Effects of molecular dynamics and solvation on the electronic structure of molecular probes (864 views)
Theor Chem Acc (ISSN: 1432-881x), 2012 Apr; 131(4): 1211-1212.
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Paper type: Journal Article,
Impact factor: 2.233, 5-year impact factor: 3.151
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84860332862&partnerID=40&md5=48f2fee8b288c61c9a8ba76e7323e8d5
Keywords: Absorption Spectra, Adenine, Dynamics, Electron Density Analysis, Epr Spectra, Nitroxides, Quantum Mechanical Calculations, Solution,
Affiliations:
*** IBB - CNR ***
IIT, CRIB Center for Advanced Biomaterials for Healthcare, Italian Institute of Technology, p.le Tecchio 80, 80125 Napoli, Italy
Dipartimento di Chimica Paolo Corradini, Università Federico II di Napoli, Complesso Monte S. Angelo, via Cintia, 80126 Napoli, Italy
Dipartimento di Scienze Farmaceutiche, Università di Salerno, via Ponte don Melillo, 84084 Fisciano, SA, Italy
Istituto di Biostrutture e Bioimmagini, CNR, via Mezzocannone 16, 80134 Napoli, Italy
References:
Not available.
Theor Chem Acc (ISSN: 1432-881x), 2012 Apr; 131(4): 1211-1212.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 2.233, 5-year impact factor: 3.151
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84860332862&partnerID=40&md5=48f2fee8b288c61c9a8ba76e7323e8d5
Keywords: Absorption Spectra, Adenine, Dynamics, Electron Density Analysis, Epr Spectra, Nitroxides, Quantum Mechanical Calculations, Solution,
Affiliations:
*** IBB - CNR ***
IIT, CRIB Center for Advanced Biomaterials for Healthcare, Italian Institute of Technology, p.le Tecchio 80, 80125 Napoli, Italy
Dipartimento di Chimica Paolo Corradini, Università Federico II di Napoli, Complesso Monte S. Angelo, via Cintia, 80126 Napoli, Italy
Dipartimento di Scienze Farmaceutiche, Università di Salerno, via Ponte don Melillo, 84084 Fisciano, SA, Italy
Istituto di Biostrutture e Bioimmagini, CNR, via Mezzocannone 16, 80134 Napoli, Italy
References:
Not available.
Effects of molecular dynamics and solvation on the electronic structure of molecular probes
Most spectroscopic parameters are influenced by nuclear dynamics and by the chemical environment. However, proper inclusion of these effects still represents a challenge in computational spectroscopy studies. In many cases, a route coupling satisfactory accuracy with reasonable computational costs consists in the integration of DFT-based methods to compute spectroscopic parameters, with ab initio molecular dynamics simulations to sample from the classical phase space of the system. Here, we discuss the application of this approach in two case studies of remarkable practical interest, namely the simulation of the absorption spectrum of 9-methyladenine, an adenine nucleoside model; and the prediction of electron spin resonance parameters for nitroxyl radicals, the prototypical spin probes. In both cases, the accuracy of the results increases significantly when the subtle interplay of intra-molecular dynamics and solvent effects is introduced. © 2012 Springer-Verlag.
Most spectroscopic parameters are influenced by nuclear dynamics and by the chemical environment. However, proper inclusion of these effects still represents a challenge in computational spectroscopy studies. In many cases, a route coupling satisfactory accuracy with reasonable computational costs consists in the integration of DFT-based methods to compute spectroscopic parameters, with ab initio molecular dynamics simulations to sample from the classical phase space of the system. Here, we discuss the application of this approach in two case studies of remarkable practical interest, namely the simulation of the absorption spectrum of 9-methyladenine, an adenine nucleoside model; and the prediction of electron spin resonance parameters for nitroxyl radicals, the prototypical spin probes. In both cases, the accuracy of the results increases significantly when the subtle interplay of intra-molecular dynamics and solvent effects is introduced. © 2012 Springer-Verlag.
Effects of molecular dynamics and solvation on the electronic structure of molecular probes
Effects of molecular dynamics and solvation on the electronic structure of molecular probes
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Impact Factor: 3.234
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Impact Factor: 5.696
View Export to BibTeX Export to EndNote
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Impact Factor: 5.389
View Export to BibTeX Export to EndNote
Improta R, Vitagliano L, Esposito L
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Impact Factor: 4.092
View Export to BibTeX Export to EndNote
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Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9234electronic), 2011 Mar 21; 40(11): 2441-2450.
Impact Factor: 3.838
View Export to BibTeX Export to EndNote
Improta R, Lami A, Barone V SF
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International Journal Of Quantum Chemistry (ISSN: 0020-7608), 2010 Mar 5; 110(3): 624-636.
Impact Factor: 1.302
View Export to BibTeX Export to 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 (587 views)
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
Impact Factor: 2.37
View Export to BibTeX Export to EndNote
Santoro F, Lami A, Improta R, Barone V
* Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (881 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.
Impact Factor: 3.044
View Export to BibTeX Export to EndNote
Santoro F, Barone V, Benzi C, Improta R
* Excited state properties of sizable molecules in solution: From structure to reactivity (635 views)
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
Impact Factor: 2.537
View Export to BibTeX Export to 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 (507 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Impact Factor: 3.044
View Export to BibTeX Export to EndNote
Improta R, Barone V, Santoro F
* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (871 views)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic, 1433-7851linking), 2007; 46(3): 405-408.
Impact Factor: 10.031
View Export to BibTeX Export to EndNote
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 (743 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2002; 106(44): 10700-10706.
Impact Factor: 2.765
View Export to BibTeX Export to EndNote
22 Records (19 excluding Abstracts).
Total impact factor: 101.864 (91.684 excluding Abstracts).
Total 5 year impact factor: 96.158 (85.535 excluding Abstracts).
Total impact factor: 101.864 (91.684 excluding Abstracts).
Total 5 year impact factor: 96.158 (85.535 excluding Abstracts).
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