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Linear and nonlinear optical properties of nucleic acid bases

Chemical physics, 2013-01, Vol.410, p.90-98

Alparone, Andrea

2013

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Static and Dynamic Electronic (Hyper)polarizabilities of Dimethylnaphthalene Isomers: Characterization of Spatial Contributions by Density Analysis

TheScientificWorld, 2013-01, Vol.2013 (1), p.832682-832682

2013

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Solvation Effects on the Static and Dynamic First-Order Electronic and Vibrational Hyperpolarizabilities of Uracil: A Polarized Continuum Model Investigation

TheScientificWorld, 2013-01, Vol.2013 (1), p.652124-652124

2013

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Second Harmonic Generation, Electrooptical Pockels Effect, and Static First-Order Hyperpolarizabilities of 2,2'-Bithiophene Conformers: An HF, MP2, and DFT Theoretical Investigation

Advances in Physical Chemistry, 2013-01, Vol.2013, p.1-8

2013

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Response electric properties of α-helix polyglycines: A CAM-B3LYP DFT investigation

Chemical physics letters, 2013-03, Vol.563, p.88-92

Alparone, Andrea

2013

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Comparative study of CCSD(T) and DFT methods: Electronic (hyper)polarizabilities of glycine

Chemical physics letters, 2011-09, Vol.514 (1-3), p.21-25

Alparone, Andrea

2011

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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

Physical chemistry chemical physics : PCCP, 2013-08, Vol.15 (31), p.12958-12962

ALPARONE, Andrea

2013

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Evolution of Electric Dipole (Hyper)polarizabilities of β‑Strand Polyglycine Single Chains: An ab Initio and DFT Theoretical Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-06, Vol.117 (24), p.5184-5194

Alparone, Andrea

2013

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Dipole (hyper)polarizabilities of fluorinated benzenes: An ab initio investigation

Journal of fluorine chemistry, 2012-12, Vol.144, p.94-101

Alparone, Andrea

2012

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Structural, energetic and response electric properties of cyclic selenium clusters: an ab initio and density functional theory study

Theoretical chemistry accounts, 2012-06, Vol.131 (6), Article 1239

Alparone, Andrea

2012

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Theoretical study on the static and dynamic first-order hyperpolarisabilities of adenine tautomers

Molecular physics, 2014-07, Vol.112 (13), p.1755-1760

Alparone, Andrea

2014

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

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2014-01, Vol.117, p.669-678

Alparone, Andrea

2014

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The effect of secondary structures on the NLO properties of single chain oligopeptides: a comparison between -strand and -helix polyglycinesElectronic supplementary information (ESI) available: Calculated electronic absorption spectra of the H2N(CH2CONH)3CH2COOH -strand. See DOI: 10.1039/c3cp51496j

Alparone, Andrea

2013-07

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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

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-05, Vol.110 (17), p.5909-5918

2006

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Nonlinear optical properties of fluorobenzenes: A Time-Dependent Hartree–Fock study

Computational and theoretical chemistry, 2013-06, Vol.1013, p.23-24

Alparone, Andrea

2013

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Theoretical study of the electronic (hyper)polarizabilities of amino acids in gaseous and aqueous phases

Computational and theoretical chemistry, 2011-12, Vol.976 (1), p.188-190

Alparone, Andrea

2011

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

Journal of molecular modeling, 2013-08, Vol.19 (8), p.3095-3102

Alparone, Andrea

2013

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

Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 2011-10, Vol.81 (1), p.631-639

Alparone, Andrea

2011

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Prediction of mutagenic activity of nitrophenanthrene and nitroanthracene isomers by simulated IR and Raman spectra

Chemosphere (Oxford), 2013-01, Vol.90 (2), p.158-163

2013

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Second harmonic generation and electro-optical Pockels effect of 1- and 3-nitro-6-azabenzo[a]pyrene N-oxide isomers: A Hartree–Fock and Coulomb-attenuating density functional theory investigation

Journal of chemical sciences (Bangalore, India), 2014-05, Vol.126 (3), p.701-710

ALPARONE, ANDREA

2014

Volltextzugriff (PDF)

Corrigendum to “Theoretical study of the electronic (hyper)polarizabilities of amino acids in gaseous and aqueous phases” [Comput. Theor. Chem. 976 (2011) 188–190]

Computational and theoretical chemistry, 2012, Vol.980, p.144-144

Alparone, Andrea

2012

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Structural, torsional, vibrational and response electric properties of 2,2′-bitellurophene rotamers. An ab initio and density functional theory investigation

Structural chemistry, 2014-06, Vol.25 (3), p.959-968

Alparone, Andrea

2014

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Ionization energy and electron affinity of oligoglycines: a CAM-B3LYP density functional theory study

Monatshefte für Chemie, 2012-03, Vol.143 (3), p.513-517

Alparone, Andrea

2012

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The PAH and Nitro-PAH Concentration Profiles in Size-Segregated Urban Particulate Matter and Soil in Traffic-Related Sites in Catania, Italy

Polycyclic aromatic compounds, 2012-08, Vol.32 (4), p.439-456

2012

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Density functional theory Raman spectra of cyclic selenium clusters Sen (n=5–12)

Computational and theoretical chemistry, 2012-05, Vol.988, p.81-85

Alparone, Andrea

2012

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Linear and nonlinear optical properties of nucleic acid bases

Static and Dynamic Electronic (Hyper)polarizabilities of Dimethylnaphthalene Isomers: Characterization of Spatial Contributions by Density Analysis

Solvation Effects on the Static and Dynamic First-Order Electronic and Vibrational Hyperpolarizabilities of Uracil: A Polarized Continuum Model Investigation

Second Harmonic Generation, Electrooptical Pockels Effect, and Static First-Order Hyperpolarizabilities of 2,2'-Bithiophene Conformers: An HF, MP2, and DFT Theoretical Investigation

Response electric properties of α-helix polyglycines: A CAM-B3LYP DFT investigation

Comparative study of CCSD(T) and DFT methods: Electronic (hyper)polarizabilities of glycine

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

Evolution of Electric Dipole (Hyper)polarizabilities of β‑Strand Polyglycine Single Chains: An ab Initio and DFT Theoretical Study

Dipole (hyper)polarizabilities of fluorinated benzenes: An ab initio investigation

Structural, energetic and response electric properties of cyclic selenium clusters: an ab initio and density functional theory study

Theoretical study on the static and dynamic first-order hyperpolarisabilities of adenine tautomers

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

The effect of secondary structures on the NLO properties of single chain oligopeptides: a comparison between -strand and -helix polyglycinesElectronic supplementary information (ESI) available: Calculated electronic absorption spectra of the H2N(CH2CONH)3CH2COOH -strand. See DOI: 10.1039/c3cp51496j

Theoretical Investigation of the (Hyper)polarizabilities of Pyrrole Homologues C4H4XH (X = N, P, As, Sb, Bi). A Coupled-Cluster and Density Functional Theory Study

Nonlinear optical properties of fluorobenzenes: A Time-Dependent Hartree–Fock study

Theoretical study of the electronic (hyper)polarizabilities of amino acids in gaseous and aqueous phases

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

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

Prediction of mutagenic activity of nitrophenanthrene and nitroanthracene isomers by simulated IR and Raman spectra

Second harmonic generation and electro-optical Pockels effect of 1- and 3-nitro-6-azabenzo[a]pyrene N-oxide isomers: A Hartree–Fock and Coulomb-attenuating density functional theory investigation

Corrigendum to “Theoretical study of the electronic (hyper)polarizabilities of amino acids in gaseous and aqueous phases” [Comput. Theor. Chem. 976 (2011) 188–190]

Structural, torsional, vibrational and response electric properties of 2,2′-bitellurophene rotamers. An ab initio and density functional theory investigation

Ionization energy and electron affinity of oligoglycines: a CAM-B3LYP density functional theory study

The PAH and Nitro-PAH Concentration Profiles in Size-Segregated Urban Particulate Matter and Soil in Traffic-Related Sites in Catania, Italy

Density functional theory Raman spectra of cyclic selenium clusters Sen (n=5–12)

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