http://www.cnr.it/ontology/cnr/individuo/unitaDiPersonaleInterno/MATRICOLA9191
ROBERTO IMPROTA
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- ROBERTO IMPROTA (literal)
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- Optical Properties of Guanine Nanowires: Experimental and Theoretical Study Changenet-Barret, P; Emanuele, E; Gustavsson, T (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Quantum Dynamics of ultrafast photoinduced processes in biological molecules (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Towards the understanding of the excited state dynamics of nucelic acids: Solvent and stacking effects on the photophysical behaviour of nucleobases, (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- An effective method to compute vibrationally resolved optical spectra of large molecules in solution including Duschinsky, temperature and Herzberg-Teller effects (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Quantum dynamics of ultrafast photoinduced processes in biological molecules (Comunicazione a convegno) (Prodotto della ricerca)
- Assessing solvent effects on the singlet excited state lifetime of uracil derivatives: A femtosecond fluorescence upconversion study in alcohols and D2O. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Electron transfer to flat peptides (Contributo in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1301)
- Excited state behavior of trans and cis isomers of stilbene and stiff-stilbene. A TD-DFT study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- The excited states decay of the A-T DNA: a PCM/TD-DFT study in aqueous solution of the (9-methyl-adenine)2 (1-methyl-thymine)2 stacked tetramer (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Physico-chemical effects influencing the rate of the dissociative electron transfer in polypeptide systems. (Contributo in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1301)
- Three-dimensional diabatic models for the pp * ® np * excited-state decay of uracil derivatives in solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: A PCM/TD-DFT study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- The Decay from the Dark n/pi* Excited State in Uracil: An Integrated CASPT2/CASSCF and PCM/TD-DFT Study in the Gas Phase and in Water (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Sheding Light on the nucleic acid excited states by quantum mechanical calculations (Contributo in atti di convegno) (Prodotto della ricerca)
- Excited state behavior of sizeable systems in the condensed phase: nucleic acids as a test case CHITEL 2010 (Contributo in atti di convegno) (Prodotto della ricerca)
- Quantum Mechanical Calculations Unveil the Structure and Properties of the Absorbing and Emitting Excited Electronic States of Guanine Quadruplex (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Excited state dynamics of substituted uracils in solution (Contributo in atti di convegno) (Prodotto della ricerca)
- Femtosecond fluorescence study of substituted uracils in various solvents (Contributo in atti di convegno) (Prodotto della ricerca)
- Quantum dynamical studies of biological processes (Contributo in atti di convegno) (Prodotto della ricerca)
- Towards the understanding of the excited state behavior of nucleic acids: how solvent and stacking interactions modulate the structure and the reactivity of nucleobases excited state (Contributo in atti di convegno) (Prodotto della ricerca)
- Quantum Dynamics of the Ultrafast ÀÀ*/ nÀ* Population Transfer in Uracil and 5Fluoro-Uracil in Water and Acetonitrile (Articolo in rivista) (Prodotto della ricerca)
- PCM/TD-DFT study of the two lowest excited states of uracil derivatives in solution: the effect of the functional and of the cavity model (Articolo in rivista) (Prodotto della ricerca)
- Role of side chains in collagen triple helix stabilization and partner recognition (Articolo in rivista) (Prodotto della ricerca)
- First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening (Articolo in rivista) (Prodotto della ricerca)
- Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations (Articolo in rivista) (Prodotto della ricerca)
- Quantum-classical effective-modes dynamics of the pipi*-> npi* decay in 9H-adenine. A quadratic vibronic coupling model (Articolo in rivista) (Prodotto della ricerca)
- DNA/RNA: Building Blocks of Life Under UV Irradiation (Articolo in rivista) (Prodotto della ricerca)
- The excited electronic states of adenine-guanine stacked dimers in aqueous solution: a PCM/TD-DFT study (Articolo in rivista) (Prodotto della ricerca)
- The Peculiar Spectral Properties of Amino-Substituted Uracils: A Combined Theoretical and Experimental Study (Articolo in rivista) (Prodotto della ricerca)
- Femtosecond fluorescence studies of DNA/RNA constituents (Articolo in rivista) (Prodotto della ricerca)
- The interplay between ??*/n?* excited states in gas-phase thymine: a quantum dynamical study (Articolo in rivista) (Prodotto della ricerca)
- UV-vis spectra of p-benzosemiquinone radical anion in solution by a TD-DFT/PCM approach (Articolo in rivista) (Prodotto della ricerca)
- The excited state behavior of cytosine in the gas phase: A TD-DFT study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Can TD-DFT calculations accurately describe the excited states of stacked nucleobases?: The cytosine dimer as a test case (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Ab initio calculations of absorption spectra of large molecules in solution. The case of Coumarin C153 (Articolo in rivista) (Prodotto della ricerca)
- Quantum dynamics of the photodeactivation mechanisms in DNA single nucleobases and oligomers (Comunicazione a convegno) (Prodotto della ricerca)
- Quantum dynamics of the photodeactivation processes in DNA nucleobases. The pipi*/npi* decay in uracil (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Quantum dynamics of ultrafast photoinduced processes in biological molecules (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Efficient UV-induced charge separation and recombination in an 8-oxoguanine-containing dinucleotide (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- A theoretical study on the factors influencing cyanine photoisomerization: the case of thiacyanine in gas phase and in methanol (Articolo in rivista) (Prodotto della ricerca)
- Femtosecond study on the isomerization dynamics of NK88: I. Excited-state dynamics (Articolo in rivista) (Prodotto della ricerca)
- Conformational behavior and magnetic properties of a nitroxide amino acid derivative in vacuo and in aqueous solution (Articolo in rivista) (Prodotto della ricerca)
- Time-dependent and time-independent approaches for the computation of absorption spectra of Uracil derivatives in solution (Articolo in rivista) (Prodotto della ricerca)
- Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- A contribution to the solvation free energy in isotropic and anisotropic polarizable continuum model. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- An integrated structural and computational study of the thermostability of two thioredoxin mutants from Alicyclobacillus acidocaldarius (Articolo in rivista) (Prodotto della ricerca)
- On the controversial nature of the 11Bu and 21Bu states of trans-stilbene: the n-electron valence state perturbation theory approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Vibrationally Resolved Absorption and Emission Spectra of Dithiophene in the Gas Phase and in Solution by First-Principle Quantum Mechanical Calculations (Articolo in rivista) (Prodotto della ricerca)
- Singlet Excited state behavior of uracil and thymine in aqueous solution: a combined experimental and computational study of 11 uracil derivatives (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- The excited states of adenine-guanine stacked dimers in aqueous solution: a PCM/TD-DFT study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Computational photochemistry in 'realistic' conditions: how vibrations, solvent, and stacking interactions modulate the structure and the properties of large size molecules in their excited states (Contributo in atti di convegno) (Prodotto della ricerca)
- Accurate Steady-State and Zero-Time Fluorescence Spectra of Large Molecules in Solution by a First-Principle Computational Method (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Excited state properties of sizable molecules in solution: from structure to reactivity (Articolo in rivista) (Prodotto della ricerca)
- Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (Articolo in rivista) (Prodotto della ricerca)
- Quantum mechanical computations and spectroscopy: from small rigid molecules in the gas phase to large flexible molecules in solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? (Articolo in rivista) (Prodotto della ricerca)
- The excited states of pi-stacked 9-methyl adenine oligomers: a TD-DFT study in aqueous solution (Articolo in rivista) (Prodotto della ricerca)
- Contribution of dipole-dipole interactions to the stability of collagen triple helix (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Ultrafast excited state decay via Conical Intersection: some theoretical remarks SLIC (Contributo in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1301)
- A detailed picture of stereoelectronic effects associated with peptide group distortions in peptides and proteins (Contributo in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1301)
- On the controversial nature of the 1 1B(u) and 2 1B(u) states of trans-stilbene: the n-electron valence state perturbation theory approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Model for the Quantum Dynamical Study of the Competition between Bright and Charge-Transfer Excited States in Single-Strand Polynucleotides: the Adenine Dimer Case (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Photoinduced Dynamics of Guanosine Monophosphate in Water from Broad-Band Transient Absorption Spectroscopy and Quantum-Chemical Calculations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- 'Tackling the excited state of nucleobases by first principle calculations in solution (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- The Behaviour of the DNA Excited States: from the Isolated Nucleobases to the Double Strand (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- Environmental effects on the excited state dynamics of DNA constituents: a quantum mechanical approach. International (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Barrierless photoisomerisation of the ''simplest cyanine'': Joining computational and femtosecond optical spectroscopies to trace the full reaction path (Articolo in rivista) (Prodotto della ricerca)
- The interplay between neutral exciton and charge transfer states in single-strand polyadenine: a quantum dynamical investigation. (Articolo in rivista) (Prodotto della ricerca)
- Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (Articolo in rivista) (Prodotto della ricerca)
- Interplay between \"neutral\" and \"charge-transfer\"excimers rules the excited state decay in adenine-rich polynucleotides (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Peptide bond distortions from planarity: new insights from quantum mechanical calculations and peptide/protein crystalstructures (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Femtosecond study on the isomerization dynamics of NK88: I. Ground state dynamics after photoexcitation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Femtosecond studies of monomeric nucleic acid bases XXIII IUPAC Symposium on Photochemistry (Contributo in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1301)
- Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution (Articolo in rivista) (Prodotto della ricerca)
- Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals. (Articolo in rivista) (Prodotto della ricerca)
- Solvent effect on the singlet excited state lifetimes of nucleic acid bases: a computational study of 5-fluorouracil and uracil in acetonitrile and water (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- A Parameter Free Quantum Mechanical Approach to the Calculation of Electron Transfer Rates for Large Systems in Solution (Articolo in rivista) (Prodotto della ricerca)
- UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach (Articolo in rivista) (Prodotto della ricerca)
- Solvent effects on the steady-state absorption and fluorescence spectra of uracil, thymine and 5-fluorouracil. (Articolo in rivista) (Prodotto della ricerca)
- Solvent Effect on the Singlet Excited State Dynamics of 5-Fluorouracil in Acetonitrile as Compared to Water (Articolo in rivista) (Prodotto della ricerca)
- A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (Articolo in rivista) (Prodotto della ricerca)
- Femtosecond study on the isomerization dynamics of NK88: II. Excited state dynamics (Articolo in rivista) (Prodotto della ricerca)
- Dissociative Electron Transfer in Donor-Peptide-Acceptor Systems: Results for Kinetic Parameters from a Density Functional/Polarizable Continuum Model (Articolo in rivista) (Prodotto della ricerca)
- Effect of C5-Methylation of Cytosine on the Photoreactivity of DNA: A Joint Experimental and Computational Study of TCG Trinucleotides (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Computation of protein pK's by an integrated DFT/PCM approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Assessing the acid-base and conformational properties of histidine residues in human prion protein(125-228) by means of pK_a calculations and molecular dynamics simulations. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- A generalized polarizable continuum model for the study of heterogeneous dielectric environments (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Understanding Electron Transfer across Negatively-Charged Aib Oligopeptides. (Articolo in rivista) (Prodotto della ricerca)
- Excited state proton transfer is not involved in the ultrafast deactivation of Guanine-Cytosine pair in solution (Articolo in rivista) (Prodotto della ricerca)
- Accurate computation of fluorescence spectra in solution: A time-dependent DFT study on the excited states of some uracil derivatives in water and acetonitrile solution (Contributo in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1301)
- The excited state behavior of DNA components: from the insulated nucleobases to the double strand (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- Computing the inhomogeneousbroadening of electronic transitions in solution: a first-principle quantummechanical approach (Articolo in rivista) (Prodotto della ricerca)
- Singlet excited state dynamics of uracil and thymine derivatives. A femtosecond fluorescence upconversion study in acetonitrile (Articolo in rivista) (Prodotto della ricerca)
- Fluorimetric investigation and Molecular Dynamics simulation on interactions between Prion Protein Helix 2 and Tetracycline (Contributo in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1301)
- Electron Transfer To Flat Peptides (Contributo in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1301)
- Effect of amino substitution on the excited state dynamics of uracil. (Articolo in rivista) (Prodotto della ricerca)
- Fluorimetric investigation and molecular dynamics simulation on interaction between prion protein helix: And tetracycline (Contributo in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1301)
- Absorption spectrum of A-T DNA unraveled by quantum mechanical calculations in solution on the (dA)2×(dT)2 tetramer. (Articolo in rivista) (Prodotto della ricerca)
- Ab initio calculations of absorption spectra of large molecules in solution: coumarin C153 (Articolo in rivista) (Prodotto della ricerca)
- The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: a comparative study by Time-Dependent DFT calculations (Articolo in rivista) (Prodotto della ricerca)
- Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach (Articolo in rivista) (Prodotto della ricerca)
- combined femtosecond fluorescence and TD-DFT study of uracil derivatives in aqueous solution Femtochemistry VII Fundamental Ultrafast Processes (Contributo in volume (capitolo o saggio)) (Prodotto della ricerca)
- Dynamics of the photodeactivation process in DNA nucleobases (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- Correlations between Peptide Geometry and Conformation Revealed by Quantum-Mechanics Calculations and Statistical Analyses of Structural Databases (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Unveiling the structural bases of collagen stability: computational approaches (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Understanding how solvent and stacking interactions modulate the excited state behaviour of nucleic acid bases (Contributo in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1301)
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- Autore CNR
- Accurate computation of fluorescence spectra in solution: A time-dependent DFT study on the excited states of some uracil derivatives in water and acetonitrile solution (Contributo in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1301)
- Electron Transfer To Flat Peptides (Contributo in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1301)
- Fluorimetric investigation and molecular dynamics simulation on interaction between prion protein helix: And tetracycline (Contributo in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1301)
- Fluorimetric investigation and Molecular Dynamics simulation on interactions between Prion Protein Helix 2 and Tetracycline (Contributo in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1301)
- Towards the understanding of the excited state behavior of nucleic acids: how solvent and stacking interactions modulate the structure and the reactivity of nucleobases excited state (Contributo in atti di convegno) (Prodotto della ricerca)
- Femtosecond fluorescence study of substituted uracils in various solvents (Contributo in atti di convegno) (Prodotto della ricerca)
- Quantum dynamical studies of biological processes (Contributo in atti di convegno) (Prodotto della ricerca)
- Excited state dynamics of substituted uracils in solution (Contributo in atti di convegno) (Prodotto della ricerca)
- Excited state behavior of sizeable systems in the condensed phase: nucleic acids as a test case CHITEL 2010 (Contributo in atti di convegno) (Prodotto della ricerca)
- Sheding Light on the nucleic acid excited states by quantum mechanical calculations (Contributo in atti di convegno) (Prodotto della ricerca)
- Physico-chemical effects influencing the rate of the dissociative electron transfer in polypeptide systems. (Contributo in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1301)
- Electron transfer to flat peptides (Contributo in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1301)
- Understanding how solvent and stacking interactions modulate the excited state behaviour of nucleic acid bases (Contributo in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1301)
- Femtosecond studies of monomeric nucleic acid bases XXIII IUPAC Symposium on Photochemistry (Contributo in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1301)
- Computation of protein pK's by an integrated DFT/PCM approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Understanding Electron Transfer across Negatively-Charged Aib Oligopeptides. (Articolo in rivista) (Prodotto della ricerca)
- A Parameter Free Quantum Mechanical Approach to the Calculation of Electron Transfer Rates for Large Systems in Solution (Articolo in rivista) (Prodotto della ricerca)
- Dissociative Electron Transfer in Donor-Peptide-Acceptor Systems: Results for Kinetic Parameters from a Density Functional/Polarizable Continuum Model (Articolo in rivista) (Prodotto della ricerca)
- Femtosecond study on the isomerization dynamics of NK88: II. Excited state dynamics (Articolo in rivista) (Prodotto della ricerca)
- Solvent Effect on the Singlet Excited State Dynamics of 5-Fluorouracil in Acetonitrile as Compared to Water (Articolo in rivista) (Prodotto della ricerca)
- A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (Articolo in rivista) (Prodotto della ricerca)
- Singlet excited state dynamics of uracil and thymine derivatives. A femtosecond fluorescence upconversion study in acetonitrile (Articolo in rivista) (Prodotto della ricerca)
- Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach (Articolo in rivista) (Prodotto della ricerca)
- Ab initio calculations of absorption spectra of large molecules in solution: coumarin C153 (Articolo in rivista) (Prodotto della ricerca)
- Assessing solvent effects on the singlet excited state lifetime of uracil derivatives: A femtosecond fluorescence upconversion study in alcohols and D2O. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- The Decay from the Dark n/pi* Excited State in Uracil: An Integrated CASPT2/CASSCF and PCM/TD-DFT Study in the Gas Phase and in Water (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Role of side chains in collagen triple helix stabilization and partner recognition (Articolo in rivista) (Prodotto della ricerca)
- Quantum Dynamics of the Ultrafast ÀÀ*/ nÀ* Population Transfer in Uracil and 5Fluoro-Uracil in Water and Acetonitrile (Articolo in rivista) (Prodotto della ricerca)
- PCM/TD-DFT study of the two lowest excited states of uracil derivatives in solution: the effect of the functional and of the cavity model (Articolo in rivista) (Prodotto della ricerca)
- The Peculiar Spectral Properties of Amino-Substituted Uracils: A Combined Theoretical and Experimental Study (Articolo in rivista) (Prodotto della ricerca)
- DNA/RNA: Building Blocks of Life Under UV Irradiation (Articolo in rivista) (Prodotto della ricerca)
- The excited electronic states of adenine-guanine stacked dimers in aqueous solution: a PCM/TD-DFT study (Articolo in rivista) (Prodotto della ricerca)
- Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals. (Articolo in rivista) (Prodotto della ricerca)
- Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution (Articolo in rivista) (Prodotto della ricerca)
- A generalized polarizable continuum model for the study of heterogeneous dielectric environments (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Assessing the acid-base and conformational properties of histidine residues in human prion protein(125-228) by means of pK_a calculations and molecular dynamics simulations. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Solvent effects on the steady-state absorption and fluorescence spectra of uracil, thymine and 5-fluorouracil. (Articolo in rivista) (Prodotto della ricerca)
- UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach (Articolo in rivista) (Prodotto della ricerca)
- The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: a comparative study by Time-Dependent DFT calculations (Articolo in rivista) (Prodotto della ricerca)
- Effect of amino substitution on the excited state dynamics of uracil. (Articolo in rivista) (Prodotto della ricerca)
- Absorption spectrum of A-T DNA unraveled by quantum mechanical calculations in solution on the (dA)2×(dT)2 tetramer. (Articolo in rivista) (Prodotto della ricerca)
- Three-dimensional diabatic models for the pp * ® np * excited-state decay of uracil derivatives in solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: A PCM/TD-DFT study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- The excited states decay of the A-T DNA: a PCM/TD-DFT study in aqueous solution of the (9-methyl-adenine)2 (1-methyl-thymine)2 stacked tetramer (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Optical Properties of Guanine Nanowires: Experimental and Theoretical Study Changenet-Barret, P; Emanuele, E; Gustavsson, T (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Conformational behavior and magnetic properties of a nitroxide amino acid derivative in vacuo and in aqueous solution (Articolo in rivista) (Prodotto della ricerca)
- An integrated structural and computational study of the thermostability of two thioredoxin mutants from Alicyclobacillus acidocaldarius (Articolo in rivista) (Prodotto della ricerca)
- A contribution to the solvation free energy in isotropic and anisotropic polarizable continuum model. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Singlet Excited state behavior of uracil and thymine in aqueous solution: a combined experimental and computational study of 11 uracil derivatives (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Contribution of dipole-dipole interactions to the stability of collagen triple helix (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? (Articolo in rivista) (Prodotto della ricerca)
- The excited states of pi-stacked 9-methyl adenine oligomers: a TD-DFT study in aqueous solution (Articolo in rivista) (Prodotto della ricerca)
- On the controversial nature of the 1 1B(u) and 2 1B(u) states of trans-stilbene: the n-electron valence state perturbation theory approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Model for the Quantum Dynamical Study of the Competition between Bright and Charge-Transfer Excited States in Single-Strand Polynucleotides: the Adenine Dimer Case (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Photoinduced Dynamics of Guanosine Monophosphate in Water from Broad-Band Transient Absorption Spectroscopy and Quantum-Chemical Calculations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Excited state behavior of trans and cis isomers of stilbene and stiff-stilbene. A TD-DFT study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- UV-vis spectra of p-benzosemiquinone radical anion in solution by a TD-DFT/PCM approach (Articolo in rivista) (Prodotto della ricerca)
- Femtosecond study on the isomerization dynamics of NK88: I. Excited-state dynamics (Articolo in rivista) (Prodotto della ricerca)
- A theoretical study on the factors influencing cyanine photoisomerization: the case of thiacyanine in gas phase and in methanol (Articolo in rivista) (Prodotto della ricerca)
- Ab initio calculations of absorption spectra of large molecules in solution. The case of Coumarin C153 (Articolo in rivista) (Prodotto della ricerca)
- Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Accurate Steady-State and Zero-Time Fluorescence Spectra of Large Molecules in Solution by a First-Principle Computational Method (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Quantum Dynamics of ultrafast photoinduced processes in biological molecules (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Towards the understanding of the excited state dynamics of nucelic acids: Solvent and stacking effects on the photophysical behaviour of nucleobases, (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Can TD-DFT calculations accurately describe the excited states of stacked nucleobases?: The cytosine dimer as a test case (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- On the controversial nature of the 11Bu and 21Bu states of trans-stilbene: the n-electron valence state perturbation theory approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- The excited states of adenine-guanine stacked dimers in aqueous solution: a PCM/TD-DFT study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Computational photochemistry in 'realistic' conditions: how vibrations, solvent, and stacking interactions modulate the structure and the properties of large size molecules in their excited states (Contributo in atti di convegno) (Prodotto della ricerca)
- Ultrafast excited state decay via Conical Intersection: some theoretical remarks SLIC (Contributo in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1301)
- A detailed picture of stereoelectronic effects associated with peptide group distortions in peptides and proteins (Contributo in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1301)
- Environmental effects on the excited state dynamics of DNA constituents: a quantum mechanical approach. International (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Quantum dynamics of the photodeactivation mechanisms in DNA single nucleobases and oligomers (Comunicazione a convegno) (Prodotto della ricerca)
- Quantum dynamics of ultrafast photoinduced processes in biological molecules (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Quantum dynamics of the photodeactivation processes in DNA nucleobases. The pipi*/npi* decay in uracil (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- The excited state behavior of DNA components: from the insulated nucleobases to the double strand (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- Unveiling the structural bases of collagen stability: computational approaches (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Correlations between Peptide Geometry and Conformation Revealed by Quantum-Mechanics Calculations and Statistical Analyses of Structural Databases (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Quantum dynamics of ultrafast photoinduced processes in biological molecules (Comunicazione a convegno) (Prodotto della ricerca)
- An effective method to compute vibrationally resolved optical spectra of large molecules in solution including Duschinsky, temperature and Herzberg-Teller effects (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- 'Tackling the excited state of nucleobases by first principle calculations in solution (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- The Behaviour of the DNA Excited States: from the Isolated Nucleobases to the Double Strand (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- Dynamics of the photodeactivation process in DNA nucleobases (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- combined femtosecond fluorescence and TD-DFT study of uracil derivatives in aqueous solution Femtochemistry VII Fundamental Ultrafast Processes (Contributo in volume (capitolo o saggio)) (Prodotto della ricerca)
- Quantum mechanical computations and spectroscopy: from small rigid molecules in the gas phase to large flexible molecules in solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (Articolo in rivista) (Prodotto della ricerca)
- Excited state properties of sizable molecules in solution: from structure to reactivity (Articolo in rivista) (Prodotto della ricerca)
- Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Femtosecond study on the isomerization dynamics of NK88: I. Ground state dynamics after photoexcitation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Solvent effect on the singlet excited state lifetimes of nucleic acid bases: a computational study of 5-fluorouracil and uracil in acetonitrile and water (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Barrierless photoisomerisation of the ''simplest cyanine'': Joining computational and femtosecond optical spectroscopies to trace the full reaction path (Articolo in rivista) (Prodotto della ricerca)
- Time-dependent and time-independent approaches for the computation of absorption spectra of Uracil derivatives in solution (Articolo in rivista) (Prodotto della ricerca)
- Vibrationally Resolved Absorption and Emission Spectra of Dithiophene in the Gas Phase and in Solution by First-Principle Quantum Mechanical Calculations (Articolo in rivista) (Prodotto della ricerca)
- The interplay between ??*/n?* excited states in gas-phase thymine: a quantum dynamical study (Articolo in rivista) (Prodotto della ricerca)
- Femtosecond fluorescence studies of DNA/RNA constituents (Articolo in rivista) (Prodotto della ricerca)
- Excited state proton transfer is not involved in the ultrafast deactivation of Guanine-Cytosine pair in solution (Articolo in rivista) (Prodotto della ricerca)
- Computing the inhomogeneousbroadening of electronic transitions in solution: a first-principle quantummechanical approach (Articolo in rivista) (Prodotto della ricerca)
- Quantum-classical effective-modes dynamics of the pipi*-> npi* decay in 9H-adenine. A quadratic vibronic coupling model (Articolo in rivista) (Prodotto della ricerca)
- Peptide bond distortions from planarity: new insights from quantum mechanical calculations and peptide/protein crystalstructures (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Interplay between \"neutral\" and \"charge-transfer\"excimers rules the excited state decay in adenine-rich polynucleotides (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Insights for an Accurate Comparison of Computational Data to Experimental Absorption and Emission Spectra: Beyond the Vertical Transition Approximation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- The interplay between neutral exciton and charge transfer states in single-strand polyadenine: a quantum dynamical investigation. (Articolo in rivista) (Prodotto della ricerca)
- Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations (Articolo in rivista) (Prodotto della ricerca)
- First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening (Articolo in rivista) (Prodotto della ricerca)
- Quantum Mechanical Calculations Unveil the Structure and Properties of the Absorbing and Emitting Excited Electronic States of Guanine Quadruplex (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- The excited state behavior of cytosine in the gas phase: A TD-DFT study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Efficient UV-induced charge separation and recombination in an 8-oxoguanine-containing dinucleotide (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (Articolo in rivista) (Prodotto della ricerca)
- Effect of C5-Methylation of Cytosine on the Photoreactivity of DNA: A Joint Experimental and Computational Study of TCG Trinucleotides (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
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