [X]      Estesa     Autori: [X]  Tipo di lavoro: [X]   Data iniziale: Data finale: [X]      Sede: Affiliazione IBB     
    
[Pulisci modulo]


Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (103 visite)

Santoro F, Lami A, Improta R, Barone V

J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.



Tipo di articolo: Abstract, Conference,

Impact factor: 3.044, Impact factor a 5 anni: 3.043

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-34248394318&partnerID=40&md5=3c7d61abcc664e6a87467957774adc61

Parole chiave: Absorption Spectra, Computation Theory, Cyclohexane, Density Functional Theory, Electronic States, Spectrum Analyzers, Duschinsky Rotation, Gas Phase, Optical Spectra, Phosphorescence Spectrum, Thermal Excitation, Vibration Analysis, Coumarin C153, Coumarin Derivative, Fused Heterocyclic Rings, Stilbene Derivative, Unclassified Drug, Article, Chemical Model, Chemical Structure, Chemistry, Computer Simulation, Conformation, Methodology, Phase Transition, Solution And Solubility, Spectroscopy, Temperature, Heterocyclic Compounds With 4 Or More Rings, Molecular, Molecular Conformation, Spectrum Analysis,

Affiliazioni:

*** 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, Complesso Monte S. Angelo, via Cintia, I-80126 Napoli, Italy
Istituto di Biostrutture e Bioimmagini-CNR, via Mezzocannone 16, I-80134 Napoli, Italy


Riferimenti:

Andersson, K., Malmqvist, P.A., Roos, B.O., (1992) J. Chem. Phys., 96, p. 1218. , 0021-9606 10.1063/1.46220

Noojen, M., Bartlett, R.J., (1997) J. Chem. Phys., 106, p. 6441

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., (2004) J. Chem. Phys., 120, p. 8425. , 0021-9606 10.1063/1.1688752

Kamiya, M., Sekino, H., Tsuneda, T., Hirao, K., (2005) J. Chem. Phys., 122, p. 234111

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. , 0009-2665 10.1021/cr960085f

Rega, N., Cossi, M., Barone, V., (1997) J. Am. Chem. Soc., 119, p. 12962. , 0002-7863 10.1021/ja971838y

Santoro, F., Improta, R., Lami, A., Bloino, J., Barone, V., (2007) J. Chem. Phys., 126, p. 084509

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

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

Borrelli, R., Peluso, A., (2003) J. Chem. Phys., 119, p. 8437

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

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

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

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

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

Adamo, C., Barone, V., (1999) J. Chem. Phys., 110, p. 6158

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

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., Sehlegel, H.B., (2006)Gruner, D., Brumer, P., (1987) Chem. Phys. Lett., 138, p. 310

http:\village.unina.itHorbg, M.L., Gardecki, J.A., Papazyan, A., Maroncelli, M., (1995) J. Phys. Chem., 99, p. 17311

Improta, R., Santoro, F., (2005) J. Phys. Chem. A, 109, p. 10058

Orlandi, G., Gagliardi, L., Melandri, S., Caminati, W., (2002) J. Mol. Struct., 612, p. 383

Myers, A.B., Trulson, M.O., Mathies, R., (1985) J. Chem. Phys., 83, p. 5000

Hohlneicher, G., Wrzal, R., Lenoir, D., Frank, R., (1999) J. Phys. Chem. A, 103, p. 8969

Brancato, G., Rega, N., Barone, V., (2006) J. Chem. Phys., 125, p. 164515

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

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

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

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

Frisch, M. J., Trucks, G. W., Sehlegel, H. B., (2006) Gruner, D., Brumer, P., (1987) Chem. Phys. Lett., 138, p. 310

http: \village. unina. itHorbg, M. L., Gardecki, J. A., Papazyan, A., Maroncelli, M., (1995) J. Phys. Chem., 99, p. 17311

Myers, A. B., Trulson, M. O., Mathies, R., (1985) J. Chem. Phys., 83, p. 5000



The authors present a new method for the computation of vibrationally resolved optical spectra of large molecules, including the Duschinsky rotation of the normal modes and the effect of thermal excitation. The method automatically selects the relevant vibronic contributions to the spectrum, independently of their frequency, and it is able to provide fully converged spectra with moderate computational times, both in vacuo and in solution. By describing the electronic states in the frame of the density functional theory and its time-dependent extension, they computed the room temperature absorption spectra of coumarin C153 and trans-stilbene in cyclohexane and the phosphorescence spectrum of porphyrazine in gas phase, showing that the method is fast and efficient. The comparison with experiment for trans-stilbene and coumarin C153 is very satisfactory, confirming the progress made toward a reliable method for the computation and interpretation for the optical spectra of large molecules. © 2007 American Institute of Physics.
Nessun risultato.
Nessun risultato.

Ricerca avanzata▼
Contiene: [X]      Estesa     Autori: [X]  Tipo di lavoro: [X]   Data iniziale: Data finale: [X]      Sede: Affiliazione IBB     
    
[Pulisci modulo]
Vai a fine pagina   Versione per copia e incolla facile   Esporta tutto in BibTeX   Esporta tutto in EndNote


Martinez-fernandez L, Banyasz A, Markovitsi D, Improta R
* Topology Controls the Electronic Absorption and Delocalization of Electron Holes in Guanine Quadruplexes (27 visite)
Chemistry (ISSN: 1521-3765electronic, 0947-6539linking), 2018 Oct 12; 24(57): 15185-15189.
Impact Factor: 5.476
Dettagli    Esporta in BibTeX    Esporta in EndNote

Bonaccorso C, Grasso G, Musso N, Barresi V, Condorelli DF, La Mendola D, Rizzarelli E
* Water soluble glucose derivative of thiocarbohydrazone acts as ionophore with cytotoxic effects on tumor cells (27 visite)
J Chem Res (ISSN: 0162-0134, 1873-3344, 1873-3344electronic), 2018; 182: 92-102.
Impact Factor: 3.317
Dettagli    Esporta in BibTeX    Esporta in EndNote

Magrì A, Tabbì G, Breglia R, De Gioia L, Fantucci P, Bruschi M, Bonomo RP, La Mendola D
* Copper ion interaction with the RNase catalytic site fragment of the angiogenin protein: an experimental and theoretical investigation (120 visite) (PDF 93 visite)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9226linking), 2017 Jul 04; 46(26): 8524-8538.
Impact Factor: 4.099
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (139 visite)
Br J Cancer (ISSN: 0007-0920, 0007-0920print), 2015 Jan 6; 112(1): 77-85.
Impact Factor: 5.569
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 (156 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

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 (150 visite)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9226linking), 2015; 44(31): 13914-13925.
Impact Factor: 4.177
Dettagli    Esporta in BibTeX    Esporta in EndNote

Zhang Y, Dood J, Beckstead AA, Li X-B, Nguyen KV, Burrows CJ, Improta R, Kohler B
* Efficient UV-induced charge separation and recombination in an 8-oxoguanine-containing dinucleotide (140 visite)
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2014 Sep 12; 111(32): 11612-11617.
Impact Factor: 9.674
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 (131 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

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 (114 visite)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic), 2014 Jun 5; 5(11): 1806-1811.
Impact Factor: 7.458
Dettagli    Esporta in BibTeX    Esporta in EndNote

GrassoG, Magrì A, Bellia F, Pietropaolo A, La Mendola D, Rizzarelli E
* The Copper (ii) And Zinc (ii) Coordination Mode Of Hexxh And Hxxeh Motif In Small Peptides: The Role Of Carboxylate Location And Hydrogen Bonding Network (192 visite)
J Chem Res (ISSN: 0162-0134, 1873-3344, 0162-0134print), 2014 Jan; 130(1): 92-102.
Impact Factor: 3.444
Dettagli    Esporta in BibTeX    Esporta in EndNote

Alcides Petruk A, Vergara A, Estrin D, Merlino A
* Molecular basis of the NO trans influence in quaternary T-state human hemoglobin: A computational study (132 visite)
Febs Lett (ISSN: 0014-5793, 0014-5793print, 1873-3468electronic), 2013 Sep 2; 587(15): 2393-2398.
Impact Factor: 3.341
Dettagli    Esporta in BibTeX    Esporta in EndNote

Banyasz A, Gustavsson T, Onidas D, Changenet-Barret P, Markovitsi D, Improta R
* Multi-pathway excited state relaxation of adenine oligomers in aqueous solution: A joint theoretical and experimental study (111 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Mar; 19(11): 3762-3774.
Impact Factor: 5.696
Dettagli    Esporta in BibTeX    Esporta in EndNote

Improta R
* Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study (125 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Dec 13; 116(49): 14261-14274.
Impact Factor: 3.607
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (154 visite)
Theor Chem Acc (ISSN: 1432-881x), 2012 Apr; 131(4): 1211-1212.
Impact Factor: 2.233
Dettagli    Esporta in BibTeX    Esporta in EndNote

Biemann L, Kovalenko SA, Kleinermanns K, Mahrwald R, Markert M, Improta R
* Excited state proton transfer is not involved in the ultrafast deactivation of Guanine-cytosine pair in solution (112 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2011 Dec 14; 133(49): 19664-19667.
Impact Factor: 9.907
Dettagli    Esporta in BibTeX    Esporta in EndNote

Kállay C, Dávid A, Timári S, Nagy EM, Sanna D, Garribba E, Micera G, De Bona P, Pappalardo G, Rizzarelli E, Sóvágó I
* Copper(II) complexes of rat amylin fragments (151 visite)
Dalton T (ISSN: 1477-9234, 1477-9226, 1477-9234electronic), 2011 Oct 14; 40(38): 9711-9721.
Impact Factor: 3.838
Dettagli    Esporta in BibTeX    Esporta in EndNote

Improta R, Vitagliano L, Esposito L
* Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (185 visite)
Plosone (ISSN: 1932-6203, 1932-6203electronic), 2011 Sep 16; 6(9): e24533-e24533.
Impact Factor: 4.092
Dettagli    Esporta in BibTeX    Esporta in EndNote

Improta R, Lami A, Barone V SF
* Time-Dependent and Time-Independent Approaches for the Computation of Absorption Spectra of Uracil Derivatives in Solution (107 visite)
International Journal Of Quantum Chemistry (ISSN: 0020-7608), 2010 Mar 5; 110(3): 624-636.
Impact Factor: 1.302
Dettagli    Esporta in BibTeX    Esporta in EndNote

Santoro F, Barone V, Lami A, Improta R
* The excited electronic states of adenine-guanine stacked dimers in aqueous solution: A PCM/TD-DFT study (136 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2010; 12(19): 4934-4948.
Impact Factor: 3.454
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 (135 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

Vergote J, Chalon S, Emond P, Vercouillie J, Pappata S, Guilloteau D
* New SPECT and PET dementia tracers (136 visite)
Med Nucl (ISSN: 0928-1258), 2009 Mar; 33(3): 137-141.
Impact Factor: 0.155
Dettagli    Esporta in BibTeX    Esporta in EndNote

Improta R, Ferrante C, Bozio R, Barone V
* The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: A PCM/TD-DFT study (98 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2009; 11(22): 4664-4673.
Impact Factor: 4.116
Dettagli    Esporta in BibTeX    Esporta in EndNote

Improta R, Barone V
* The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: A comparative study by time-dependent DFT calculations (110 visite)
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
Impact Factor: 2.37
Dettagli    Esporta in BibTeX    Esporta in EndNote

Santoro F, Barone V, Improta R
* Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case (116 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
Impact Factor: 3.39
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (154 visite)
Neuroimage (ISSN: 1053-8119, 1053-8119linking), 2008 Feb 1; 39(3): 1408-1419.
Impact Factor: 5.694
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 (138 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

Santoro F, Barone V, Benzi C, Improta R
* Excited state properties of sizable molecules in solution: From structure to reactivity (122 visite)
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
Impact Factor: 2.537
Dettagli    Esporta in BibTeX    Esporta in EndNote

Santoro F, Improta R, Lami A, Bloino J, Barone V
* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (113 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
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 (136 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, Improta R
* Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (90 visite)
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2007; 104(24): 9931-9936.
Impact Factor: 9.598
Dettagli    Esporta in BibTeX    Esporta in EndNote

Santoro F, Gustavsson T, Lami S, Barone V, Improta R
* Towards the understanding of the excited state dynamics of nucleic acids: Solvent and stacking effect on the photophysical behavior of nucleobases (126 visite)
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 631-634.
Impact Factor: 0
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 (102 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 (124 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

Vogt G, Nuernberger P, Gerber G, Improta R, Santoro F, Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
* Femtosecond study on the isomerization dynamics of NK88. II. Excited-state dynamics (163 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Jul 28; 125(4): 44512-44512.
Impact Factor: 3.166
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 (111 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

Gustavsson T, Banyasz A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R
* Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives (166 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.
Impact Factor: 7.696
Dettagli    Esporta in BibTeX    Esporta in EndNote

Marrazzo A, Caraci F, Salinaro ET, Su TP, Copani A, Ronsisvalle G
* Neuroprotective effects of sigma-1 receptor agonists against beta-amyloid-induced toxicity (165 visite)
Neuroreport (ISSN: 0959-4965), 2005 Sep 1; 16(11): 1223-1226.
Impact Factor: 1.995
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 (246 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

Improta R, Barone V
* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (210 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Nov 10; 126(44): 14320-14321.
Impact Factor: 6.903
Dettagli    Esporta in BibTeX    Esporta in EndNote

Barone V, Improta R, Rega N
* Computation of protein pK's values by an integrated density functional theory/Polarizable Continuum Model approach (128 visite)
Theor Chem Acc (ISSN: 1432-881x), 2004; 111(2-6): 237-245.
Impact Factor: 2.209
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 (151 visite)
J Org Chem (ISSN: 0022-3263), 2004; 69(8): 2816-2824.
Impact Factor: 3.462
Dettagli    Esporta in BibTeX    Esporta in EndNote

Improta R, Santoro F, Dietl C, Papastathopoulos E, Gerber G
* Time dependent DFT investigation on the two lowest 1B u states of the trans isomer of stilbene and stiff-stilbenes (151 visite)
Chem Phys Lett (ISSN: 0009-2614), 2004; 387(4-6): 509-516.
Impact Factor: 2.438
Dettagli    Esporta in BibTeX    Esporta in EndNote

Saracino GA, Improta R, Scalmani G, Barone V
* Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model (137 visite)
Chem Phys Lett (ISSN: 0009-2614), 2003; 373(3-4): 411-415.
Impact Factor: 2.438
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (190 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2002; 8(1): [d]84-93.
Impact Factor: 4.238
Dettagli    Esporta in BibTeX    Esporta in 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 (172 visite)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2001; 7(1): 15-26.
Impact Factor: 1.451
Dettagli    Esporta in BibTeX    Esporta in EndNote



45 Records (40 escludendo Abstract e Conferenze).
Impact factor totale: 191.754 (175.242 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 210.926 (194.019 escludendo Abstract e Conferenze).







    Esporta in BibTeX    Esporta in EndNote