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A State-Specific Pcm Td-Dft Method For Equilibrium And Non-Equilibrium Excited State Calculations In Solution (82 visite)

Improta R, Barone V, Scalmani G, Frisch MJ

The Journal Of Chemical Physics (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


Parole chiave: Non disponibili.

Url: Non disponibile.

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.
*** 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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* Structural characterization of triorganotin(IV) complexes with sodium fusidate and DFT calculations (51 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.
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* Insight into the stereospecificity of short-chain Thermus thermophilus alcohol dehydrogenase showing pro-S hydride transfer and Prelog enantioselectivity (91 visite)
Pennacchio A, Giordano A, Esposito L, Langella E, Rossi M, Raia CA
Protein And Peptide Letters (ISSN: 0929-8665, 1875-5305), 2010 Apr; 17(4): 437-443.
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* Eradication of therapy-resistant human prostate tumors using an ultrasound-guided site-specific cancer terminator virus delivery approach (71 visite)
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
Mol Ther (ISSN: 1525-0024e, 1525-0016linking), 2010 Feb 18; 18(2): 295-306.
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* Assessment of poststress left ventricular ejection fraction by gated SPECT: Comparison with equilibrium radionuclide angiocardiography (67 visite)
Acampa W, Caprio MG, Nicolai E, Liuzzi R,  De Luca S, Capasso E, Luongo L, Petretta M, Cuocolo A
Eur J Nucl Med Mol Imaging (ISSN: 1619-7070, 1619-7089, 0340-6997), 2010 Feb; 37(2): 349-356.
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* Direct Comparison Between Gated-SPECT and Equilibrium Radionuclide Angiography in the Evaluation of Rest and Post-Stress Left Ventricular Ejection Fraction (40 visite)
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
Eur J Nucl Med Mol Imaging (ISSN: 1619-7070, 1619-7089, 0340-6997), 2009 Sep; 36: N/D-N/D.
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* Role of Tryptophan 95 in substrate specificity and structural stability of Sulfolobus solfataricus alcohol dehydrogenase (66 visite)
Pennacchio A, Esposito L, Zagari A, Rossi M, Raia CA
Extremophilesextremophiles (ISSN: 1431-0651, 1433-4909), 2009 Sep; 13(5): 751-761.
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* Colloidal particles composed of amphiphilic molecules binding gadolinium complexes and peptides as tumor-specific contrast agents in MRI: physico-chemical characterization (124 visite)
Vaccaro M, Mangiapia G, Radulescu A, Schillen K, D'Errico G, Morelli G, Paduano L
Soft Matter (ISSN: 1744-683x), 2009; 5(13): 2504-2512.
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* Photoinduced dynamics of guanosine monophosphate in water from broad-band transient absorption spectroscopy and quantum-chemical calculations (57 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.
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* 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 (56 visite)
Doti N, Marasco D, Sabatella M, Monti SM, Dathan N, Viparelli F, Cassese A, Miele C, Pedone C, Ruvo M
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2008 Sep; 14(8): N/D-N/D.
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* Liver fat and type 2 diabetes: specific roles of diabetes and overweight (52 visite)
Bozzetto L, Annuzzi G, Prinster A, Mancini M, Giacco R, De Natale C, Salvatore M, Riccardi G, Rivellese AA
Diabetologia (ISSN: 0012-186x), 2008 Sep; 51: N/D-N/D.
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* The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: A comparative study by time-dependent DFT calculations (61 visite)
Improta R, Barone V
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
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* Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case (68 visite)
Santoro F, Barone V, Improta R
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
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* Direct comparison between post-stress left ventricular ejection fraction by gated single-photon emission computed tomography and equilibrium Radionuclide angiography (47 visite)
Caprio MG, Acampa W, Petretta M, Accardo D, Salvatore M, Cuocolo A
Eur J Nucl Med Mol Imaging (ISSN: 1619-7070, 1619-7089, 0340-6997), 2007 Oct; 34: N/D-N/D.
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* Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach (47 visite)
Improta R, Scalmani G, Frisch MJ, Barone V
J Chem Physj Chem Phys (ISSN: 0021-9606), 2007 Sep 21; 127(7): N/D-N/D.
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* Peptides and gd complexes containing colloidal assemblies as tumor-specific contrast agents in MRI: Physicochemical characterization (57 visite)
Vaccaro M, Accardo A, D'Errico G, Schillen K, Radulescu A, Tesauro D, Morelli G, Paduano L
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2007 Sep; 93(5): 1736-1746.
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* Peptide derivatized lamellar aggregates as target-specific MRI contrast agents (103 visite)
Tesauro D, Accardo A, Gianolio E, Paduano L, Teixeira J, Schillén K, Aime S, Morelli G
Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-7633electronic), 2007 May 25; 8(8): 950-955.
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* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (63 visite)
Improta R, Barone V, Santoro F
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2007; 46(3): 405-408.
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* Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (41 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.
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* A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (60 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.
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* 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 (102 visite)
Langella E, Improta R, Crescenzi O, Barone V
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2006 Jul 1; 64(1): 167-177.
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* Multicomponent aggregates containing the CCK8 bioactive peptide and Gd complexes as target-specific MRI contrast agents (58 visite)
Morelli G, Accardo A, Tesauro D, Pedone C, Mangiapia G, Paduano L, Gianolio E
Peptides 2004 Proceedings, 2005; N/D: N/D-N/D.
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* Structural investigation of the HIV-1 envelope glycoprotein gp160 cleavage site 3: Role of site-specific mutations (51 visite)
Falcigno L, Oliva R, D'Auria G, Maletta M, Dettin M, Pasquato A, Di Bello C, Paolillo L
Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-7633electronic), 2004 Dec 3; 5(12): 1653-1661.
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* Physicochemical Properties of Mixed Micellar Aggregates Containing CCK Peptides and Gd Complexes Designed as Tumor Specific Contrast Agents in MRI (62 visite)
Accardo A, Tesauro D, Roscigno P, Gianolio E, Paduano L, D'Errico G, Pedone C, Morelli G
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Mar 17; 126(10): 3097-3107.
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* Mixed micelles composed of peptides and gadolinium complexes as tumor-specific contrast agents in MRI: A sans study (74 visite)
Mangiapia G, Accardo A, Celso FL, Tesauro D, Morelli G, Radulescu A, Paduano L
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2004; 108(45): 17611-17617.
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* Structural study of the HIV-1 gp160 cleavage site by native and modified sequences: Role of site specific mutations (39 visite)
Falcigno L, Oliva R, D'Auria G, Maletta M, Vacatello M, Dettin M, Pasquato A, Di Bello C, Paolillo L
Peptide Revolution, 2004; N/D: N/D-N/D.
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* Free energy perturbation and molecular dynamics calculations of copper binding to azurin (60 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.
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* The Arabidopsis SUPERMAN protein is able to specifically bind DNA through its single Cys(2)-His(2) zinc finger motif (49 visite)
Dathan N, Zaccaro L, Esposito S, Isernia C, Omichinski JG, Riccio A, Pedone C, Di Blasio B, Fattorusso R, Pedone PV
Nucleic Acids Res (ISSN: 0305-1048, 1362-4962, 1362-4962electronic), 2002 Nov 15; 30(22): 4945-4951.
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* CCK8 peptide derivatized with diphenylphosphine for rhenium labelling: Synthesis and molecular mechanics calculations (57 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.
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* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (46 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.
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The crystal structure of alpha-thrombin-hinunorm IV complex reveals a novel specificity site recognition mode (85 visite)
Lombardi A, De Simone G, Nastri F, Galdiero S, Della Morte R, Staiano N, Pedone C, Bolognesi M, Pavone V
Protein Sci (ISSN: 0961-8368, 1469-896xelectronic), 1999 Jan; 8(1): N/D-N/D.
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The Crystal Structure Of Alpha-Thrombin-Hirunorm Iv Complex Reveals A Novel Specificity Site Recognition Mode (76 visite)
Lombardi A, De Simone G, Nastri F, Galdiero S, Della Morte R, Staiano N, Pedone C, Bolognesi M, Pavone V
Protein Sci (ISSN: 0961-8368, 1469-896xelectronic), 1999 Jan; 8(1): 91-95.
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Specific interaction between bovine cyclophilin A and synthetic analogues of cyclolinopeptide (59 visite)
Gallo P, Rossi F, Saviano M, Pedone C, Colonna G, Ragone R
Journal Of Biochemistry (ISSN: 0021-924x), 1998 Nov; 124(5): 880-885.
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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 (56 visite)
Maccarrone G, Nardin G, Randaccio L, Tabbì G, Rosi M, Sgamellotti A, Rizzarelli E, Zangrando E
Dalton Trans, 1996; N/D: 3449-3453.
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SPECIFIC INTERACTION BETWEEN CYCLOPHILIN AND CYCLIC-PEPTIDES (66 visite)
Gallo P, Saviano M, Rossi F, Pavone V, Pedone C, Ragone R, Stiuso P, Colonna G
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1995 Sep; 36(3): 273-281.
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Tc-99m labeled somatostatin analogs to image tumors expressing specific receptors (37 visite)
Muto P, Lastoria S, Vergara E, Caraco C, Varrella P, Bernardy JD, Acampa W, Salvatore M
Journal Of Nuclear Medicine (ISSN: 0161-5505, 1535-5667, 1535-5667electronic), 1995; 36(5SUPPL.): N/D-N/D.
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Left Ventricular Volumes Determined With Equilibrium Radionuclide Angiography (55 visite)
Del Vecchio G, Santomauro M, Alfano B, Pace L, Fazio P, D'Amico P, De Divitiis O, Salvatore M
Revue Europeenne De Technologie Biomedicale, 1988; 10(6): 289-291.
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Impact factor totale: 314.119 (270.247 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 326.529 (285.048 escludendo Abstract e Conferenze).

Interrogazione bibliografica effettuata: (([btitle] "Specific" OR [btitle] "Equilibrium" OR [btitle] "Equilibrium" OR [btitle] "Calculations") AND NOT [id] = 9381)







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