Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (408 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
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Paper type: Abstract, Conference,
Impact factor: 3.044, 5-year impact factor: 3.043
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-33847615576&partnerID=40&md5=eafa5fffb33f4decd53aa715482275e5
Keywords: Absorption Spectra, Condensation Reactions, Continuum Mechanics, Cyclohexane, Ethanol, Mathematical Models, Phosphorescence, Vibrational Spectra, Coumarin, Gas Phase, Optical Spectra, Polarizable Continuum Model, Integral Equations,
Affiliations:
*** IBB - CNR ***
Istituto per i Processi Chimico-Fisici, CNR, Area della Ricerca Del CNR, Via Moruzzi 1, I-56124 Pisa, Italy
Dipartimento di Chimica, Universit̀ Federico II, Complesso Monte Sant Angelo, via Cintia, I-80126 Napoli, Italy
Istituto di Biostrutture e Bioimmaginix, CNR, via Mezzocannone 16, I-80134 Napoli, Italy
References:
Not available.
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Export to BibTeX Export to EndNote
Paper type: Abstract, Conference,
Impact factor: 3.044, 5-year impact factor: 3.043
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-33847615576&partnerID=40&md5=eafa5fffb33f4decd53aa715482275e5
Keywords: Absorption Spectra, Condensation Reactions, Continuum Mechanics, Cyclohexane, Ethanol, Mathematical Models, Phosphorescence, Vibrational Spectra, Coumarin, Gas Phase, Optical Spectra, Polarizable Continuum Model, Integral Equations,
Affiliations:
*** IBB - CNR ***
Istituto per i Processi Chimico-Fisici, CNR, Area della Ricerca Del CNR, Via Moruzzi 1, I-56124 Pisa, Italy
Dipartimento di Chimica, Universit̀ Federico II, Complesso Monte Sant Angelo, via Cintia, I-80126 Napoli, Italy
Istituto di Biostrutture e Bioimmaginix, CNR, via Mezzocannone 16, I-80134 Napoli, Italy
References:
Not available.
Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution
The authors present a new method for the computation of vibrationally resolved optical spectra of large molecules, including the Duschinsky [Acta Physicochim. URSS 7, 551 (1937)] rotation of the normal modes. The method automatically selects the relevant vibronic contributions to the spectrum, independent of their frequency, and it is able to provide fully converged spectra with a quite modest computational time, both in vacuo and in condensed phase. Starting from the rigorous time-dependent expression they discuss indeed in which limits the spectrum of a molecule embedded in a solvent, described as a polarizable continuum, can be computed in a time-independent formalism, defining both nonequilibrium and equilibrium limits. In these cases the polarizable continuum model provides a suitable description of the solvent field. By computing the absorption spectra of anthracene in gas phase and of coumarin C153 in gas phase and cyclohexane, and the phosphorescence spectrum of the unsubstituted coumarin in ethanol they show that the method is fast and efficient.
The authors present a new method for the computation of vibrationally resolved optical spectra of large molecules, including the Duschinsky [Acta Physicochim. URSS 7, 551 (1937)] rotation of the normal modes. The method automatically selects the relevant vibronic contributions to the spectrum, independent of their frequency, and it is able to provide fully converged spectra with a quite modest computational time, both in vacuo and in condensed phase. Starting from the rigorous time-dependent expression they discuss indeed in which limits the spectrum of a molecule embedded in a solvent, described as a polarizable continuum, can be computed in a time-independent formalism, defining both nonequilibrium and equilibrium limits. In these cases the polarizable continuum model provides a suitable description of the solvent field. By computing the absorption spectra of anthracene in gas phase and of coumarin C153 in gas phase and cyclohexane, and the phosphorescence spectrum of the unsubstituted coumarin in ethanol they show that the method is fast and efficient.
Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution
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Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution
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Impact Factor: 5.731
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Impact Factor: 7.458
View Export to BibTeX Export to EndNote
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View Export to BibTeX Export to EndNote
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Impact Factor: 10.677
View Export to BibTeX Export to EndNote
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Impact Factor: 3.044
View Export to BibTeX Export to EndNote
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View Export to BibTeX Export to EndNote
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Impact Factor: 7.696
View Export to BibTeX Export to EndNote
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View Export to BibTeX Export to EndNote
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Impact Factor: 4.115
View Export to BibTeX Export to EndNote
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Impact Factor: 7.696
View Export to BibTeX Export to EndNote
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Impact Factor: 4.907
View Export to BibTeX Export to EndNote
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View Export to BibTeX Export to EndNote
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Impact Factor: 20.233
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Improta R, Barone V
* Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions (506 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2004; 25(11): 1333-1341.
Impact Factor: 3.168
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Improta R, Mele F, Crescenzi O, Benzi C, Barone V
* Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)n polypeptides (442 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jul 3; 124(26): 7857-7865.
Impact Factor: 6.201
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Improta R, Kudin KN, Scuseria GE, Barone V
* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (329 views)
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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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 (557 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2002; 8(1): [d]84-93.
Impact Factor: 4.238
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Saracino GAA, Tedeschi A, D'Errico G, Improta R, Franco L, Ruzzi M, Corvaia C, Barone V
* Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2, 2, 5, 5-tetramethyl-3-carboxypyrrolidine and 2, 2, 6, 6-tetramethyl-4-carboxypiperidine nitroxides (351 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2002; 106(44): 10700-10706.
Impact Factor: 2.765
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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 (632 views)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2001; 7(1): 15-26.
Impact Factor: 1.451
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Nastri F, Lombardi A, D'Andrea LD, Sanseverino M, Maglio O, Pavone V
Miniaturized hemoproteins (537 views)
Biopolymers (ISSN: 0006-3525print, 0006-3525linking, 1097-0282electronic), 1998; 47(1): 5-22.
Impact Factor: 2.086
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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 (626 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Jul; 33(7): 1083-1091.
Impact Factor: 2.425
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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 (641 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Apr; 31(10): 621-631.
Impact Factor: 2.425
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34 Records (32 excluding Abstracts).
Total impact factor: 158.777 (152.567 excluding Abstracts).
Total 5 year impact factor: 207.313 (201.128 excluding Abstracts).
Total impact factor: 158.777 (152.567 excluding Abstracts).
Total 5 year impact factor: 207.313 (201.128 excluding Abstracts).
408 views. Last view on Monday 07 October 2024, 19:07:45
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