http://www.cnr.it/ontology/cnr/individuo/modulo/ID8293
Modelli e metodi per la spettroscopia computazionale ed i fenomeni dinamici di trasporto di carica ed energia (PM.P07.014.002)
- Type
- Label
- Modelli e metodi per la spettroscopia computazionale ed i fenomeni dinamici di trasporto di carica ed energia (PM.P07.014.002) (literal)
- Prodotto
- Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect (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)
- Erratum: Harmonic models in cartesian and internal coordinates to simulate the absorption spectra of carotenoids at finite temperatures (Articolo in rivista) (Prodotto della ricerca)
- Duschinsky, Herzberg-Teller, and multiple electronic resonance interferential effects in resonance raman spectra and excitation profiles. The case of pyrene (Articolo in rivista) (Prodotto della ricerca)
- Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures (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)
- Ultrafast resonance energy transfer in the umbelliferone-alizarin bichromophore (Articolo in rivista) (Prodotto della ricerca)
- Vibronic coupling dominates the electronic circular dichroism of the benzene chromophore ¹L(b) band. (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)
- Computational challenges in simulating and analyzing experimental linear and nonlinear circular dichroism spectra. R-(+)-1,1-bi(2-naphtol) as a prototype case (Articolo in rivista) (Prodotto della ricerca)
- Interpretation of the circular dichroism signals of chiral allenophanes assisted by vibronic simulations Holistic Computational Spectroscopy: innovative concepts, modern tools, strategic vision and challenges (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Optical properties of diarylethenes with td-DFT: 0-0 energies, fluorescence, stokes shifts, and vibronic shapes (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- The lineshape of the electronic spectrum of the green fluorescent protein chromophore, Parti: Gas phase (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Combination of transient 2D-IR experiments and AB initio computations sheds light on the formation of the charge-transfer state in photoexcited carbonyl carotenoids (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Duschinsky , Herzberg-Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Pro fi les . The Case of Pyrene (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- State Coupling Induces Difference in Two-photon and One-photon Absorption Profiles of Dyes (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Structural, dynamic and photophysical properties of a fluorescent dye incorporated in an amorphous hydrophobic polymer bundle (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Computational screening of weak hydrogen bond networks: Predicting stable structures for difluoromethane oligomers (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- The ÀÀ*/nÀ* decay in photoexcited pyrimidine nucleobases. A quantum dynamical study Holistic Computational Spectroscopy: innovative concepts, modern tools, strategic vision and challenges (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Computation of the lineshape of electronic spectra in solution within polarizable continuum models: Accounting for both vibrational structure and inhomogeneous broadening (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Time-dependent approaches to the calculation of steady-state vibronic spectra. From fully quantum to classical approaches, in Computational Strategies for Spectroscopy: from Small Molecules to Nano Systems (Contributo in volume (capitolo o saggio)) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1201)
- Structure and dynamics of ferrocyanide and ferricyanide anions in water and heavy water: An insight by MD simulations and 2D IR spectroscopy (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Monomeric and collective deactivation mechanisms in photoexcited DNA investigated by a quantum dynamical approach (Abstract/Comunicazione in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1305)
- The lineshape of the electronic spectrum of the green fluorescent protein chromophore, Part II: Solution phase (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)
- Efficient time-independent method for the calculation of resonance Raman spectra in sizeable molecules including Duschinsky and Herzberg-Teller effects (Articolo in rivista) (Prodotto della ricerca)
- The interplay between pipi* and npi* lowest excited states in nonradiative decay of photoexcited thymine (Articolo in rivista) (Prodotto della ricerca)
- Differences in the lineshapes of absorption and emission electronic spectra in gas phase and in polar solution (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Time-independent approaches to simulate electronic spectra lineshapes. From small molecules to mactrosystems, in Computational Strategies for Spectroscopy: from Small Molecules to Nano Systems (Contributo in volume (capitolo o saggio)) (Prodotto della ricerca)
- The excited state behavior of cytosine in the gas phase: A TD-DFT study (Articolo in rivista) (Prodotto della ricerca)
- Codice
- Anno di chiusura previsto
- 2016-01-01T00:00:00+01:00 (literal)
- Istituto esecutore
- Abstract
- Le ricerche di questo modulo riguardano le proprietà spettroscopiche e dinamiche di stati elettronici molecolari eccitati e nanostrutture. Vengono sviluppate metodologie teorico computazionali per la simulazione e la predizione di spettri elettronici sia lineari che non lineari (multi-fotonici) con particolare riferimento alla loro struttura vibrazionale, e per lo studio dei processi dinamici innescati dall'assorbimento di luce o da campi esterni. I metodi sviluppati vengono applicati a sistemi di interesse biologico e nano-tecnologico. (literal)
- Nome
- Modelli e metodi per la spettroscopia computazionale ed i fenomeni dinamici di trasporto di carica ed energia (literal)
- Descrizione
- Modulo di
- Gestore
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- Istituto esecutore di
- Modulo
- Gestore di
- Descrizione di
- Prodotto di
- The interplay between pipi* and npi* lowest excited states in nonradiative decay of photoexcited thymine (Articolo in rivista) (Prodotto della ricerca)
- Efficient time-independent method for the calculation of resonance Raman spectra in sizeable molecules including Duschinsky and Herzberg-Teller effects (Articolo in rivista) (Prodotto della ricerca)
- Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- State Coupling Induces Difference in Two-photon and One-photon Absorption Profiles of Dyes (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Interpretation of the circular dichroism signals of chiral allenophanes assisted by vibronic simulations Holistic Computational Spectroscopy: innovative concepts, modern tools, strategic vision and challenges (Abstract/Poster in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Computation of the lineshape of electronic spectra in solution within polarizable continuum models: Accounting for both vibrational structure and inhomogeneous broadening (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Differences in the lineshapes of absorption and emission electronic spectra in gas phase and in polar solution (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- The ÀÀ*/nÀ* decay in photoexcited pyrimidine nucleobases. A quantum dynamical study Holistic Computational Spectroscopy: innovative concepts, modern tools, strategic vision and challenges (Abstract/Poster in atti di convegno) (Prodotto della ricerca)
- Monomeric and collective deactivation mechanisms in photoexcited DNA investigated by a quantum dynamical approach (Abstract/Comunicazione in atti di convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1305)
- Time-independent approaches to simulate electronic spectra lineshapes. From small molecules to mactrosystems, in Computational Strategies for Spectroscopy: from Small Molecules to Nano Systems (Contributo in volume (capitolo o saggio)) (Prodotto della ricerca)
- Time-dependent approaches to the calculation of steady-state vibronic spectra. From fully quantum to classical approaches, in Computational Strategies for Spectroscopy: from Small Molecules to Nano Systems (Contributo in volume (capitolo o saggio)) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1201)
- Computational challenges in simulating and analyzing experimental linear and nonlinear circular dichroism spectra. R-(+)-1,1-bi(2-naphtol) as a prototype case (Articolo in rivista) (Prodotto della ricerca)
- Duschinsky , Herzberg-Teller, and Multiple Electronic Resonance Interferential Effects in Resonance Raman Spectra and Excitation Pro fi les . The Case of Pyrene (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Effective time-independent studies on resonance Raman spectroscopy of trans-stilbene including the Duschinsky effect (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)
- Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures (Articolo in rivista) (Prodotto della ricerca)
- Vibronic coupling dominates the electronic circular dichroism of the benzene chromophore ¹L(b) band. (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)
- The lineshape of the electronic spectrum of the green fluorescent protein chromophore, Part II: Solution phase (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)
- The excited state behavior of cytosine in the gas phase: A TD-DFT study (Articolo in rivista) (Prodotto della ricerca)
- Structural, dynamic and photophysical properties of a fluorescent dye incorporated in an amorphous hydrophobic polymer bundle (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Computational screening of weak hydrogen bond networks: Predicting stable structures for difluoromethane oligomers (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Optical properties of diarylethenes with td-DFT: 0-0 energies, fluorescence, stokes shifts, and vibronic shapes (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- The lineshape of the electronic spectrum of the green fluorescent protein chromophore, Parti: Gas phase (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Combination of transient 2D-IR experiments and AB initio computations sheds light on the formation of the charge-transfer state in photoexcited carbonyl carotenoids (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Erratum: Harmonic models in cartesian and internal coordinates to simulate the absorption spectra of carotenoids at finite temperatures (Articolo in rivista) (Prodotto della ricerca)
- Duschinsky, Herzberg-Teller, and multiple electronic resonance interferential effects in resonance raman spectra and excitation profiles. The case of pyrene (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)
- Ultrafast resonance energy transfer in the umbelliferone-alizarin bichromophore (Articolo in rivista) (Prodotto della ricerca)
- Structure and dynamics of ferrocyanide and ferricyanide anions in water and heavy water: An insight by MD simulations and 2D IR spectroscopy (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
