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A State-Specific Pcm Td-Dft Method For Equilibrium And Non-Equilibrium Excited State Calculations In Solution (119 visite)

Improta R, Barone V, Scalmani G, Frisch MJ

J Chem Phys (ISSN: 0897-690online, 0021-9606printed), 2006; 125(5): 54103-54103.

Tipo di articolo: Journal Article, , Impact factor: 3.093, Impact factor a 5 anni: 3.177, Url: Non disponibile.

Parole chiave: Non disponibili.

Affiliazioni: *** IBB - CNR ***
Dipartimento di Chimica, Università Federico II, Complesso Monte S. Angelo, via Cintia, I-80126 Napoli, Italy and Istituto di Biostrutture e Bioimmagini-CNR, via Mezzocannone 16, 80134 Napoli, Italy
Giovanni Scalmani and Michael J. Frisch
Gaussian, Inc., Wallingford, Connecticut 06492
a)Electronic mail: robimp@unina.it


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An effective state specific (SS) model for the inclusion of solvent effects in time dependent density functional theory (TD-DFT) computations of excited electronic states has been developed and coded in the framework of the so-called polarizable continuum model (PCM). Different relaxation time regimes can be treated thus giving access to a number of different spectroscopic properties together with solvent relaxation energies of paramount relevance in electron transfer processes. SS and conventional linear response (LR) models have been compared for two benchmark systems (coumarin 153 and formaldehyde in different solvents) and in the limiting simple case of a dipolar solute embedded in a spherical cavity. The results point out the complementarity of LR and SS approaches and the advantages of the latter model especially for polar solvents. The favorable scaling properties of PCM-TD-DFT models in both SS and LR variants and their availability in effective quantum mechanical codes pave the route for the computation of reliable spectroscopic properties of large molecules of technological and/or biological interest in their natural environments.
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Improta R, Vitagliano L, Esposito L
* Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (141 visite)
Plos One (ISSN: 1932-6203, 1932-6203electronic), 2011 Sep 16; 6(9): e24533-e24533.
Impact Factor: 4.092
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Mainenti PP, Mancini M, Mainolfi C, Camera L, Maurea S, Manchia A, Tanga M, Persico F, Addeo P, D'Antonio D, Speranza A, Bucci L, Persico G, Pace L, Salvatore M
* Detection of colo-rectal liver metastases: Prospective comparison of contrast enhanced US, multidetector CT, PET/CT, and 1. 5 Tesla MR with extracellular and reticulo-endothelial cell specific contrast agents (140 visite)
Abdom Imaging (ISSN: 0942-8925, 1432-0509), 2010 Oct; 35(5): 511-521.
Impact Factor: 1.95
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Palmieri C, Falcone C, Iaccino E, Tuccillo FM, Gaspari M, Trimboli F, De Laurentiis A, Luberto L, Pontoriero M, Pisano A, Vecchio E, Fierro O, Panico M, Larobina M, Gargiulo S, Costa N, Dal Piaz F, Schiavone M, Arra C, Giudice A,  Palma G, Barbieri A, Quinto I, Scala G
* In vivo targeting and growth inhibition of the A20 murine B-cell lymphoma by an idiotype-specific peptide binder (147 visite)
Haematologica (ISSN: 0006-4971, 0006-6497, 0390-6078), 2010 Jul 15; 116(2): 226-238.
Impact Factor: 10.558
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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 (110 visite)
J Organomet Chem (ISSN: 0022-328x), 2010 May 1; 695(9): 1405-1413.
Impact Factor: 2.205
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Pennacchio A, Giordano A, Esposito L, Langella E, Rossi M, Raia CA
* Insight into the stereospecificity of short-chain Thermus thermophilus alcohol dehydrogenase showing pro-S hydride transfer and Prelog enantioselectivity (124 visite)
Protein And Peptide Letters (ISSN: 0929-8665, 1875-5305), 2010 Apr; 17(4): 437-443.
Impact Factor: 1.849
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Greco A, Di Benedetto A, Howard CM, Kelly S, Nande R, Dementieva Y, Miranda M, Brunetti A, Salvatore M, Claudio L, Sarkar D, Dent P, Curiel DT, Fisher PB, Claudio PP
* Eradication of therapy-resistant human prostate tumors using an ultrasound-guided site-specific cancer terminator virus delivery approach (108 visite)
Mol Ther (ISSN: 1525-0024e, 1525-0016linking), 2010 Feb 18; 18(2): 295-306.
Impact Factor: 7.149
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Acampa W, Caprio MG, Nicolai E, Liuzzi R,  De Luca S, Capasso E, Luongo L, Petretta M, Cuocolo A
* Assessment of poststress left ventricular ejection fraction by gated SPECT: Comparison with equilibrium radionuclide angiocardiography (123 visite)
Eur J Nucl Med (ISSN: 1619-7070, 1619-7089, 0340-6997), 2010 Feb; 37(2): 349-356.
Impact Factor: 5.036
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Caprio MG, Acampa W, Ricci F, Liuzzi R, Capasso E,  De Luca S, Luongo L, Gallicchio R, Di Giorgio E, Simeone R, Pagano C, Fiumara G, Cuocolo A
* Direct Comparison Between Gated-SPECT and Equilibrium Radionuclide Angiography in the Evaluation of Rest and Post-Stress Left Ventricular Ejection Fraction (73 visite)
Eur J Nucl Med (ISSN: 1619-7070, 1619-7089, 0340-6997), 2009 Sep; 36: N/D-N/D.
Impact Factor: 4.531
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Pennacchio A, Esposito L, Zagari A, Rossi M, Raia CA
* Role of Tryptophan 95 in substrate specificity and structural stability of Sulfolobus solfataricus alcohol dehydrogenase (101 visite)
Extremophiles (ISSN: 1431-0651, 1433-4909, 1433-4909electronic), 2009 Sep; 13(5): 751-761.
Impact Factor: 2
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Vaccaro M, Mangiapia G, Radulescu A, Schillen K, D'Errico G, Morelli G, Paduano L
* Colloidal particles composed of amphiphilic molecules binding gadolinium complexes and peptides as tumor-specific contrast agents in MRI: physico-chemical characterization (198 visite)
Soft Matter (ISSN: 1744-683x), 2009; 5(13): 2504-2512.
Impact Factor: 4.869
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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 (101 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(16): 5839-5850.
Impact Factor: 8.58
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Doti N, Marasco D, Sabatella M, Monti SM, Dathan N, Viparelli F, Cassese A, Miele C, Pedone C, Ruvo M
* An analysis of deletion mutants of the PLD1 D4 domain defines short regions within the PLD1 interacting with PED/PEA15: implications for the development of peptides-specific antagonist (139 visite)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2008 Sep; 14(8): N/D-N/D.
Impact Factor: 1.654
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Bozzetto L, Annuzzi G, Prinster A, Mancini M, Giacco R, De Natale C, Salvatore M, Riccardi G, Rivellese AA
* Liver fat and type 2 diabetes: specific roles of diabetes and overweight (87 visite)
Diabetologia (ISSN: 0012-186x), 2008 Sep; 51: N/D-N/D.
Impact Factor: 6.418
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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 (94 visite)
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
Impact Factor: 2.37
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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 (101 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
Impact Factor: 3.39
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Caprio MG, Acampa W, Petretta M, Accardo D, Salvatore M, Cuocolo A
* Direct comparison between post-stress left ventricular ejection fraction by gated single-photon emission computed tomography and equilibrium Radionuclide angiography (86 visite)
Eur J Nucl Med (ISSN: 1619-7070, 1619-7089, 0340-6997), 2007 Oct; 34: N/D-N/D.
Impact Factor: 4.101
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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 (86 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Sep 21; 127(7): N/D-N/D.
Impact Factor: 3.044
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Vaccaro M, Accardo A, D'Errico G, Schillen K, Radulescu A, Tesauro D, Morelli G, Paduano L
* Peptides and gd complexes containing colloidal assemblies as tumor-specific contrast agents in MRI: Physicochemical characterization (122 visite)
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2007 Sep; 93(5): 1736-1746.
Impact Factor: 4.627
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Tesauro D, Accardo A, Gianolio E, Paduano L, Teixeira J, Schillén K, Aime S, Morelli G
* Peptide derivatized lamellar aggregates as target-specific MRI contrast agents (141 visite)
Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-7633electronic), 2007 May 25; 8(8): 950-955.
Impact Factor: 3.446
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Improta R, Barone V, Santoro F
* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (92 visite)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2007; 46(3): 405-408.
Impact Factor: 10.031
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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 (73 visite)
Proc Natl Acad Sci U S A (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2007; 104(24): 9931-9936.
Impact Factor: 9.598
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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 (95 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

Langella E, Improta R, Crescenzi O, Barone V
* 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 (164 visite)
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2006 Jul 1; 64(1): 167-177.
Impact Factor: 3.73
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Morelli G, Accardo A, Tesauro D, Pedone C, Mangiapia G, Paduano L, Gianolio E
* Multicomponent aggregates containing the CCK8 bioactive peptide and Gd complexes as target-specific MRI contrast agents (97 visite)
Peptides 2004 Proceedings, 2005; N/D: N/D-N/D.
Impact Factor: 0
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Falcigno L, Oliva R, D'Auria G, Maletta M, Dettin M, Pasquato A, Di Bello C, Paolillo L
* Structural investigation of the HIV-1 envelope glycoprotein gp160 cleavage site 3: Role of site-specific mutations (107 visite)
Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-7633electronic), 2004 Dec 3; 5(12): 1653-1661.
Impact Factor: 3.474
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Accardo A, Tesauro D, Roscigno P, Gianolio E, Paduano L, D'Errico G, Pedone C, Morelli G
* Physicochemical Properties of Mixed Micellar Aggregates Containing CCK Peptides and Gd Complexes Designed as Tumor Specific Contrast Agents in MRI (131 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Mar 17; 126(10): 3097-3107.
Impact Factor: 6.903
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Mangiapia G, Accardo A, Celso FL, Tesauro D, Morelli G, Radulescu A, Paduano L
* Mixed micelles composed of peptides and gadolinium complexes as tumor-specific contrast agents in MRI: A sans study (146 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2004; 108(45): 17611-17617.
Impact Factor: 3.834
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Falcigno L, Oliva R, D'Auria G, Maletta M, Vacatello M, Dettin M, Pasquato A, Di Bello C, Paolillo L
* Structural study of the HIV-1 gp160 cleavage site by native and modified sequences: Role of site specific mutations (82 visite)
Peptide Revolution, 2004; N/D: N/D-N/D.
Impact Factor: 4.659
Dettagli    Esporta in BibTeX    Esporta in EndNote

Pappalardo M, Milardi D, Grasso DM, La Rosa C
* Free energy perturbation and molecular dynamics calculations of copper binding to azurin (118 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2003 Apr 30; 24(6): 779-785.
Impact Factor: 3.186
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Dathan N, Zaccaro L, Esposito S, Isernia C, Omichinski JG, Riccio A, Pedone C, Di Blasio B, Fattorusso R, Pedone PV
* The Arabidopsis SUPERMAN protein is able to specifically bind DNA through its single Cys(2)-His(2) zinc finger motif (79 visite)
Nucleic Acids Res (ISSN: 0305-1048, 1362-4962, 1362-4962electronic), 2002 Nov 15; 30(22): 4945-4951.
Impact Factor: 7.051
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Morelli G, De Luca S, Tesauro D, Saviano M, Pedone C, Dolmella A, Visentin R, Mazzi U
* CCK8 peptide derivatized with diphenylphosphine for rhenium labelling: Synthesis and molecular mechanics calculations (95 visite)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2002 Jul; 8(7): 373-381.
Impact Factor: 1.691
Dettagli    Esporta in BibTeX    Esporta in EndNote

Improta R, Kudin KN, Scuseria GE, Barone V
* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (80 visite)
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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Lombardi A, De Simone G, Nastri F, Galdiero S, Della Morte R, Staiano N, Pedone C, Bolognesi M, Pavone V
The crystal structure of alpha-thrombin-hinunorm IV complex reveals a novel specificity site recognition mode (123 visite)
Protein Sci (ISSN: 0961-8368, 1469-896xelectronic), 1999 Jan; 8(1): N/D-N/D.
Impact Factor: 4.457
Dettagli    Esporta in BibTeX    Esporta in EndNote

Lombardi A, De Simone G, Nastri F, Galdiero S, Della Morte R, Staiano N, Pedone C, Bolognesi M, Pavone V
The Crystal Structure Of Alpha-Thrombin-Hirunorm Iv Complex Reveals A Novel Specificity Site Recognition Mode (115 visite)
Protein Sci (ISSN: 0961-8368, 1469-896xelectronic), 1999 Jan; 8(1): 91-95.
Impact Factor: 4.457
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Gallo P, Rossi F, Saviano M, Pedone C, Colonna G, Ragone R
Specific interaction between bovine cyclophilin A and synthetic analogues of cyclolinopeptide (114 visite)
Journal Of Biochemistry (ISSN: 0021-924x), 1998 Nov; 124(5): 880-885.
Impact Factor: 2.189
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Maccarrone G, Nardin G, Randaccio L, Tabbì G, Rosi M, Sgamellotti A, Rizzarelli E, Zangrando E
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 (119 visite)
Dalton Trans, 1996; N/D: 3449-3453.
Impact Factor: 0
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Gallo P, Saviano M, Rossi F, Pavone V, Pedone C, Ragone R, Stiuso P, Colonna G
SPECIFIC INTERACTION BETWEEN CYCLOPHILIN AND CYCLIC-PEPTIDES (135 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1995 Sep; 36(3): 273-281.
Impact Factor: 2.425
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Muto P, Lastoria S, Vergara E, Caraco C, Varrella P, Bernardy JD, Acampa W, Salvatore M
Tc-99m labeled somatostatin analogs to image tumors expressing specific receptors (80 visite)
J Nucl Med (ISSN: 0161-5505, 1535-5667, 1535-5667electronic), 1995; 36(5SUPPL.): N/D-N/D.
Impact Factor: 3.491
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Del Vecchio G, Santomauro M, Alfano B, Pace L, Fazio P, D'Amico P, De Divitiis O, Salvatore M
Left Ventricular Volumes Determined With Equilibrium Radionuclide Angiography (99 visite)
Revue Europeenne De Technologie Biomedicale, 1988; 10(6): 289-291.
Impact Factor: 0
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68 Records (55 escludendo Abstract e Conferenze).
Impact factor totale: 317.546 (273.674 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 326.529 (285.048 escludendo Abstract e Conferenze).







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