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FABRIZIO SANTORO
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- 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)
- 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)
- 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) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- 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) (Prodotto della ricerca)
- Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach (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)
- Harmonic Models in Cartesian and Internal Coordinates to Simulate the Absorption Spectra of Carotenoids at Finite Temperatures (Articolo in rivista) (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)) (Prodotto della ricerca)
- General approach to compute vibrationally resolved one-photon electronic spectra (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Differences in Two-photon and One-photon Absorption Profiles induced by Vibronic Coupling. The case of dioxaborine heterocyclic dye. (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)
- Dynamics of the photodeactivation process in DNA nucleobases (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- Vibrational Strucutre of one- and two-photon electronic spectra of large semirigid molecules (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- A hierarchy of models to describe vibrational effects in optical spectra of large molecules (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- Enantiomerically Pure Alleno-acetylenic Macrocycles: Synthesis, Solid State Structures, Chiroptical Properties, and Electron Localization Function Analysis (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Computational approach to the study of the lineshape of absorption and electronic circular dichroism spectra (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)
- The absorption spectra of TA DNA unravelled by quantum mechanical calculations in solution on the (dT)2(dA)2 tetramer (Articolo in rivista) (Prodotto della ricerca)
- 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)
- Vibronically resolved electronic circular dichroism spectra of R-(+)-3-methyl-cyclopentanone: A theoretical study (Articolo in rivista) (Prodotto della ricerca)
- Two-Photon Absorption Circular-Linear Dichroism on Axial Enantiomers (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Two-Photon Absorption Circular Dichroism: A new twist of nonlinear spectroscopy (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)
- 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)
- Amplification of Chirality in Monodisperse, Enantiopure Alleno-Acetylenic Oligomers (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)
- 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)
- Three-Dimensional Diabatic Models for the pipi*/npi* Excited-State Decay of Uracil Derivatives in Solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Fully integrated approach to compute vibrationally resolved optical spectra: from small molecules to macrosystems (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Vibronically-induced chirality change in molecules revealed by electronic circular dichroism spectroscopy (Articolo in rivista) (Prodotto della ricerca)
- In vivo absorption spectra of the two stable states of the Euglena photoreceptor photocycle, P. Gualtieri (Articolo in rivista) (Prodotto della ricerca)
- Chemical Selectivity through Control of ExcitedState Dynamics (Articolo in rivista) (Prodotto della ricerca)
- Can TD-DFT calculations accurately describe the excited states of stacked nucleobases?: The cytosine dimer as a test case (Articolo in rivista) (Prodotto della ricerca)
- 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)
- 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)
- 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)
- An Artificial Molecular Switch that Mimics the Visual Pigment and Completes its Photocycle in Picoseconds (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra (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)
- VIBRATIONALLY RESOLVED LINEAR AND NONLINEAR ELECTRONIC CIRCULAR DICHROISM SPECTRA (Comunicazione a convegno) (Prodotto della ricerca)
- Intermolecular Exciton Coupling and Vibronic Effects in Solid-State Circular Dichroism: a Case Study (Articolo in rivista) (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)
- UV-vis spectra of p-benzosemiquinone radical anion in solution by a TD-DFT/PCM approach (Articolo in rivista) (Prodotto della ricerca)
- Quantum dynamics of ultrafast photoinduced processes in biological molecules (Comunicazione a convegno) (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)
- 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)
- 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)
- Analysis of the Electronic Circular Dichroism Spectrum of (-)-[9](2,5)Pyridinophane (Articolo in rivista) (Prodotto della ricerca)
- Electronic Circular Dichroism in Exciton-Coupled Dimers: Vibronic Spectra from a General All-Coordinates Quantum-Dynamical Approach (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)
- 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 photoelectron spectroscopy of trans-stilbene above the reaction barrier (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 Tiny Excited State Barrier Can Induce a Multiexponential Decay of the Retinal Chromophore: A Quantum Dynamics Investigation (Articolo in rivista) (Prodotto della ricerca)
- First Principles Studies of the Vibrationally Resolved Magnetic Circular Dichroism Spectra of Biphenylene (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Complex excited dynamics around a plateau on a retinal-like potential surface: chaos, multi-exponential decays and quantum/classical differences (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- The lineshape of the electronic spectrum of the green fluorescent protein chromophore, Part II: Solution phase (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)
- 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)
- 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)
- Theory for vibrationally resolved two-photon circular dichroism spectra. Application to (R)-(+)-3-methylcyclopentanone (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Tracking the Excited State Time Evolution of the Visual Pigment with Multiconfigurational Quantum Chemistry (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Chemisorption of silyl radicals onto Pd(100) surface: a computational DFT study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Vibrationally resolved circular dichroism spectra of a molecule with isotopically engendered chirality (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- 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)
- 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) (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)
- 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)
- Trajectory-Surface-Hopping Study of the Renner-Teller Effect in the N(2D) +H2 Reaction (Articolo in rivista) (Prodotto della ricerca)
- Robust control by a multicolor weak laser pulse of the fluorescence of NO2 from the X2A'/A2A' conical intersection (Articolo in rivista) (Prodotto della ricerca)
- Barrierless photoisomerisation of the ''simplest cyanine'': Joining computational and femtosecond optical spectroscopies to trace the full reaction path (Articolo in rivista) (Prodotto della ricerca)
- Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case (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)
- Hierarchical transformation of Hamiltonians with linear and quadratic couplings for nonadiabatic quantum dynamics: Application to the pipi*/npi* internal conversion in thymine (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) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- 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)
- 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) (Prodotto della ricerca)
- Optical properties of diarylethenes with td-DFT: 0-0 energies, fluorescence, stokes shifts, and vibronic shapes (Articolo in rivista) (Prodotto della ricerca)
- The lineshape of the electronic spectrum of the green fluorescent protein chromophore, Parti: Gas phase (Articolo in rivista) (Prodotto della ricerca)
- Monomeric and collective deactivation mechanisms in photoexcited DNA investigated by a quantum dynamical approach (Abstract/Comunicazione in atti di convegno) (Prodotto della ricerca)
- 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)
- 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)
- I progetti di Modeling nel Dipartimento Materiali e Dispositivi (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 ultrafast photoinduced processes in biological molecules. The cases of Uracil and Retinal (Comunicazione a convegno) (Prodotto della ricerca)
- Computational Vibrationally-Resolved Optical Spectra, (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 dynamical approaches to the study of the of monomeric and collective deactivation mechanisms of photoexcited DNA (Comunicazione a convegno) (Prodotto della ricerca)
- Nonadiabatic decay of photoexcited DNA. A quantum dynamical study of single nucleobases and oligomers (Comunicazione a convegno) (Prodotto della ricerca)
- A time-independent approach to the computation of vibrationally-resolved electronic spectra (Comunicazione a convegno) (Prodotto della ricerca)
- A 3D Model for Isomerization of a molecular switch mimicking retinal (Comunicazione a convegno) (Prodotto della ricerca)
- Time-dependent and time-independent approaches to the computation of vibrationally resolved electronic spectra (Comunicazione a convegno) (Prodotto della ricerca)
- Quantum dynamics of the photodeactivation mechanisms in DNA single nucleobases and oligomers (Comunicazione a convegno) (Prodotto della ricerca)
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- Ab initio calculations of absorption spectra of large molecules in solution: coumarin C153 (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)
- 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 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)
- Computing the inhomogeneous broadening of electronic transitions in solution: a first-principle quantum mechanical approach (Articolo in rivista) (Prodotto della ricerca)
- 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)
- Trajectory-Surface-Hopping Study of the Renner-Teller Effect in the N(2D) +H2 Reaction (Articolo in rivista) (Prodotto della ricerca)
- Robust control by a multicolor weak laser pulse of the fluorescence of NO2 from the X2A'/A2A' conical intersection (Articolo in rivista) (Prodotto della ricerca)
- 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)
- Chemisorption of silyl radicals onto Pd(100) surface: a computational DFT study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Tracking the Excited State Time Evolution of the Visual Pigment with Multiconfigurational Quantum Chemistry (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)
- Vibronically-induced chirality change in molecules revealed by electronic circular dichroism spectroscopy (Articolo in rivista) (Prodotto della ricerca)
- In vivo absorption spectra of the two stable states of the Euglena photoreceptor photocycle, P. Gualtieri (Articolo in rivista) (Prodotto della ricerca)
- Can TD-DFT calculations accurately describe the excited states of stacked nucleobases?: The cytosine dimer as a test case (Articolo in rivista) (Prodotto della ricerca)
- Two-Photon Absorption Circular-Linear Dichroism on Axial Enantiomers (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Two-Photon Absorption Circular Dichroism: A new twist of nonlinear spectroscopy (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Enantiomerically Pure Alleno-acetylenic Macrocycles: Synthesis, Solid State Structures, Chiroptical Properties, and Electron Localization Function Analysis (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Computational approach to the study of the lineshape of absorption and electronic circular dichroism spectra (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Theory for vibrationally resolved two-photon circular dichroism spectra. Application to (R)-(+)-3-methylcyclopentanone (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- 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)
- Femtosecond photoelectron spectroscopy of trans-stilbene above the reaction barrier (Articolo in rivista) (Prodotto della ricerca)
- A Tiny Excited State Barrier Can Induce a Multiexponential Decay of the Retinal Chromophore: A Quantum Dynamics Investigation (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)
- Vibronically resolved electronic circular dichroism spectra of R-(+)-3-methyl-cyclopentanone: A theoretical study (Articolo in rivista) (Prodotto della ricerca)
- The absorption spectra of TA DNA unravelled by quantum mechanical calculations in solution on the (dT)2(dA)2 tetramer (Articolo in rivista) (Prodotto della ricerca)
- General approach to compute vibrationally resolved one-photon electronic spectra (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)
- Complex excited dynamics around a plateau on a retinal-like potential surface: chaos, multi-exponential decays and quantum/classical differences (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)
- Chemical Selectivity through Control of ExcitedState Dynamics (Articolo in rivista) (Prodotto della ricerca)
- An Artificial Molecular Switch that Mimics the Visual Pigment and Completes its Photocycle in Picoseconds (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)
- Three-Dimensional Diabatic Models for the pipi*/npi* Excited-State Decay of Uracil Derivatives in Solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Fully integrated approach to compute vibrationally resolved optical spectra: from small molecules to macrosystems (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Amplification of Chirality in Monodisperse, Enantiopure Alleno-Acetylenic Oligomers (Articolo in rivista) (Prodotto della ricerca)
- 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)
- Differences in Two-photon and One-photon Absorption Profiles induced by Vibronic Coupling. The case of dioxaborine heterocyclic dye. (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) (Prodotto della ricerca)
- Quantum dynamical approaches to the study of the of monomeric and collective deactivation mechanisms of photoexcited DNA (Comunicazione a convegno) (Prodotto della ricerca)
- Nonadiabatic decay of photoexcited DNA. A quantum dynamical study of single nucleobases and oligomers (Comunicazione a convegno) (Prodotto della ricerca)
- Time-dependent and time-independent approaches to the computation of vibrationally resolved electronic spectra (Comunicazione a convegno) (Prodotto della ricerca)
- Quantum dynamics of the photodeactivation mechanisms in DNA single nucleobases and oligomers (Comunicazione a convegno) (Prodotto della ricerca)
- A time-independent approach to the computation of vibrationally-resolved electronic spectra (Comunicazione a convegno) (Prodotto della ricerca)
- A 3D Model for Isomerization of a molecular switch mimicking retinal (Comunicazione a convegno) (Prodotto della ricerca)
- Quantum dynamics of ultrafast photoinduced processes in biological molecules. The cases of Uracil and Retinal (Comunicazione a convegno) (Prodotto della ricerca)
- Computational Vibrationally-Resolved Optical Spectra, (Comunicazione a convegno) (Prodotto della ricerca)
- I progetti di Modeling nel Dipartimento Materiali e Dispositivi (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)
- 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) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- VIBRATIONALLY RESOLVED LINEAR AND NONLINEAR ELECTRONIC CIRCULAR DICHROISM SPECTRA (Comunicazione a 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)
- 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) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1302)
- Monomeric and collective deactivation mechanisms in photoexcited DNA investigated by a quantum dynamical approach (Abstract/Comunicazione in atti di convegno) (Prodotto della ricerca)
- Vibrational Strucutre of one- and two-photon electronic spectra of large semirigid molecules (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- A hierarchy of models to describe vibrational effects in optical spectra of large molecules (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)
- 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)) (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)
- 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)
- Vibrationally resolved circular dichroism spectra of a molecule with isotopically engendered chirality (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)
- Hierarchical transformation of Hamiltonians with linear and quadratic couplings for nonadiabatic quantum dynamics: Application to the pipi*/npi* internal conversion in thymine (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)
- Integrated computational approaches for spectroscopic studies of molecular systems in the gas phase and in solution: pyrimidine as a test case (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)
- Time-dependent and time-independent approaches for the computation of absorption spectra of Uracil derivatives in solution (Articolo in rivista) (Prodotto della ricerca)
- Comparison of vertical and adiabatic harmonic approaches for the calculation of the vibrational structure of electronic spectra (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)
- Intermolecular Exciton Coupling and Vibronic Effects in Solid-State Circular Dichroism: a Case Study (Articolo in rivista) (Prodotto della ricerca)
- Analysis of the Electronic Circular Dichroism Spectrum of (-)-[9](2,5)Pyridinophane (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) (Prodotto della ricerca)
- 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)
- Electronic Circular Dichroism in Exciton-Coupled Dimers: Vibronic Spectra from a General All-Coordinates Quantum-Dynamical Approach (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)
- First Principles Studies of the Vibrationally Resolved Magnetic Circular Dichroism Spectra of Biphenylene (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- 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) (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) (Prodotto della ricerca)
- The lineshape of the electronic spectrum of the green fluorescent protein chromophore, Parti: Gas phase (Articolo in rivista) (Prodotto della ricerca)
- 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) (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)
- 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)