Modellistica chimica e sue applicazioni (PM.P07.003.001)

Type

• Modulo (Classe)

Label

• Modellistica chimica e sue applicazioni (PM.P07.003.001) (literal)

Prodotto

• Full Quantum Mechanical Investigation of the Unimolecular versus Bimolecular Acetylene to Vinylidene Rearrangement in the Prototype trans-Cl-Rh(Pi-Pr3)2 Complex (Articolo in rivista) (Prodotto della ricerca)
• The combined use of leadetin yellow type I and II on a canvas painting by Pietro Perugino (Articolo in rivista) (Prodotto della ricerca)
• Time-dependent and coupled-perturbed DFT and HF investigations on the absorption spectrum and non-linear optical properties of push-pull M(II)-porphyrin complexes (M = Zn, Cu, Ni) (Articolo in rivista) (Prodotto della ricerca)
• Cyclometallated iridium(III) complexes with susbtituted 1,10-phenanthrolines as a new class transparent highly NLO-active organometallic second-order NLO-phores with excellent transparency with respect to second harmonic emission (Articolo in rivista) (Prodotto della ricerca)
• Functionalization of carbon nanotubes with Vaska's complex: a theoretical approach (Articolo in rivista) (Prodotto della ricerca)
• Effect of alkali metal coordination on gas-phase chemistry of the diphosphate ion: The MH2P2O7- ions (Articolo in rivista) (Prodotto della ricerca)
• The Auger spectroscopy of pyrimidine and halogen-substituted pyrimidines (Articolo in rivista) (Prodotto della ricerca)
• Penning ionization of N2O molecules by He*(23,1S) and Ne*(3P(2,0)) metastable atoms: theoretical considerations about the intermolecular interactions (Articolo in rivista) (Prodotto della ricerca)
• Monitoring of Pictorial Surfaces by mid-FTIR Reflectance Spectroscopy: Evaluation of the Performance of Innovative Colloidal Cleaning Agents (Articolo in rivista) (Prodotto della ricerca)
• Tuning the Photoinduced O2-Evolving Reactivity of Mn4O47+, Mn4O46+, and Mn4O3(OH)6+ Manganese-Oxo Cubane Complexes (Articolo in rivista) (Prodotto della ricerca)
• Solvent Effects on the UV (n -> ?*) and NMR (13C and 17O) Spectra of Acetone in Aqueous Solution. An Integrated Car-Parrinello and DFT/PCM Approach (Articolo in rivista) (Prodotto della ricerca)
• Intramolecular coupling of eta2-Iminoacyls on Zr-di-aryloxides and -calix[4]arenes: A revised mechanism by DFT calculations and Car-Parrinello molecular dynamics simulations (Articolo in rivista) (Prodotto della ricerca)
• Photophysical properties of [Ru(phen)2(dppz)2+ intercalated into DNA: An integrated Car-Parrinello and TDDFT study (Articolo in rivista) (Prodotto della ricerca)
• The microscopic switching mechanism of a [2]catenane (Articolo in rivista) (Prodotto della ricerca)
• Complete valence double photoionisation of SF6 (Articolo in rivista) (Prodotto della ricerca)
• Gas-phase ion chemistry of BF3/CH4 mixtures: Activation of methane by BF2+ ions (Articolo in rivista) (Prodotto della ricerca)
• On the interatomic electronic processes following Auger decay in neon dimer (Articolo in rivista) (Prodotto della ricerca)
• All-electron four-component Dirac-Kohn-Sham procedure for large molecules and clusters containing heavy elements (Articolo in rivista) (Prodotto della ricerca)
• Evidence of a borderline region between E1cb and E2 elimination reaction mechanisms: a combined experimental and theoretical study of systems activated by the pyridine ring (Articolo in rivista) (Prodotto della ricerca)
• Atomic Silicon in Siloxanic Networks: The nature of the oxo-oxygen-silicon bond (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Glancing-incidence X-ray diffraction of Ag nanoparticles in gold lustre decoration of Italian Reinassance pottery (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Non-destructive characterization of compositional and textural properties of Etruscan bronzes: a multi-method approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Synthesis, Characterization and DFT-TDDFT Computational Study of a Ruthenium Complex Containing a Functionalized Tetradentate Ligand (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The silicon carbonyls revisited: on the existence of a planar Si(CO)4 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Electronic density fitting for the Coloumb problem in relativistic density-functional theory (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Electronic transitions involved in the absorption spectrum and the dual luminescence of the tetranuclear cubane [Cu4I4(pyridine)4] cluster: a DFT/TDDFT investigation (Articolo in rivista) (Prodotto della ricerca)
• Ab Initio Molecular Dynamics Simulations of Elimination Reactions in Water Solution: Exploring the Borderline Region between the E1cb and E2 Reaction Mechanisms (Articolo in rivista) (Prodotto della ricerca)
• Ab initio molecular dynamics simulations of organometallic reactivity (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Photophysical properties of [Ru(phen)2(dppz)]2+ intercalated into DNA: A theoretical study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Quantum Chemical Evaluation of Protein Control over Heme Ligation: CO/O2 discrimination in Myoglobin (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Dynamics of the insertion reaction C(D1)+H2: A comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical scattering calculations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Time-Dependent study of [Fe(CN)6]4 sensitization of TiO2 nanoparticles (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Reactions of N+ ions with ethylene. A theoretical study on the addition mechanism into the olefin double bond (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• First-principle molecular dynamics with ultrasoft pseudopotentials: parallel implementation and application to extended bio-inorganic systems (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A Combined Computational and Experimental Study of Polynuclear Ru-TPPZ Complexes: Insight into the Electronic and Optical Properties of Coordination Polymers (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Hyperfine coupling constants of dimethyl nitroxide in aqueous solution: Car-Parrinello molecular dynamics and discrete-continuum approaches (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Mechanism of the Initial Conformational Transition of a Photomodulable Peptide (Articolo in rivista) (Prodotto della ricerca)
• A time-dependent density functional theory investigation on the nature of the electronic transitions involved in the nonlinear optical response of [Ru(CF3CO2)3T] (T = 4'-(C6H4-p-NBu2)-2,2':6',2''-terpyridine (Articolo in rivista) (Prodotto della ricerca)
• Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water (Articolo in rivista) (Prodotto della ricerca)
• Electronic Structure and Reactivity of Isomeric Oxo-Mn(V) Porphyrins: Effects of Spin-State Crossing and pKa Modulation (Articolo in rivista) (Prodotto della ricerca)
• Theoretical investigations on the functionalization of carbon nanotubes (Articolo in rivista) (Prodotto della ricerca)
• Interplay of Stereoelectronic and Enviromental Effects in Tuning the Structural and Magnetic Properties of a Prototypical Spin Probe: Further Insights from a First Principle Dynamical Approach (Articolo in rivista) (Prodotto della ricerca)
• Molecular Engineering of Organic Sensitizers for Solar Cell Applications (Articolo in rivista) (Prodotto della ricerca)
• XAFS study of copper and silver nanoparticles in glazes of medieval middle-east lustreware (10th-13th century) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Archaeometric studies at the GILDA beamline at the European synchrotron radiation facility (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Penning ionization of N2O molecules by He*(23,1S) and Ne*(3P2,0) metastable atoms: a crossed beam study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The existence of atomic-like states of silicon in siloxanic networks: A DFT approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Vacancy-induced chemisorption of NO2 on carbon nanotubes: A combined theoretical and experimental study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Time dependent density functional theory study of the absorption spectrum of the [Ru(4,4?-COO--2,2?-bpy)2(X)2]4- (X = NCS, Cl) dyes in water solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Gas phase protonation of trifluoromethyl sulfur pentafluoride (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Reactivity of C10H7+ and C10D7+ with H2 and D2 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Time Dependent Density Functional Theory Study of the Absorption Spectrum of [Ru(4,4'-COOH-2,2'-bpy)2(NCS)2] in Water Solution: influence of the pH (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Computational strategies for a 4-component Dirac-Kohn-Sham program. Implementation and first applications (Articolo in rivista) (Prodotto della ricerca)
• The HSSS radical and the HSSS- anion (Articolo in rivista) (Prodotto della ricerca)
• Poisson-transformed density fitting in relativistic four-component Dirac-Kohn-Sham theory (Articolo in rivista) (Prodotto della ricerca)
• The chemical bond between Au(I) and the noble gases. Comparative study of NgAuF and NgAu(+) (Ng = Ar, Kr, Xe) by density functional and coupled cluster methods (Articolo in rivista) (Prodotto della ricerca)
• Planar tetracoordinated silicon in silicon carbonyl complexes: a DFT approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The Electronic Structure of Alkali Aurides. A Four-Component Dirac-Kohn-Sham Study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Efficient blue light-emitting diodes based on a classical push pull architecture molecule 4,4-di-(2-(2,5-dimethoxyphenyl)ethenyl)-2,2-bipyridine (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Time-dependent DFT investigations of dye-sensitized TiO2 nanoparticles (Articolo in rivista) (Prodotto della ricerca)
• In situ fluorimetry: A powerful non-invasive diagnostic technique for natural dyes used in artefacts. Part I Spectral characterization of orcein in solution, on silk and wool laboratory standards and a fragment of Renaisance tapestry (Articolo in rivista) (Prodotto della ricerca)
• Spectroscopic investigation of yellow majolica glazes (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Selective functionalization of the Si(100) surface by a bifunctional alkynilamine molecule: a density functional study of the switching adsorption linkage (II) (Articolo in rivista) (Prodotto della ricerca)
• Gas-phase ion chemistry of BF3/HN3 mixtures: the first observation of [BFnNxHn-1]+ (n=1,2; x=1,3) ions (Articolo in rivista) (Prodotto della ricerca)
• Efficient Green-Blue-Light-Emitting Cationic Iridium Complex for Light Emitting Electrochemical Cells (Articolo in rivista) (Prodotto della ricerca)
• Interaction components in the hydrogen halide dications (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The nuclear electric quadrupole moment of gold (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Finite-Length Models of Carbon Nanotubes Based on Clar Sextet Theory (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Fiber-Optic Fourier Transform Mid-Infrared Reflectance Spectroscopy: A Suitable Technique for in Situ Studies of Mural Paintings (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Density functional study of the dissociative adsorption of aromatic molecules on the Si(100) surface: on the way from benzene to larger polycyclic hydrocarbons (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Efficiency and resistance of the artificial oxalate protection treatment on marble against chemical weathering (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A high molar extinction coefficient charge transfer sensitizer and its application in dye-sensitized solar cell (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Particle-modified consolidants: A study on the effect of particles on sol-gel properties and consolidation effectiveness (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Formation, structure and polymorphism of novel lowest-dimensional AgI nanoaggregates by encapsulation in carbon nanotubes (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The functionalization of (5,5), (9,0), and (10,0) single wall carbon nanotubes by CHn fragments (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Efficient Far Red Sensitization of Nanocrystalline TiO2 Films by an Unsymmetrical Squaraine Dye (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Neutron diffraction study of Bronze Age tools from second millennium BC dwellings in Italy (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Time-Dependent Density Functional Theory Investigations on the Excited States of Ru(II)-Dye-Sensitized TiO2 Nanoparticles: The Role of Sensitizer Protonation (Articolo in rivista) (Prodotto della ricerca)
• Influence of the sensitizer adsorption mode on the open-circiut potential in Dye-sensitized solar cells (Articolo in rivista) (Prodotto della ricerca)
• Durability of the artificial calcium oxalate protective on two Florentine monuments (Articolo in rivista) (Prodotto della ricerca)
• Ionization of Carbonyl Sulfide/Disulfur Monoxide Mixtures in Atmospheric Gases: a Theoretical Study of the Formation of S3O+ Ions (Articolo in rivista) (Prodotto della ricerca)
• The Role of Substituents on Functionalized 1,10-Phenanthroline in Controlling the Emission Properties of Cationic Iridium(III) Complexes of Interest for Electroluminescent Devices (Articolo in rivista) (Prodotto della ricerca)
• An indirect approach to the determination of the nuclear quadrupole moment by 4-component relativistic DFT in molecular calculations (Articolo in rivista) (Prodotto della ricerca)
• Theoretical investigations on the functionalization of carbon nanotubes (Articolo in rivista) (Prodotto della ricerca)
• SSOH and HSSO Radicals. An Experimental and Theoretical Study of [S2OH]0,+,- Species (Articolo in rivista) (Prodotto della ricerca)
• Strong antiferromagnetic coupling at long distance through a ligand to metal charge transfer mechanism (Articolo in rivista) (Prodotto della ricerca)
• Controlling phosphorescence color and quantum yields in cationic iridium complexes: A combined experimental and theoretical study (Articolo in rivista) (Prodotto della ricerca)
• An integrated Computational Tool for the Study of the Optical Properties of Nanoscale Devices: Application to Solar Cells and Molecular Wires (Articolo in rivista) (Prodotto della ricerca)
• Structural characterization of the glassy phase in majolica glazes by Raman spectroscopy: A comparison between Renaissancesamples and replica processed at different temperatures (Articolo in rivista) (Prodotto della ricerca)
• The intermolecular potential in NO-N-2 and (NO-N-2)(+) systems: implications for the neutralization of ionic molecular aggregates (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• On the doubly ionized states of Ar-2 and their intra- and interatomic decay to Ar-2(3+) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A theoretical approach to molecular batteries: C-C bonds functioning as electron shuttles (Articolo in rivista) (Prodotto della ricerca)
• The diphosphate monoanion in the gas phase. A joint mass spectrometric and theoretical study (Articolo in rivista) (Prodotto della ricerca)
• Reactions of N+ ions with benzene: a theoretical study on the C6NH6+ potential energy surface (Articolo in rivista) (Prodotto della ricerca)
• CASPT2//CASSCF and TDDFT//CASSCF mapping of the excited state isomerization path of a minimal model of the retinal chromophore (Articolo in rivista) (Prodotto della ricerca)
• Phenylium and naphtylium cations in the interstellar medium: a density functional study on their reactivity towards D2 molecules (Articolo in rivista) (Prodotto della ricerca)
• A TDDFT Study of the Ruthenium(II) Polyazaaromatic Complex [Ru(dppz)(phen)2]2+ in solution (Articolo in rivista) (Prodotto della ricerca)
• Unexpected chromogenic properties of 1,3,3-trimethylspiro(indoline-2,3’-[3H]naphtho [2,1-b][1,4]oxazine) in the solid phase: photochromism, piezochromism and acidichromism (Articolo in rivista) (Prodotto della ricerca)
• Acetylene to vinylidene rearrangements on electron rich d6 metal centers: A Density Functional study (Articolo in rivista) (Prodotto della ricerca)
• Calculations of Near-Edge X-ray Absorption Fine Structure at Finite Temperatures: Spectral Signatures of Hydrogen Bond Breaking in Liquid Water (Articolo in rivista) (Prodotto della ricerca)
• The Perugino's palette: integration of an extended in situ XRF study by Raman spectroscopy (Articolo in rivista) (Prodotto della ricerca)
• Coordination and haptotropic rearrangement of Cr(CO)3 on (n,0) nanotube sidewalls: a dynamical density functional study (Articolo in rivista) (Prodotto della ricerca)
• A theoretical investigation of the Chalk-Harrod and modified Chalk-Harrod mechanisms involved in hybrid integrated circuit building (Articolo in rivista) (Prodotto della ricerca)
• Role of defects on the gas sensing properties of carbon nanotubes thin films: experiment and theory (Articolo in rivista) (Prodotto della ricerca)
• Identification of nineteenth century blue and green pigments by in situ x-ray fluorescence and micro-Raman spectroscopy (Articolo in rivista) (Prodotto della ricerca)
• Double ionization of fluorinated benzenes: Hole localization and delocalization effects (Articolo in rivista) (Prodotto della ricerca)
• The stability of C6H62+; the implication for polycyclic aromatic hydrocarbon dications (Articolo in rivista) (Prodotto della ricerca)

Codice

• PM.P07.003.001 (literal)

Anno di chiusura previsto

• 2009-01-01T00:00:00+01:00 (literal)

Istituto esecutore

• Institute of molecular science and technologies (ISTM) (Istituto)

Primo anno di attività

• 2005-01-01T00:00:00+01:00 (literal)

Abstract

• La modellistica molecolare è presente in tutti i campi della ricerca scientifica dove la molecola svolge un ruolo di fondamentale importanza. E' pertanto uno strumento di indagine usato in modo massiccio nella chimica, nella fisica, nella biologia, nella scienza dei materiali e in tutti quei settori a questi correlati. La modellistica chimica si propone di descrivere un sistema chimico attraverso la simulazione e la determinazione di alcune sue proprietà fondamentali, quali ad esempio la struttura geometrica, l'energetica e la reattività. Obiettivo specifico di questo modulo è l'applicazione di accurati metodi quantomeccanici \"ab initio\" a sistemi in fase gassosa. In particolare vengono studiati sistemi di interesse per la chimica dell'atmosfera e viene effettuata la simulazione teorica di spettri di doppia ionizzazione e spettri Auger. Viene effettuato inoltre uno sviluppo metodologico per includere nel calcolo effetti relativistici. (literal)

Nome

• Modellistica chimica e sue applicazioni (literal)

Descrizione

• Descrizione dello stato di avanzamento delle attività del modulo "Modellistica chimica e sue applicazioni (PM.P07.003.001)" (Descrizione stato avanzamento attività)
• Descrizione del modulo "Modellistica chimica e sue applicazioni (PM.P07.003.001)" (Descrizione modulo)
• Descrizione collaborazioni del modulo "Modellistica chimica e sue applicazioni (PM.P07.003.001)" (Descrizione collaborazioni)

Modulo di

• Modellistica, funzionalizzazione e proprietà elettroniche ed ottiche di sistemi molecolari, materiali ed interfacce superficiali (PM.P07.003) (Commessa)

Gestore

• Marzio Rosi (Unità di personale esterno)

Incoming links:

Istituto esecutore di

• Institute of molecular science and technologies (ISTM) (Istituto)

Modulo

• Modellistica, funzionalizzazione e proprietà elettroniche ed ottiche di sistemi molecolari, materiali ed interfacce superficiali (PM.P07.003) (Commessa)

Gestore di

• Marzio Rosi (Unità di personale esterno)

Descrizione di

• Descrizione del modulo "Modellistica chimica e sue applicazioni (PM.P07.003.001)" (Descrizione modulo)
• Descrizione dello stato di avanzamento delle attività del modulo "Modellistica chimica e sue applicazioni (PM.P07.003.001)" (Descrizione stato avanzamento attività)
• Descrizione collaborazioni del modulo "Modellistica chimica e sue applicazioni (PM.P07.003.001)" (Descrizione collaborazioni)

Prodotto di

• Computational strategies for a 4-component Dirac-Kohn-Sham program. Implementation and first applications (Articolo in rivista) (Prodotto della ricerca)
• Planar tetracoordinated silicon in silicon carbonyl complexes: a DFT approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The Electronic Structure of Alkali Aurides. A Four-Component Dirac-Kohn-Sham Study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Efficient blue light-emitting diodes based on a classical push pull architecture molecule 4,4-di-(2-(2,5-dimethoxyphenyl)ethenyl)-2,2-bipyridine (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• In situ fluorimetry: A powerful non-invasive diagnostic technique for natural dyes used in artefacts. Part I Spectral characterization of orcein in solution, on silk and wool laboratory standards and a fragment of Renaisance tapestry (Articolo in rivista) (Prodotto della ricerca)
• Time-dependent DFT investigations of dye-sensitized TiO2 nanoparticles (Articolo in rivista) (Prodotto della ricerca)
• Efficient Green-Blue-Light-Emitting Cationic Iridium Complex for Light Emitting Electrochemical Cells (Articolo in rivista) (Prodotto della ricerca)
• Selective functionalization of the Si(100) surface by a bifunctional alkynilamine molecule: a density functional study of the switching adsorption linkage (II) (Articolo in rivista) (Prodotto della ricerca)
• Gas-phase ion chemistry of BF3/HN3 mixtures: the first observation of [BFnNxHn-1]+ (n=1,2; x=1,3) ions (Articolo in rivista) (Prodotto della ricerca)
• Penning ionization of N2O molecules by He*(23,1S) and Ne*(3P2,0) metastable atoms: a crossed beam study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Time dependent density functional theory study of the absorption spectrum of the [Ru(4,4?-COO--2,2?-bpy)2(X)2]4- (X = NCS, Cl) dyes in water solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The existence of atomic-like states of silicon in siloxanic networks: A DFT approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Vacancy-induced chemisorption of NO2 on carbon nanotubes: A combined theoretical and experimental study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Gas phase protonation of trifluoromethyl sulfur pentafluoride (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Reactivity of C10H7+ and C10D7+ with H2 and D2 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Time Dependent Density Functional Theory Study of the Absorption Spectrum of [Ru(4,4'-COOH-2,2'-bpy)2(NCS)2] in Water Solution: influence of the pH (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The diphosphate monoanion in the gas phase. A joint mass spectrometric and theoretical study (Articolo in rivista) (Prodotto della ricerca)
• Reactions of N+ ions with benzene: a theoretical study on the C6NH6+ potential energy surface (Articolo in rivista) (Prodotto della ricerca)
• CASPT2//CASSCF and TDDFT//CASSCF mapping of the excited state isomerization path of a minimal model of the retinal chromophore (Articolo in rivista) (Prodotto della ricerca)
• Unexpected chromogenic properties of 1,3,3-trimethylspiro(indoline-2,3’-[3H]naphtho [2,1-b][1,4]oxazine) in the solid phase: photochromism, piezochromism and acidichromism (Articolo in rivista) (Prodotto della ricerca)
• Coordination and haptotropic rearrangement of Cr(CO)3 on (n,0) nanotube sidewalls: a dynamical density functional study (Articolo in rivista) (Prodotto della ricerca)
• The Perugino's palette: integration of an extended in situ XRF study by Raman spectroscopy (Articolo in rivista) (Prodotto della ricerca)
• Identification of nineteenth century blue and green pigments by in situ x-ray fluorescence and micro-Raman spectroscopy (Articolo in rivista) (Prodotto della ricerca)
• The stability of C6H62+; the implication for polycyclic aromatic hydrocarbon dications (Articolo in rivista) (Prodotto della ricerca)
• Full Quantum Mechanical Investigation of the Unimolecular versus Bimolecular Acetylene to Vinylidene Rearrangement in the Prototype trans-Cl-Rh(Pi-Pr3)2 Complex (Articolo in rivista) (Prodotto della ricerca)
• The combined use of leadetin yellow type I and II on a canvas painting by Pietro Perugino (Articolo in rivista) (Prodotto della ricerca)
• Fiber-Optic Fourier Transform Mid-Infrared Reflectance Spectroscopy: A Suitable Technique for in Situ Studies of Mural Paintings (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Density functional study of the dissociative adsorption of aromatic molecules on the Si(100) surface: on the way from benzene to larger polycyclic hydrocarbons (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A high molar extinction coefficient charge transfer sensitizer and its application in dye-sensitized solar cell (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Formation, structure and polymorphism of novel lowest-dimensional AgI nanoaggregates by encapsulation in carbon nanotubes (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Gas-phase ion chemistry of BF3/CH4 mixtures: Activation of methane by BF2+ ions (Articolo in rivista) (Prodotto della ricerca)
• On the interatomic electronic processes following Auger decay in neon dimer (Articolo in rivista) (Prodotto della ricerca)
• All-electron four-component Dirac-Kohn-Sham procedure for large molecules and clusters containing heavy elements (Articolo in rivista) (Prodotto della ricerca)
• Evidence of a borderline region between E1cb and E2 elimination reaction mechanisms: a combined experimental and theoretical study of systems activated by the pyridine ring (Articolo in rivista) (Prodotto della ricerca)
• Atomic Silicon in Siloxanic Networks: The nature of the oxo-oxygen-silicon bond (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Synthesis, Characterization and DFT-TDDFT Computational Study of a Ruthenium Complex Containing a Functionalized Tetradentate Ligand (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The silicon carbonyls revisited: on the existence of a planar Si(CO)4 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Electronic density fitting for the Coloumb problem in relativistic density-functional theory (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Glancing-incidence X-ray diffraction of Ag nanoparticles in gold lustre decoration of Italian Reinassance pottery (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Non-destructive characterization of compositional and textural properties of Etruscan bronzes: a multi-method approach (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Ab initio molecular dynamics simulations of organometallic reactivity (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Electronic transitions involved in the absorption spectrum and the dual luminescence of the tetranuclear cubane [Cu4I4(pyridine)4] cluster: a DFT/TDDFT investigation (Articolo in rivista) (Prodotto della ricerca)
• Ab Initio Molecular Dynamics Simulations of Elimination Reactions in Water Solution: Exploring the Borderline Region between the E1cb and E2 Reaction Mechanisms (Articolo in rivista) (Prodotto della ricerca)
• Photophysical properties of [Ru(phen)2(dppz)]2+ intercalated into DNA: A theoretical study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Functionalization of carbon nanotubes with Vaska's complex: a theoretical approach (Articolo in rivista) (Prodotto della ricerca)
• Effect of alkali metal coordination on gas-phase chemistry of the diphosphate ion: The MH2P2O7- ions (Articolo in rivista) (Prodotto della ricerca)
• Tuning the Photoinduced O2-Evolving Reactivity of Mn4O47+, Mn4O46+, and Mn4O3(OH)6+ Manganese-Oxo Cubane Complexes (Articolo in rivista) (Prodotto della ricerca)
• Penning ionization of N2O molecules by He*(23,1S) and Ne*(3P(2,0)) metastable atoms: theoretical considerations about the intermolecular interactions (Articolo in rivista) (Prodotto della ricerca)
• Monitoring of Pictorial Surfaces by mid-FTIR Reflectance Spectroscopy: Evaluation of the Performance of Innovative Colloidal Cleaning Agents (Articolo in rivista) (Prodotto della ricerca)
• The microscopic switching mechanism of a [2]catenane (Articolo in rivista) (Prodotto della ricerca)
• Solvent Effects on the UV (n -> ?*) and NMR (13C and 17O) Spectra of Acetone in Aqueous Solution. An Integrated Car-Parrinello and DFT/PCM Approach (Articolo in rivista) (Prodotto della ricerca)
• Intramolecular coupling of eta2-Iminoacyls on Zr-di-aryloxides and -calix[4]arenes: A revised mechanism by DFT calculations and Car-Parrinello molecular dynamics simulations (Articolo in rivista) (Prodotto della ricerca)
• Photophysical properties of [Ru(phen)2(dppz)2+ intercalated into DNA: An integrated Car-Parrinello and TDDFT study (Articolo in rivista) (Prodotto della ricerca)
• Complete valence double photoionisation of SF6 (Articolo in rivista) (Prodotto della ricerca)
• A theoretical approach to molecular batteries: C-C bonds functioning as electron shuttles (Articolo in rivista) (Prodotto della ricerca)
• Acetylene to vinylidene rearrangements on electron rich d6 metal centers: A Density Functional study (Articolo in rivista) (Prodotto della ricerca)
• Phenylium and naphtylium cations in the interstellar medium: a density functional study on their reactivity towards D2 molecules (Articolo in rivista) (Prodotto della ricerca)
• A TDDFT Study of the Ruthenium(II) Polyazaaromatic Complex [Ru(dppz)(phen)2]2+ in solution (Articolo in rivista) (Prodotto della ricerca)
• A theoretical investigation of the Chalk-Harrod and modified Chalk-Harrod mechanisms involved in hybrid integrated circuit building (Articolo in rivista) (Prodotto della ricerca)
• Calculations of Near-Edge X-ray Absorption Fine Structure at Finite Temperatures: Spectral Signatures of Hydrogen Bond Breaking in Liquid Water (Articolo in rivista) (Prodotto della ricerca)
• Role of defects on the gas sensing properties of carbon nanotubes thin films: experiment and theory (Articolo in rivista) (Prodotto della ricerca)
• Double ionization of fluorinated benzenes: Hole localization and delocalization effects (Articolo in rivista) (Prodotto della ricerca)
• Time-dependent and coupled-perturbed DFT and HF investigations on the absorption spectrum and non-linear optical properties of push-pull M(II)-porphyrin complexes (M = Zn, Cu, Ni) (Articolo in rivista) (Prodotto della ricerca)
• Cyclometallated iridium(III) complexes with susbtituted 1,10-phenanthrolines as a new class transparent highly NLO-active organometallic second-order NLO-phores with excellent transparency with respect to second harmonic emission (Articolo in rivista) (Prodotto della ricerca)
• Efficiency and resistance of the artificial oxalate protection treatment on marble against chemical weathering (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Particle-modified consolidants: A study on the effect of particles on sol-gel properties and consolidation effectiveness (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The functionalization of (5,5), (9,0), and (10,0) single wall carbon nanotubes by CHn fragments (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Efficient Far Red Sensitization of Nanocrystalline TiO2 Films by an Unsymmetrical Squaraine Dye (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Interaction components in the hydrogen halide dications (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The nuclear electric quadrupole moment of gold (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Finite-Length Models of Carbon Nanotubes Based on Clar Sextet Theory (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Neutron diffraction study of Bronze Age tools from second millennium BC dwellings in Italy (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The intermolecular potential in NO-N-2 and (NO-N-2)(+) systems: implications for the neutralization of ionic molecular aggregates (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• On the doubly ionized states of Ar-2 and their intra- and interatomic decay to Ar-2(3+) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Mechanism of the Initial Conformational Transition of a Photomodulable Peptide (Articolo in rivista) (Prodotto della ricerca)
• A time-dependent density functional theory investigation on the nature of the electronic transitions involved in the nonlinear optical response of [Ru(CF3CO2)3T] (T = 4'-(C6H4-p-NBu2)-2,2':6',2''-terpyridine (Articolo in rivista) (Prodotto della ricerca)
• Electronic Structure and Reactivity of Isomeric Oxo-Mn(V) Porphyrins: Effects of Spin-State Crossing and pKa Modulation (Articolo in rivista) (Prodotto della ricerca)
• Calculation of near-edge x-ray-absorption fine structure at finite temperatures: Spectral signatures of hydrogen bond breaking in liquid water (Articolo in rivista) (Prodotto della ricerca)
• Molecular Engineering of Organic Sensitizers for Solar Cell Applications (Articolo in rivista) (Prodotto della ricerca)
• Theoretical investigations on the functionalization of carbon nanotubes (Articolo in rivista) (Prodotto della ricerca)
• Interplay of Stereoelectronic and Enviromental Effects in Tuning the Structural and Magnetic Properties of a Prototypical Spin Probe: Further Insights from a First Principle Dynamical Approach (Articolo in rivista) (Prodotto della ricerca)
• Quantum Chemical Evaluation of Protein Control over Heme Ligation: CO/O2 discrimination in Myoglobin (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Dynamics of the insertion reaction C(D1)+H2: A comparison of crossed molecular beam experiments with quasiclassical trajectory and quantum mechanical scattering calculations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Time-Dependent study of [Fe(CN)6]4 sensitization of TiO2 nanoparticles (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Reactions of N+ ions with ethylene. A theoretical study on the addition mechanism into the olefin double bond (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A Combined Computational and Experimental Study of Polynuclear Ru-TPPZ Complexes: Insight into the Electronic and Optical Properties of Coordination Polymers (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• First-principle molecular dynamics with ultrasoft pseudopotentials: parallel implementation and application to extended bio-inorganic systems (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Hyperfine coupling constants of dimethyl nitroxide in aqueous solution: Car-Parrinello molecular dynamics and discrete-continuum approaches (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Spectroscopic investigation of yellow majolica glazes (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The Role of Substituents on Functionalized 1,10-Phenanthroline in Controlling the Emission Properties of Cationic Iridium(III) Complexes of Interest for Electroluminescent Devices (Articolo in rivista) (Prodotto della ricerca)
• Time-Dependent Density Functional Theory Investigations on the Excited States of Ru(II)-Dye-Sensitized TiO2 Nanoparticles: The Role of Sensitizer Protonation (Articolo in rivista) (Prodotto della ricerca)
• Influence of the sensitizer adsorption mode on the open-circiut potential in Dye-sensitized solar cells (Articolo in rivista) (Prodotto della ricerca)
• Durability of the artificial calcium oxalate protective on two Florentine monuments (Articolo in rivista) (Prodotto della ricerca)
• Ionization of Carbonyl Sulfide/Disulfur Monoxide Mixtures in Atmospheric Gases: a Theoretical Study of the Formation of S3O+ Ions (Articolo in rivista) (Prodotto della ricerca)
• SSOH and HSSO Radicals. An Experimental and Theoretical Study of [S2OH]0,+,- Species (Articolo in rivista) (Prodotto della ricerca)
• Strong antiferromagnetic coupling at long distance through a ligand to metal charge transfer mechanism (Articolo in rivista) (Prodotto della ricerca)
• Controlling phosphorescence color and quantum yields in cationic iridium complexes: A combined experimental and theoretical study (Articolo in rivista) (Prodotto della ricerca)
• An integrated Computational Tool for the Study of the Optical Properties of Nanoscale Devices: Application to Solar Cells and Molecular Wires (Articolo in rivista) (Prodotto della ricerca)
• An indirect approach to the determination of the nuclear quadrupole moment by 4-component relativistic DFT in molecular calculations (Articolo in rivista) (Prodotto della ricerca)
• Theoretical investigations on the functionalization of carbon nanotubes (Articolo in rivista) (Prodotto della ricerca)
• Structural characterization of the glassy phase in majolica glazes by Raman spectroscopy: A comparison between Renaissancesamples and replica processed at different temperatures (Articolo in rivista) (Prodotto della ricerca)
• The HSSS radical and the HSSS- anion (Articolo in rivista) (Prodotto della ricerca)
• Poisson-transformed density fitting in relativistic four-component Dirac-Kohn-Sham theory (Articolo in rivista) (Prodotto della ricerca)
• The chemical bond between Au(I) and the noble gases. Comparative study of NgAuF and NgAu(+) (Ng = Ar, Kr, Xe) by density functional and coupled cluster methods (Articolo in rivista) (Prodotto della ricerca)
• Archaeometric studies at the GILDA beamline at the European synchrotron radiation facility (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• XAFS study of copper and silver nanoparticles in glazes of medieval middle-east lustreware (10th-13th century) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The Auger spectroscopy of pyrimidine and halogen-substituted pyrimidines (Articolo in rivista) (Prodotto della ricerca)