Publications by authors named "Andrea Alparone"

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Solvation effects on the static and dynamic first-order electronic and vibrational hyperpolarizabilities of uracil: a polarized continuum model investigation.
Andrea Alparone

ScientificWorldJournal· September 2014

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Static and dynamic electronic (hyper)polarizabilities of dimethylnaphthalene isomers: characterization of spatial contributions by density analysis.
Andrea Alparone

ScientificWorldJournal· July 2014

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Anharmonic IR and Raman spectra and electronic and vibrational (hyper)polarizabilities of barbituric, 2-thiobarbituric and 2-selenobarbituric acids.
Andrea Alparone

Spectrochim Acta A Mol Biomol Spectrosc· January 2014

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Electron correlation effects and density analysis of the first-order hyperpolarizability of neutral guanine tautomers.
Andrea Alparone

J Mol Model· August 2013

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The effect of secondary structures on the NLO properties of single chain oligopeptides: a comparison between β-strand and α-helix polyglycines.
Andrea Alparone

Phys Chem Chem Phys· August 2013

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Evolution of electric dipole (hyper)polarizabilities of β-strand polyglycine single chains: an ab initio and DFT theoretical study.
Andrea Alparone

J Phys Chem A· June 2013

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Prediction of mutagenic activity of nitrophenanthrene and nitroanthracene isomers by simulated IR and Raman spectra.
Andrea Alparone, Vito Librando

Chemosphere· January 2013

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Comment on: "FT-IR, FT-Raman and UV spectral investigation; computed frequency estimation analysis and electronic structure calculations on 1-nitronaphthalene" by M. Govindarajan and M. Karabacak [Spectrochim. Acta A 85 (2012) 251-260].
Andrea Alparone, Vito Librando

Spectrochim Acta A Mol Biomol Spectrosc· December 2012

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IR and Raman spectra of nitroanthracene isomers: substitional effects based on density functional theory study.
Andrea Alparone, Vito Librando

Spectrochim Acta A Mol Biomol Spectrosc· April 2012

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Spectroscopic properties of neuroleptics: IR and Raman spectra of Risperidone (Risperdal) and of its mono- and di-protonated forms.
Andrea Alparone

Spectrochim Acta A Mol Biomol Spectrosc· October 2011

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Electronic properties of neuroleptics: ionization energies of benzodiazepines.
Salvatore Millefiori, Andrea Alparone

J Mol Model· February 2011

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The role of electronic properties to the mutagenic activity of 1,6- and 3,6-dinitrobenzo[a]pyrene isomers.
Vito Librando, Andrea Alparone

J Hazard Mater· January 2009

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Prediction of mutagenic activity of nitronaphthalene isomers by infrared and Raman spectroscopy.
Vito Librando, Andrea Alparone

J Hazard Mater· June 2008

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Electronic properties of some nitrobenzo[a]pyrene isomers: a possible relationship to mutagenic activity.
Vito Librando, Andrea Alparone, Gaetano Tomaselli

J Mol Model· June 2008

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Electronic and vibrational polarizabilities of the twenty naturally occurring amino acids.
Salvatore Millefiori, Andrea Alparone, Arcangelo Millefiori, Angelo Vanella

Biophys Chem· February 2008

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Electronic polarizability as a predictor of biodegradation rates of dimethylnaphthalenes. an ab initio and density functional theory study.
Vito Librando, Andrea Alparone

Environ Sci Technol· March 2007

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Theoretical investigation of the (hyper)polarizabilities of pyrrole homologues C4H4XH (X = N, P, As, Sb, Bi). A coupled-cluster and density functional theory study.
Andrea Alparone, Heribert Reis, Manthos G Papadopoulos

J Phys Chem A· May 2006

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