http://www.cnr.it/ontology/cnr/individuo/modulo/ID8480
Costruzione di banche dati di modelling predittivo per sistemi e processi di interesse nei Beni Culturali (PM.P07.015.005)
- Type
- Label
- Costruzione di banche dati di modelling predittivo per sistemi e processi di interesse nei Beni Culturali (PM.P07.015.005) (literal)
- Prodotto
- Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Interaction of Collagen with Chlorosulphonated Paraffin Tanning Agents: Fourier Transform Infrared Spectroscopic Analysis and Molecular Dynamics Simulations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Molecular Dynamics Simulations of the Adsorption and Dynamical Behavior of Single DNA Components on TiO2 (Articolo in rivista) (Prodotto della ricerca)
- Adsorption of Collagen Nanofibrils on Rough TiO2: A Molecular Dynamics Study (Articolo in rivista) (Prodotto della ricerca)
- Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations (Articolo in rivista) (Prodotto della ricerca)
- Realistic Modeling of Fluorescent Dye-Doped Silica Nanoparticles: A Step Toward the Understanding of their Enhanced Photophysical Properties (Articolo in rivista) (Prodotto della ricerca)
- Robust and user-friendly models beyond the harmonic level of theory for vibrational spectroscopy (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets (Articolo in rivista) (Prodotto della ricerca)
- Organic Functionalization and Optimal Coverage of a Silicon(111) Surface in Solvent: A Computational Study (Articolo in rivista) (Prodotto della ricerca)
- Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach (Articolo in rivista) (Prodotto della ricerca)
- Molecular Dynamics Simulations of the Self-Assembly of Tetraphenylporphyrin-Based Monolayers and Bilayers at a Silver Interface (Articolo in rivista) (Prodotto della ricerca)
- Interactions of Nucleotide Bases with Decorated Si Surfaces from Molecular Dynamics Simulations (Articolo in rivista) (Prodotto della ricerca)
- Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Environmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: the case of alizarin and alizarin-Mg(II)/Al(III) complexes (Articolo in rivista) (Prodotto della ricerca)
- Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases (Articolo in rivista) (Prodotto della ricerca)
- A Multifrequency Virtual Spectrometer for Complex Bio-Organic Systems: Vibronic and Environmental Effects on the UV/Vis Spectrum of Chlorophyll a (Articolo in rivista) (Prodotto della ricerca)
- Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane (Articolo in rivista) (Prodotto della ricerca)
- ACCURATE SPECTROSCOPIC CHARACTERIZATION OF OXIRANE: A VALUABLE ROUTE TO ITS IDENTIFICATION IN TITAN'S ATMOSPHERE AND THE ASSIGNMENT OF UNIDENTIFIED INFRARED BANDS (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- ACCURATE SPECTROSCOPIC CHARACTERIZATION OF PROTONATED OXIRANE: A POTENTIAL PREBIOTIC SPECIES IN TITAN'S ATMOSPHERE (Articolo in rivista) (Prodotto della ricerca)
- Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model (Articolo in rivista) (Prodotto della ricerca)
- Interaction of Beta-Sheet Folds with a Gold Surface (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Complementary and partially complementary DNA duplexes tethered to a functionalized substrate: a molecular dynamics approach to biosensing (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Molecular Dynamics and Monte Carlo Simulations for the Structure of the Aqueous Trimethylammonium Chloride Solution in the 0.2-1 Molar Range (Articolo in rivista) (Prodotto della ricerca)
- An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane (Articolo in rivista) (Prodotto della ricerca)
- Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine (Articolo in rivista) (Prodotto della ricerca)
- General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects (Articolo in rivista) (Prodotto della ricerca)
- Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment (Articolo in rivista) (Prodotto della ricerca)
- A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational circular dichroism spectroscopies (Articolo in rivista) (Prodotto della ricerca)
- Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case (Articolo in rivista) (Prodotto della ricerca)
- Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Toward anharmonic computations of vibrational spectra for large molecular systems (Articolo in rivista) (Prodotto della ricerca)
- Molecular Structure and Spectroscopic Signatures of Acrolein: Theory Meets Experiment (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Synthesis and Optical Properties of Imidazole-Based Fluorophores having High Quantum Yields (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Circular Dichroism and Optical Rotation of Lactamide and 2-Aminopropanol in Aqueous Solution (Articolo in rivista) (Prodotto della ricerca)
- A general time-dependent route to Resonance-Raman spectroscopy including Franck-Condon, Herzberg-Teller and Duschinsky effects (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Role of Host-Guest Interactions in Tuning the Optical Properties of Coumarin Derivatives Incorporated in MCM-41: A TD-DFT Investigation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical (Articolo in rivista) (Prodotto della ricerca)
- Codice
- Anno di chiusura previsto
- 2016-01-01T00:00:00+01:00 (literal)
- Istituto esecutore
- Abstract
- Il modulo si propone di definire modelli computazionali esplicativi e predittivi che possano affiancare il lavoro sperimentale nello studio di materiali complessi impiegati in vari settori quali drug delivery, materiali biocompatibili, materiali intelligenti, sensoristica e funzionalizzazione/decorazione di matrici polimeriche/biopolimeriche ed interfacce di varia natura e forma (come ad esempio metalli, ossidi metallici, leghe, etc). Particolare attenzione verra' posta nella caratterizzazione di tali materiali dal punto di vista strutturale e dinamico. Lo studio sara' focalizzato essenzialmente su sistemi ibridi considerando le proprieta' all'interfaccia, i fenomeni reattivi, le variazioni morfologiche e le risposte spettroscopiche. (literal)
- Nome
- Costruzione di banche dati di modelling predittivo per sistemi e processi di interesse nei Beni Culturali (literal)
- Descrizione
- Modulo di
- Gestore
Incoming links:
- Istituto esecutore di
- Modulo
- Gestore di
- Descrizione di
- Prodotto di
- Interactions of Nucleotide Bases with Decorated Si Surfaces from Molecular Dynamics Simulations (Articolo in rivista) (Prodotto della ricerca)
- Molecular Dynamics Simulations of the Adsorption and Dynamical Behavior of Single DNA Components on TiO2 (Articolo in rivista) (Prodotto della ricerca)
- Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations (Articolo in rivista) (Prodotto della ricerca)
- Realistic Modeling of Fluorescent Dye-Doped Silica Nanoparticles: A Step Toward the Understanding of their Enhanced Photophysical Properties (Articolo in rivista) (Prodotto della ricerca)
- An Integrated Protocol for the Accurate Calculation of Magnetic Interactions in Organic Magnets (Articolo in rivista) (Prodotto della ricerca)
- Organic Functionalization and Optimal Coverage of a Silicon(111) Surface in Solvent: A Computational Study (Articolo in rivista) (Prodotto della ricerca)
- Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach (Articolo in rivista) (Prodotto della ricerca)
- Molecular Dynamics Simulations of the Self-Assembly of Tetraphenylporphyrin-Based Monolayers and Bilayers at a Silver Interface (Articolo in rivista) (Prodotto della ricerca)
- Adsorption of Collagen Nanofibrils on Rough TiO2: A Molecular Dynamics Study (Articolo in rivista) (Prodotto della ricerca)
- Fluorescence spectra of organic dyes in solution: a time dependent multilevel approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Interaction of Beta-Sheet Folds with a Gold Surface (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Complementary and partially complementary DNA duplexes tethered to a functionalized substrate: a molecular dynamics approach to biosensing (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Molecular Dynamics and Monte Carlo Simulations for the Structure of the Aqueous Trimethylammonium Chloride Solution in the 0.2-1 Molar Range (Articolo in rivista) (Prodotto della ricerca)
- Implementation and validation of a multi-purpose virtual spectrometer for large systems in complex environments (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Toward Ab Initio Anharmonic Vibrational Circular Dichroism Spectra in the Condensed Phase (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Toward an Accurate Modeling of Optical Rotation for Solvated Systems: Anharmonic Vibrational Contributions Coupled to the Polarizable Continuum Model (Articolo in rivista) (Prodotto della ricerca)
- Robust and user-friendly models beyond the harmonic level of theory for vibrational spectroscopy (Comunicazione a convegno) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1303)
- Toward anharmonic computations of vibrational spectra for large molecular systems (Articolo in rivista) (Prodotto della ricerca)
- A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational circular dichroism spectroscopies (Articolo in rivista) (Prodotto della ricerca)
- Fully ab initio IR spectra for complex molecular systems from perturbative vibrational approaches: Glycine as a test case (Articolo in rivista) (Prodotto della ricerca)
- Interaction of Collagen with Chlorosulphonated Paraffin Tanning Agents: Fourier Transform Infrared Spectroscopic Analysis and Molecular Dynamics Simulations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- A general time-dependent route to Resonance-Raman spectroscopy including Franck-Condon, Herzberg-Teller and Duschinsky effects (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane (Articolo in rivista) (Prodotto della ricerca)
- Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine (Articolo in rivista) (Prodotto della ricerca)
- A Multifrequency Virtual Spectrometer for Complex Bio-Organic Systems: Vibronic and Environmental Effects on the UV/Vis Spectrum of Chlorophyll a (Articolo in rivista) (Prodotto della ricerca)
- Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane (Articolo in rivista) (Prodotto della ricerca)
- ACCURATE SPECTROSCOPIC CHARACTERIZATION OF OXIRANE: A VALUABLE ROUTE TO ITS IDENTIFICATION IN TITAN'S ATMOSPHERE AND THE ASSIGNMENT OF UNIDENTIFIED INFRARED BANDS (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- ACCURATE SPECTROSCOPIC CHARACTERIZATION OF PROTONATED OXIRANE: A POTENTIAL PREBIOTIC SPECIES IN TITAN'S ATMOSPHERE (Articolo in rivista) (Prodotto della ricerca)
- Environmental and complexation effects on the structures and spectroscopic signatures of organic pigments relevant to cultural heritage: the case of alizarin and alizarin-Mg(II)/Al(III) complexes (Articolo in rivista) (Prodotto della ricerca)
- Environmental and dynamical effects on the optical properties of molecular systems by time-independent and time-dependent approaches: Coumarin derivatives as test cases (Articolo in rivista) (Prodotto della ricerca)
- Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Towards an accurate description of anharmonic infrared spectra in solution within the polarizable continuum model: Reaction field, cavity field and nonequilibrium effects (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Circular Dichroism and Optical Rotation of Lactamide and 2-Aminopropanol in Aqueous Solution (Articolo in rivista) (Prodotto della ricerca)
- Accurate structure, thermodynamics, and spectroscopy of medium-sized radicals by hybrid coupled cluster/density functional theory approaches: The case of phenyl radical (Articolo in rivista) (Prodotto della ricerca)
- Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Molecular Structure and Spectroscopic Signatures of Acrolein: Theory Meets Experiment (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Synthesis and Optical Properties of Imidazole-Based Fluorophores having High Quantum Yields (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- Role of Host-Guest Interactions in Tuning the Optical Properties of Coumarin Derivatives Incorporated in MCM-41: A TD-DFT Investigation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
- General Time Dependent Approach to Vibronic Spectroscopy Including Franck-Condon, Herzberg-Teller, and Duschinsky Effects (Articolo in rivista) (Prodotto della ricerca)
- Characterization of the Elusive Conformers of Glycine from State-of-the-Art Structural, Thermodynamic, and Spectroscopic Computations: Theory Complements Experiment (Articolo in rivista) (Prodotto della ricerca)