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Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Localized versus delocalized excitations just above the 3d threshold in krypton clusters studied by Auger electron spectroscopy (Articolo in rivista) (Prodotto della ricerca)
• Boundary based on exchange symmetry theory for multilevel simulations. I. Basic theory (vol 139, 044120, 2013) (Articolo in rivista) (Prodotto della ricerca)
• Volume properties and spectroscopy: A terahertz Raman investigation of hen egg white lysozyme (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Time-resolved study of excited states of N-2 near its first ionization threshold (Articolo in rivista) (Prodotto della ricerca)
• One- and two-photon spectroscopy of highly excited states of alkali-metal atoms on helium nanodroplets (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• N 1s photoelectron angular distributions from fixed-in-space NO2 molecules: Stereodynamics and symmetry considerations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Orientational and translational correlations of liquid methane over the nanometer-picosecond scales by molecular dynamics simulation and inelastic neutron scattering (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Quantum molecular dynamics study of water on TiO2(110) surface (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Self-affine silver films and surface-enhanced Raman scattering: Linking spectroscopy to morphology (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Density functional theory for the photoionization dynamics of uracil (Articolo in rivista) (Prodotto della ricerca)
• Theoretical and numerical study of the phase diagram of patchy colloids: Ordered and disordered patch arrangements (Articolo in rivista) (Prodotto della ricerca)
• Microsolvation effects on the À* À electronic transitions in simple aromatic chromophores: The role of the Slater-type Gaussian orbitals in the complete active space self-consistent field approach (Articolo in rivista) (Prodotto della ricerca)
• In situ investigation of the early stage of TiO(2) epitaxy on (001) SrTiO(3) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Inelastic Takahashi hard-rod gas (Articolo in rivista) (Prodotto della ricerca)
• The rutile TiO2 (110) surface: Obtaining converged structural properties from first-principles calculations (Articolo in rivista) (Prodotto della ricerca)
• Elastic Incoherent Neutron Scattering on Homologous Disaccharides/H2O Mixtures (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Static correlations functions and domain walls in glass-forming liquids: The case of a sandwich geometry (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Acidification of three-dimensional emeraldine polymers: Search for minimum energy paths from base to salt (Articolo in rivista) (Prodotto della ricerca)
• Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Photo-driven oxidation of water on alpha-Fe2O3 surfaces: An ab initio study (Articolo in rivista) (Prodotto della ricerca)
• Magnetic properties and hyperfine interactions in Cr-8, Cr7Cd, and Cr7Ni molecular rings from F-19-NMR (Articolo in rivista) (Prodotto della ricerca)
• Excess volume and heat of mixing in Cu-Ti liquid mixture (Articolo in rivista) (Prodotto della ricerca)
• Exciton self-trapping in tetrafluoro-dimethyl-aminoacridine single crystals (Articolo in rivista) (Prodotto della ricerca)
• Electronic states of CuPc chains on the Au(110) surface (Articolo in rivista) (Prodotto della ricerca)
• Overlapping resonances and Regge oscillations in the state-to-state integral cross sections of the F+H2 reaction. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Electronic properties of a pure and sodium-doped C-70 single layer adsorbed on Al polycrystalline surface (Articolo in rivista) (Prodotto della ricerca)
• Damped response theory description of two-photon absorption (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The impact of hydration water on the dynamics of side chains of hydrophobic peptides: From dry powder to highly concentrated solutions (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Wertheim and Bjerrum-Tani-Henderson theories for associating fluids: A critical assessment (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Soft-x-ray photoemission spectroscopy and ab initio studies on the adsorption of NO2 molecules on defective multiwalled carbon nanotubes (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Ab initio determination of coarse-grained interactions in double-stranded DNA (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) (Prodotto della ricerca)
• Lifetime of reactive scattering resonances: Q-matrix analysis and angular momentum dependence for the F+H2 reaction by the hyperquantization algorithm (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Elasticity of flexible and semiflexible polymers with extensible bonds in the Gibbs and Helmholtz ensembles (Articolo in rivista) (Prodotto della ricerca)
• Minimum energy pathways via quantum Monte Carlo (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Specific heat relaxation of an alcohol and implications for dielectric comparison (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Effects of nuclear dynamics in the low kinetic energy Auger spectra of CO and CO2 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Thermodynamic properties of bulk and confined water (Articolo in rivista) (Prodotto della ricerca)
• Unveiling the complex glassy dynamics of square shoulder systems: Simulations and theory (Articolo in rivista) (Prodotto della ricerca)
• The influence of water on protein properties (Articolo in rivista) (Prodotto della ricerca)
• (10x2) strained reconstruction induced by oxygen adsorption on the Rh(110) surface (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Numerically stable optimized effective potential method with balanced Gaussian basis sets (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Frozen density embedding with hybrid functionals (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Hydrogen migration in formation of NH(A 3Pi) radicals radicals via superexcited states in photodissociation of isoxazole molecules (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Site-selected Auger electron spectroscopy of N2O (Articolo in rivista) (Prodotto della ricerca)
• Off-resonance photoemission dynamics studied by recoil frame F1s and C1s photoelectron angular distributions of CH3F (Articolo in rivista) (Prodotto della ricerca)
• Tuning effective interactions close to the critical point in colloidal suspensions (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Viscoelasticity and Stokes-Einstein relation in repulsive and attractive colloidal glasses (Articolo in rivista) (Prodotto della ricerca)
• Morphology and local organization of water-containing (1R,2S)-dodecyl(2-hydroxy-1-methyl-2-phenylethyl)dimethylammonium bromide reverse micelles dispersed in toluene (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Reference interaction site model and molecular dynamics study of structure and thermodynamics of methanol (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Electron density fitting for the Coulomb problem in relativistic density-functional theory (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Oxidation states of graphene: Insights from computational spectroscopy (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Excess compressibility in binary liquid mixtures (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Phase diagram of Gaussian-core nematics (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Study of the B1-B2 transition in colloidal clusters (Articolo in rivista) (Prodotto della ricerca)
• Interaction between like-charged polyelectrolyte-colloid complexes in electrolyte solutions: A Monte Carlo simulation study in the Debye–Hückel approximation (Articolo in rivista) (Prodotto della ricerca)
• Photoabsorption and S 2p photoionization of the SF(6) molecule: Resonances in the excitation energy range of 200-280 eV (Articolo in rivista) (Prodotto della ricerca)
• Radiationless decay in the region of the 2t(2g) and 4e(g) resonances in SF(6) (Articolo in rivista) (Prodotto della ricerca)
• Solid state protein monolayers: Morphological, conformational, and functional properties (Articolo in rivista) (Prodotto della ricerca)
• Turbo charging time-dependent density-functional theory with Lanczos chains (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Boundary based on exchange symmetry theory for multilevel simulations. I. Basic theory (Articolo in rivista) (Prodotto della ricerca)
• Low-temperature-induced swelling of a hydrophobic polymer: A lattice approach (Articolo in rivista) (Prodotto della ricerca)
• A novel method for evaluating the critical nucleus and the surface tension in systems with first order phase transition (Articolo in rivista) (Prodotto della ricerca)
• Experimental and theoretical analysis of the rotational Raman spectrum of hydrogen molecules in clathrate hydrates (Articolo in rivista) (Prodotto della ricerca)
• Valence-band electronic structure of iron phthalocyanine: An experimental and theoretical photoelectron spectroscopy study (Articolo in rivista) (Prodotto della ricerca)
• High pressure synthesis and in situ Raman spectroscopy of H_2 and HD clathrate hydrates (Articolo in rivista) (Prodotto della ricerca)
• Spontaneous liquifaction of isomerizable molecular crystals. (Articolo in rivista) (Prodotto della ricerca)
• Properties of patchy colloidal particles close to a surface: A Monte Carlo and density functional study (Articolo in rivista) (Prodotto della ricerca)
• Dissociative double photoionization of N-2 using synchrotron radiation: Appearance energy of the N2+ dication (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Symmetry breaking effect in the ferrocene electronic structure by hydrocarbon-monosubstitution: An experimental and theoretical study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Global optimization of bimetallic cluster structures. II. Size-matched Ag-Pd, Ag-Au, and Pd-Pt systems (Articolo in rivista) (Prodotto della ricerca)
• Femtosecond study on the isomerization dynamics of NK88: I. Excited-state dynamics (Articolo in rivista) (Prodotto della ricerca)
• Optical properties of an organic dye from time-dependent density functional theory with explicit solvent: The case of alizarin (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Anisotropy of the angular distribution of fragment ions in dissociative double photoionization of N2O molecules in the 30-50 eV energy range. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The dissociation energy of the new diatomic molecules SiPb and GePb (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A high-resolution near-edge x-ray absorption fine structure investigation of the molecular orientation in the pentacene/poly(3,4-ethylenedioxythiophene): poly(styrenesulfonate) pentacene/system (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Auger decay of the molecular field split S 2p core excited states in HS radical (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Quantitative description of the self-assembly of patchy particles into chains and rings (Articolo in rivista) (Prodotto della ricerca)
• Direct role of surface oxygen vacancies in visible light emission of tin dioxide nanowires (Articolo in rivista) (Prodotto della ricerca)
• Fluid-fluid and fluid-solid transitions in the Kern-Frenkel model from Barker-Henderson thermodynamic perturbation theory (Articolo in rivista) (Prodotto della ricerca)
• The C 1s and N 1s near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase (Articolo in rivista) (Prodotto della ricerca)
• Structural, electronic and vibrational properties of N,N '-1H,1H-perfluorobutyl dicyanoperylenecarboxydiimide (PDI-FCN2) crystal (Articolo in rivista) (Prodotto della ricerca)
• Branching points in the low-temperature dipolar hard sphere fluid (Articolo in rivista) (Prodotto della ricerca)
• Toward an effective yet reliable many-body computation of magnetic couplings in bisnitronyl nitroxide biradicals (Articolo in rivista) (Prodotto della ricerca)
• Vibrationally resolved high-resolution NEXAFS and XPS spectra of phenanthrene and coronene (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Electronic structure of copper phthalocyanine: An experimental and theoretical study of occupied and unoccupied levels (Articolo in rivista) (Prodotto della ricerca)
• A time-dependent quantum dynamics investigation of the guanine-cytosine system: a six dimensional model (Articolo in rivista) (Prodotto della ricerca)
• Shortcomings of the standard Lennard-Jones dispersion term in water models, studied with force matching (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Crystallization of tetrahedral patchy particles in silico (Articolo in rivista) (Prodotto della ricerca)
• High temperature structures and orientational disorder in compressed solid nitrogen (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Shape and area fluctuation effects on nucleation theory (Articolo in rivista) (Prodotto della ricerca)
• Structural motifs, mixing and segregation effects in 38-atom binary clusters (Articolo in rivista) (Prodotto della ricerca)
• Ab initio study of the one- and two-photon circular dichroism of R-(+)-3-methyl-cyclopentanone (Articolo in rivista) (Prodotto della ricerca)
• Anomaly of the rotational nonergodicity parameter of glass formers probed by high field electron paramagnetic resonance (Articolo in rivista) (Prodotto della ricerca)
• Exact state-to-state quantum dynamics of the F+HD ’ HF(v'=2) + D reaction on model potential energy surfaces (Articolo in rivista) (Prodotto della ricerca)
• Configurational specific heat of molecular liquids by modulated calorimetry (Articolo in rivista) (Prodotto della ricerca)
• Direct evaluation of the lifetime matrix by the hyperquantization algorithm: Narrow resonances in the F + H2 reaction dynamics and their splitting for nonzero angular momentum (Articolo in rivista) (Prodotto della ricerca)
• Phenomenological model for the confined dynamics in semicrystalline polymers: the multiple alpha relaxation in cold crystallized polyethylene terephthalate (Articolo in rivista) (Prodotto della ricerca)
• The first jamming crossover: Geometric and mechanical features (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Dynamics of the time-resolved stimulated Raman scattering spectrum in presence of transient vibronic inversion of population on the example of optically excited trans-beta-apo-8 '-carotenal (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Formumation of improved basis sets for the study of polymer dynamics through diffusion theory methods (Articolo in rivista) (Prodotto della ricerca)
• Spatio-temporal anomalous diffusion in heterogeneous media by nuclear magnetic resonance (Articolo in rivista) (Prodotto della ricerca)
• Phase diagram of softly repulsive systems: The Gaussian and inverse-power-law model potentials (Articolo in rivista) (Prodotto della ricerca)
• Nucleation of quantized vortex rings in He4 nanodroplets (Articolo in rivista) (Prodotto della ricerca)
• Potential energy constrained molecular dynamics simulations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Compressed correlation functions and fast aging dynamics in metallic glasses (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Structure factors in granular experiments with homogeneous fluidization (Articolo in rivista) (Prodotto della ricerca)
• The effect of step geometry in copper oxidation by hyperthermal O-2 molecular beam: Cu(511) vs Cu(410) (Articolo in rivista) (Prodotto della ricerca)
• Electron-vibration energy exchange models in nitrogen-containing plasma flows (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Composition dependence and the nature of endothermic freezing and exothermic melting. (Articolo in rivista) (Prodotto della ricerca)
• Resonant Auger spectroscopy at the carbon and nitrogen K-edges of pyrimidine (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Re-entrant phase behaviour of network fluids: A patchy particle model with temperature-dependent valence (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Relaxation of rotational-vibrational energy and volume viscosity in H-H2 mixtures (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Heat capacity of tetrahydrofuran clathrate hydrate and of its components, and the clathrate formation from supercooled melt. (Articolo in rivista) (Prodotto della ricerca)
• Simulation and theory of a model for tetrahedral colloidal particles (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Endothermic freezing on heating and exothermic melting on cooling (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Hydrophobic hydration of tert-butyl alcohol studied by Brillouin light and inelastic ultraviolet scattering (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Prediction of the effects of constitutive viscoelasticity on stress-diffusion coupling in gels (Articolo in rivista) (Prodotto della ricerca)
• Experimental inelastic neutron scattering spectrum of hydrogen hexagonal clathrate-hydrate compared with rigorous quantum simulations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• O1s photoionization dynamics in oriented NO2 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Communication: Electronic band gaps of semiconducting zig-zag carbon nanotubes from many-body perturbation theory calculations (Articolo in rivista) (Prodotto della ricerca)
• Lattice Boltzmann method for mixtures at variable Schmidt number (Articolo in rivista) (Prodotto della ricerca)
• Magnetic properties of cobalt ferrite-silica nanocomposites prepared by a sol-gel autocombustion technique (Articolo in rivista) (Prodotto della ricerca)
• Scaling of local density correlations in a fluid close to freezing (Articolo in rivista) (Prodotto della ricerca)
• Cluster-variation approximation for a network-forming lattice-fluid model (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• HOMO-LUMO transitions in solvated and crystalline picene (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Communication: High-frequency acoustic excitations and boson peak in glasses: A study of their temperature dependence (Articolo in rivista) (Prodotto della ricerca)
• Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Spectroscopic and thermodynamic properties of molecular hydrogen dissolved in water at pressures up to 200 MPa (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Metallization of the C-60/Rh(100) interface revealed by valence photoelectron spectroscopy and density functional theory calculations (Articolo in rivista) (Prodotto della ricerca)
• Effects of the covalent linker groups on the spin transport properties of single nickelocene molecules attached to single-walled carbon nanotubes (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Hyperfine effects on spectral line shape. II. The case DCO⁺-He (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Functional K-doping of eumelanin thin films: Density functional theory theory and soft x-ray spectroscopy experiments in the frame of the macrocyclic protomolecule model (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A Polarizable Continuum Model for molecules at diffuse interfaces (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Ab initio parameterization of an all-atom polarizable and dissociable force field for water (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Photoelectron spectra and structures of three cyclic dipeptides: PhePhe, TyrPro, and HisGly (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Structures of metal nanoparticles adsorbed on MgO(001) (I): Ag and Au (Articolo in rivista) (Prodotto della ricerca)
• Structure of gas-phase Ag--Pd nanoclusters: A computational study (Articolo in rivista) (Prodotto della ricerca)
• Core-shell photoabsorption and photoelectron spectra of gas-phase pentacene: experiment and theory (Articolo in rivista) (Prodotto della ricerca)
• Peptide dynamics by molecular dynamics simulation and diffusion theory method with improved basis sets (Articolo in rivista) (Prodotto della ricerca)
• Hydration and rotational diffusion of levoglucosan in aqueous solutions (Articolo in rivista) (Prodotto della ricerca)
• Rattler model of the boson peak at silica surfaces (Articolo in rivista) (Prodotto della ricerca)
• ASYMMETRIC ADIABATIC CORRECTION TO THE ROTATION-VIBRATION LEVELS OF H2D+ AND D2H+ (Articolo in rivista) (Prodotto della ricerca)
• Simulation and Reference Interaction Site Model theory of methanol and carbon tetrachloride mixtures (Articolo in rivista) (Prodotto della ricerca)
• Modeling opto-electronic properties of a dye molecule in proximity of a semiconductor nanoparticle (Articolo in rivista) (Prodotto della ricerca)
• Communication: Striking dependence of diffusion kinetics in Ag-Cu nanoalloys upon composition and quantum effects (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Structural properties and phase transitions in a silica clathrate (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Observable-dependence of the effective temperature in off-equilibrium diatomic molecular liquids (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Electronic structure of aromatic amino acids studied by soft X-ray spectroscopy (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Conformational isomerisms and nano-aggregation in substituted alkylammonium nitrates ionic liquids: An x-ray and computational study of 2-methoxyethylammonium nitrate (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Cross-over among structural motifs in transition and noble-metal clusters (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Statistical entropy and density maximum anomaly in liquid water (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• From square-well to Janus: Improved algorithm for integral equation theory and comparison with thermodynamic perturbation theory within the Kern-Frenkel model (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The vibrationally resolved participator Auger spectra of selectively excited C 1s(2sigma)-12pi1 vibrational states in carbon monoxide (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)
• Quantum Gibbs ensemble Monte Carlo (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Fluorescence intermittency in blinking quantum dots: Renewal or slow modulation? (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Threshold-photoelectron-spectroscopy-coincidence study of the double photoionization of HBr (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A ground level interpretation of the dielectric behavior of diluted alcohol-in-carbon tetrachloride mixtures (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• One- and two-photon spectroscopy of highly excited states of alkali-metal atoms on helium nanodroplets (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Dynamics in nonentangled concentrated polymers solutions. III. Exact calculations of the frequency dependent relaxation times and normal mode autocorrelation function to first order in concentrations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• K and mixed K+O adlayers on Rh(110) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Density functional theory for molecular multiphoton ionization in the perturbative regime (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• VARICELLA: a variable-cell direct space method for structure determination from powder diffraction data (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Ag-Cu catalysts for ethylene epoxidation: Selectivity and activity descriptors (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Cauchy relation in relaxing liquids (Articolo in rivista) (Prodotto della ricerca)
• Effective electrodiffusion equation for non-uniform nanochannels (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Spontaneous dissociation of a conjugated molecule on the Si(100) surface (Articolo in rivista) (Prodotto della ricerca)
• Resonant Raman spectra of soluble trans polyacetylene (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Understanding the inelastic electron-tunneling spectra of alkanedithiols on gold (Articolo in rivista) (Prodotto della ricerca)
• Low temperature Raman spectra of hydrogen in simple and binary clathrate hydrates (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Dielectric tensor of tetracene single crystals: The effect of anisotropy on polarized absorption and emission spectra (Articolo in rivista) (Prodotto della ricerca)
• Hydration of cyanin dyes (Articolo in rivista) (Prodotto della ricerca)
• A fingerprint of surface-tension anisotropy in the free-energy cost of nucleation (Articolo in rivista) (Prodotto della ricerca)
• Effect of the monomer structure on the dynamics of semidilute polyalkylmethacrylate solutions: A quasielastic light and neutron scattering investigation (Articolo in rivista) (Prodotto della ricerca)
• Monte Carlo simulation and phase behavior of nonadditive hard-core mixtures in two dimensions (Articolo in rivista) (Prodotto della ricerca)
• Vibrational relaxation in pyridine upon supersonic expansion (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Hyperfine effects on collisional line shape. I. A self-consistent set of equations (Articolo in rivista) (Prodotto della ricerca)
• Gel to glass transition in simulation of a valence-limited colloidal system (Articolo in rivista) (Prodotto della ricerca)
• Adsorption of pentacene on filled d-band metal surfaces: Long-range ordering and adsorption energy (Articolo in rivista) (Prodotto della ricerca)
• First-principles density-functional theory calculations of electron-transfer rates in azurin dimers (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)
• 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) (Prodotto della ricerca)
• The two-dimensional cobalt oxide (9x2) phase on Pd(100) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Spectroscopically determined Born-Oppenheimer and adiabatic surfaces for H-3(+), H2D+, D2H+, and D-3(+) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Ground state potential energy surfaces and bound states of M-He dimers (M=Cu,Ag,Au): A theoretical investigation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Importance of semicore states in GW calculations for simulating accurately the photoemission spectra of metal phthalocyanine molecules (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• High frequency dynamics and structural relaxation process in liquid ammonia (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) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• On the ab initio evaluation of Hubbard parameters. I. The analytical approach in the absence of orbital relaxation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• On the ab initio evaluation of Hubbard parameters. II. The kappa-(BEDT-TTF)_2Cu[N(CN)_2]Br crystal (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Van der Waals interactions in density functional theory by combining the quantum harmonic oscillator-model with localized Wannier functions (Articolo in rivista) (Prodotto della ricerca)
• Molecular alignment of ammonia studied by electron-ion-ion coincidence spectroscopy (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Boundary based on exchange symmetry theory for multilevel simulations. II. Multiple time scale approach (Articolo in rivista) (Prodotto della ricerca)
• Thermodynamic, electronic and structural properties of Cu/CeO2 surfaces and interfaces from first-principles DFT plus U calculations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Including screening in van der Waals corrected density functional theory calculations: The case of atoms and small molecules physisorbed on graphene (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)
• Exact solution of a RNA-like polymer model on the Husimi lattice (Articolo in rivista) (Prodotto della ricerca)
• Identification of slow molecular order parameters for Markov model construction (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• INFRARED-SPECTROSCOPY OF CARBO-IONS .4. THE A2-PI-U-X2-SIGMA-G+ ELECTRONIC-TRANSITION OF C-2- (Articolo in rivista) (Prodotto della ricerca)
• A periodic charge-dipole electrostatic model: Parametrization for silver slabs (Articolo in rivista) (Prodotto della ricerca)
• Combined density functional/polarizable continuum model study of magnetochiral birefringence: Can theory and experiment be brought to agreement? (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)
• Random sequential adsorption and diffusion of dimers and k-mers on a square lattice (Articolo in rivista) (Prodotto della ricerca)
• The structure of liquid N-methyl pyrrolidone probed by x-ray scattering and molecular simulations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Global optimization of bimetallic cluster structures. I. Size-mismatched Ag-Cu, Ag-Ni, and Au-Cu systems (Articolo in rivista) (Prodotto della ricerca)
• The gas phase L2,3VV Auger electron spectra of chlorine in XCl (X=H, D, Li, Na, K) molecules (Articolo in rivista) (Prodotto della ricerca)
• Charge transport in disordered films of non-redox proteins (Articolo in rivista) (Prodotto della ricerca)
• Adsorption geometry, conformation, and electronic structure of 2H-octaethylporphyrin on Ag(111) and Fe metalation in ultra high vacuum (Articolo in rivista) (Prodotto della ricerca)
• Self-consistent quantum mechanical model for the description of excitation energy transfers in molecules at interfaces (Articolo in rivista) (Prodotto della ricerca)
• Exact quantum calculations of the kinetic isotope effect: Cross sections and rate constants for the F + HD reaction and role of tunnelling (Articolo in rivista) (Prodotto della ricerca)
• Ab initio electronic and optical spectra of free-base porphyrins: the role of electronic correlation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A Grund Level Interpretation of the dielectric behavior of diluted alcohol-in-carbon tetrachloride mixtures (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• 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)
• Locally heterogeneous dynamics in miscible blends of poly(methyl methacrylate) and poly(vinylidene fluoride) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Defects and strain enhancements of second-harmonic generation in Si/Ge superlattices (Articolo in rivista) (Prodotto della ricerca)
• Molecular orientation of CN adsorbed on Pd(110) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The symmetry of single-molecule conduction (Articolo in rivista) (Prodotto della ricerca)
• POLARIZED RESONANT RAMAN-SCATTERING OF CIS POLYACETYLENE (Articolo in rivista) (Prodotto della ricerca)
• Correlation between structure and rheology of a model colloidal glass (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Initial oxidation of the Rh(110) surface: Ordered adsorption and surface oxide structures (Articolo in rivista) (Prodotto della ricerca)
• Heat capacity of water in nanopores (Articolo in rivista) (Prodotto della ricerca)
• Communication: Nuclear quadrupole moment-induced Cotton-Mouton effect in noble gas atoms (Articolo in rivista) (Prodotto della ricerca)
• Thermodynamic functions of water and ice confined to 2 nm radius pores (Articolo in rivista) (Prodotto della ricerca)
• Ab initio study of excited state electronic circular dichroism. Two prototype cases: Methyl oxirane and R-(+)-1,1 '-bi(2-naphthol) (Articolo in rivista) (Prodotto della ricerca)
• Hydration properties of small hydrophobic molecules by Brillouin light scattering (Articolo in rivista) (Prodotto della ricerca)
• Auger decay of the dissociating core-excited states in the HCl and DCl molecules (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) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Space- and time-dependent quantum dynamics of spatially indirect excitons in semiconductor heterostructures (Articolo in rivista) (Prodotto della ricerca)
• Water adsorption and dissociation on alpha-Fe2O3(0001): PBE+U calculations (Articolo in rivista) (Prodotto della ricerca)
• The umbrella motion of core-excited CH3 and CD3 methyl radicals (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Full configuration interaction approach to the few-electron problem in artificial atoms (Articolo in rivista) (Prodotto della ricerca)
• Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory (Articolo in rivista) (Prodotto della ricerca)
• Erratum: Photofragmentation spectra of halogenated methanes in the VUV photon energy range (Journal of Chemical Physics (2014) 140 (184307)) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Photofragmentation spectra of halogenated methanes in the VUV photon energy range (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Vibrational and configurational heat capacity of poly(vinyl acetate) from dynamic measurements (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Ethene stabilization on Cu(111) by surface roughness (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Quasielastic neutron scattering investigation of the pressure dependence of molecular motions in liquid water (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Reactivity and deconstruction of the (1x2)-Rh(110) surface studied by scanning tunneling microscopy (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Knotting of random ring polymers in confined spaces (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Frozen density embedding with non-integer subsystems' particle numbers (Articolo in rivista) (Prodotto della ricerca)
• Dynamics of the O induced reconstruction of the Rh(110) surface: A scanning tunnelling microscopy study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Analysis of methane-to-methanol conversion on clean and defective Rh surfaces (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The dynamics of the internal phonons tris(quinolin-8-olato) aluminum(III) in crystalline beta-phase (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A periodic charge-dipole electrostatic model. II. A kinetic-exchange-correlation correction (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Recoil frame photoelectron angular distributions of BF3: A sensitive probe of the shape resonance in the F 1s continuum (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Evaluation of phenomenological one-phase criteria for the melting and freezing of softly repulsive particles (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Interaction of atomic hydrogen with the b-SiC(100) 3x2 surface and subsurface (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A mean field analysis of the static dielectric behavior of linear (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The cavity electromagnetic field within the polarizable continuum model of solvation (Articolo in rivista) (Prodotto della ricerca)
• Non-Gaussian energy landscape of a simple model for strong network-forming liquids: Accurate evaluation of the configurational entropy (Articolo in rivista) (Prodotto della ricerca)
• Approximate treatment of semicore states in GW calculations with application to Au clusters (Articolo in rivista) (Prodotto della ricerca)
• Communication: An extended model of liquid bridging (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models (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)
• Intramolecular photoelectron diffraction in the gas phase (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A comprehensive photoabsorption, photoionization, and shake-up excitation study of the C 1s cross section of benzene (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Metal oxidation state effect in photoionization of gasphase metal halides (Articolo in rivista) (Prodotto della ricerca)
• Mode selective tunnelling dynamics observed by high resolution spectroscopy of the bending fundamentals of 14ND2H and 14NH2D (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• From caging to Rouse dynamics in polymer melts with intramolecular barriers: A critical test of the mode coupling theory (Articolo in rivista) (Prodotto della ricerca)
• Understanding fragility in supercooled Lennard-Jones mixtures. I. Locally preferred structures (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Photophysics of an electrophosphorescent platinum(II) porphyrin in solid films (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Erratum: Thermodynamic properties of bulk and confined water (J. Chem. Phys.(2014) 141 (18C504)) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Periodic subsystem density-functional theory (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Liquid structure of 1-alkyl-3-methylimidazolium-hexafluorophosphates by wide angle x-ray and neutron scattering and molecular dynamics (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Communication: Kinetics of chemical ordering in Ag-Au and Ag-Ni nanoalloys (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Nuclear Coherence-Transfer Echoes in Pulsed EPR (Articolo in rivista) (Prodotto della ricerca)
• One-electron versus multielectron effects in the near-threshold C 1s photoionization of acetylene (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Hexatic phase and cluster crystals of two-dimensional GEM4 spheres (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Computational strategies for a four-component Dirac-Kohn-Sham program: Implementation and first applications (Articolo in rivista) (Prodotto della ricerca)
• Semilocal and hybrid density embedding calculations of ground-state charge-transfer complexes (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Infrared spectroelectrochemical investigations on the doping of soluble poly(isothianaphthene methine) (PIM) (Articolo in rivista) (Prodotto della ricerca)
• Potential energy surface, bound states and rotationally inelastic cross sections of the He-CH4 system. A theoretical investigation (Articolo in rivista) (Prodotto della ricerca)
• Vibrational state dependence of beta and D asymmetry parameters: The case of the highest occupied molecular orbital photoelectron spectrum of methyl-oxirane (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Collective density fluctuations of DNA hydration water in the time-window below 1ps (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• C70 adsorbed on Cu(111): metallic character and molecular orientation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Electronic excitation energies of molecules in solution within continuum solvation models: Investigating the discrepancy between state-specific and linear-response methods (Articolo in rivista) (Prodotto della ricerca)
• Valence photoionization dynamics in circular dichroism of chiral free molecules: The methyl-oxirane (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Ruelle-Takens-Newhouse scenario in reaction-diffusion-convection system (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Immobilization of [60]fullerene on silicon surfaces through a calix[8]arene layer (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach (Articolo in rivista) (Prodotto della ricerca)
• The polarized infrared and Raman spectra of alpha-T6 single crystal: An experimental and theoretical study (Articolo in rivista) (Prodotto della ricerca)
• Effective interactions between soft-repulsive colloids: Experiments, theory, and simulations (Articolo in rivista) (Prodotto della ricerca)
• Photoionization energetics and dynamics of gas-phase SnCl2 by synchrotron radiation photoemission and configuration interaction calculations (Articolo in rivista) (Prodotto della ricerca)
• Simulation of the plastic behavior of amorphous glassy bis-phenol-A-plycarbonate (Articolo in rivista) (Prodotto della ricerca)
• Predicting atomic dopant solvation in Helium clusters: the MgHen case (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The vibrational density of states of a disordered gel model (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)
• The impact of the actual geometrical structure of a thermoelectric material on its electronic transport properties. The case of doped skutterudite systems (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Pressure dependence of the large-scale structure of water (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• 2-amino-1-propanol versus 1-amino-2-propanol: Valence band and C 1s core-level photoelectron spectra (Articolo in rivista) (Prodotto della ricerca)
• Radiative and nonradiative decay rates of a molecule close to a metal particle of complex shape (Articolo in rivista) (Prodotto della ricerca)
• Phase diagram and structural properties of a simple model for one-patch particles (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Nucleation barriers in tetrahedral liquids spanning glassy and crystallizing regimes (Articolo in rivista) (Prodotto della ricerca)
• Microwave spectroscopy of hydroquinone: The rotational spectrum of the c is conformer (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Electronic structure and bonding of HBeLi, HMgLi and HCaLi in their bent equilibrium geometries (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Computing the phase diagram of binary mixtures: A patchy particle case study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The electronic structure of gas phase croconic acid compared to the condensed phase: More insight into the hydrogen bond interaction (Articolo in rivista) (Prodotto della ricerca)
• Photoionization energetics and dynamics of gas-phase SnCl2 by synchrotron radiation photoemission and configuration interaction calculations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Validation of self-consistent hybrid density functionals for the structural and electronic characteristics of organic pi-radicals (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Aging in short-ranged attractive colloids: A numerical study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Core localization and sigma* delocalization in the O 1s core-excited sulfur dioxide molecule (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Stress effects on the elastic properties of amorphous polymeric materials (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Nuclear spin circular dichroism (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Localized exchange-correlation potential from second-order self-energy for accurate Kohn-Sham energy gap (Articolo in rivista) (Prodotto della ricerca)
• Numerical determination of the exponents controlling the relationship between time, length and temperature in glass-forming liquids (Articolo in rivista) (Prodotto della ricerca)
• Spin transport properties of single metallocene molecules attached to single-walled carbon nanotubes via nickel adatoms (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Spin-orbit effects in the photoabsorption of WAu12 and MoAu12: A relativistic time dependent density functional study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Equilibrium self-assembly of colloids with distinct interaction sites: Thermodynamics, percolation, and cluster distribution functions (Articolo in rivista) (Prodotto della ricerca)
• Molecular-beam study of the ammonia-noble gas systems: Characterization of the isotropic interaction and insights into the nature of the intermolecular potential (Articolo in rivista) (Prodotto della ricerca)
• Low-lying electronic states of HBr2+ (Articolo in rivista) (Prodotto della ricerca)
• Adsorption modes of cysteine on Au(111): Thiolate, amino-thiolate, disulfide (Articolo in rivista) (Prodotto della ricerca)
• Kinetics of chemical ordering in a Ag-Pt nanoalloy particle via first-principles simulations (Articolo in rivista) (Prodotto della ricerca)
• A multicentric approach to the calculation of nondipolar effects in molecular photoemission (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) (Prodotto della ricerca)
• Electronic properties of metal-molecule-metal systems at zero bias: A periodic density functional study (Articolo in rivista) (Prodotto della ricerca)
• Imaginary time correlations and the phaseless auxiliary field quantum Monte Carlo (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Structure of liquid n-hexane (Articolo in rivista) (Prodotto della ricerca)
• Fermi interaction between the nu1 and the nu2+4nus bands of ArDN2+. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Debye to non-Debye scaling of the Boson peak dynamics: critical behavior and local disorder in vitreous germania (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Semiflexible polymers under external fields confined to two dimensions (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Entropy production in non-equilibrium fluctuating hydrodynamics (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Thermodynamic scaling of alpha-relaxation time and viscosity stems from the Johari-Goldstein beta-relaxation or the primitive relaxation of the coupling model (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A few simple rules governing hydrogenation of graphene dots (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• X-ray photoelectron spectroscopy and x-ray absorption near edge structure study of copper sites hosted at the internal surface of ZSM-5 zeolite: A comparison with quantitative and energetic data on the CO and NH3 adsorption (Articolo in rivista) (Prodotto della ricerca)
• 'The He + H2+---> HeH+ + H reaction: ab-initio Study of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy range anc comparison with the experiments '. (Articolo in rivista) (Prodotto della ricerca)
• The ground state spectroscopic parameters and molecular geometry of SbH3 (Articolo in rivista) (Prodotto della ricerca)
• Energy-level alignment in organic dye-sensitized TiO₂ from GW calculations (Articolo in rivista) (Prodotto della ricerca)
• Volume crossover in deeply supercooled water adiabatically freezing under isobaric conditions (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Spectroscopic measurements of SO₂ line parameters in the 9.2 θm atmospheric region and theoretical determination of self-broadening coefficients (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Acoustic excitations in glassy sorbitol and their relation with the fragility and the boson peak (Articolo in rivista) (Prodotto della ricerca)
• Vibrational dynamics of permanently densified GeO2 glasses: Densification-induced changes in the boson peak (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• First principle evaluation of the chiroptical activity of the di-phenyl-diazene derivatives (Articolo in rivista) (Prodotto della ricerca)
• The Auger spectroscopy of pyrimidine and halogen-substituted pyrimidines (Articolo in rivista) (Prodotto della ricerca)
• Surface tension and density of Si-Ge melts (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Absolute measurement of the S(0) and S(1) lines in the electric quadrupole fundamental band of D2 around 3 µm (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Anomalous phase behavior in a model fluid with only one type of local structure (Articolo in rivista) (Prodotto della ricerca)
• An extended model of liquid bridging (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Nanoscale organization in piperidinium-based room temperature ionic liquids (Articolo in rivista) (Prodotto della ricerca)
• Optical Kerr effect of liquid and supercooled water: The experimental and data analysis perspective (Articolo in rivista) (Prodotto della ricerca)
• The effect of site-specific isotopic substitution on transport coefficient of liquid methanol (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Structures of metal nanoparticles adsorbed on MgO(001) (II): Pt and Pd (Articolo in rivista) (Prodotto della ricerca)
• Validation of density-functional versus density-functional+$U$ approaches for oxide ultrathin films (Articolo in rivista) (Prodotto della ricerca)
• Charge-displacement analysis for excited states (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Anomalous melting behavior under extreme conditions: Hard matter turning \"soft\" (Articolo in rivista) (Prodotto della ricerca)
• An entropy-based approach to the freezing of the generalized exponential model. (Articolo in rivista) (Prodotto della ricerca)
• Dynamic relaxation of a liquid cavity under amorphous boundary conditions (Articolo in rivista) (Prodotto della ricerca)
• Photoexcitation of (lih2)+ from selected initial states: A time dependent model (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A density functional theory study of magneto-electric Jones birefringence of noble gases, furan homologues, and mono-substituted benzenes (Articolo in rivista) (Prodotto della ricerca)
• Spin-transport selectivity upon Co adsorption on antiferromagnetic graphene nanoribbons (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Atoms in molecules. I. A charge conservation rule for taking into account the 'orthogonality hole' (Articolo in rivista) (Prodotto della ricerca)
• Radiowave dielectric investigation of water confined in channels of carbon nanotubes (Articolo in rivista) (Prodotto della ricerca)

Alternative label

• Chemical physics (literal)
• J. chem. phys. (literal)
• ?The ?Journal of chemical physics. (literal)

Language

• eng (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#issn

• 0021-9606 (literal)

Preferred label

• ?The ?Journal of chemical physics (literal)

Publisher

• American Institute of Physics. [New York, etc.] USA (literal)

Incoming links:

Rivista

• Adsorption of pentacene on filled d-band metal surfaces: Long-range ordering and adsorption energy (Articolo in rivista) (Prodotto della ricerca)
• First-principles density-functional theory calculations of electron-transfer rates in azurin dimers (Articolo in rivista) (Prodotto della ricerca)
• Initial oxidation of the Rh(110) surface: Ordered adsorption and surface oxide structures (Articolo in rivista) (Prodotto della ricerca)
• Self-consistent quantum mechanical model for the description of excitation energy transfers in molecules at interfaces (Articolo in rivista) (Prodotto della ricerca)
• Non-Gaussian energy landscape of a simple model for strong network-forming liquids: Accurate evaluation of the configurational entropy (Articolo in rivista) (Prodotto della ricerca)
• Quasielastic neutron scattering investigation of the pressure dependence of molecular motions in liquid water (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Knotting of random ring polymers in confined spaces (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Inelastic Takahashi hard-rod gas (Articolo in rivista) (Prodotto della ricerca)
• The rutile TiO2 (110) surface: Obtaining converged structural properties from first-principles calculations (Articolo in rivista) (Prodotto della ricerca)
• Localized versus delocalized excitations just above the 3d threshold in krypton clusters studied by Auger electron spectroscopy (Articolo in rivista) (Prodotto della ricerca)
• Low-temperature-induced swelling of a hydrophobic polymer: A lattice approach (Articolo in rivista) (Prodotto della ricerca)
• A novel method for evaluating the critical nucleus and the surface tension in systems with first order phase transition (Articolo in rivista) (Prodotto della ricerca)
• Viscoelasticity and Stokes-Einstein relation in repulsive and attractive colloidal glasses (Articolo in rivista) (Prodotto della ricerca)
• Numerically stable optimized effective potential method with balanced Gaussian basis sets (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Cluster-variation approximation for a network-forming lattice-fluid model (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Cauchy relation in relaxing liquids (Articolo in rivista) (Prodotto della ricerca)
• Dielectric tensor of tetracene single crystals: The effect of anisotropy on polarized absorption and emission spectra (Articolo in rivista) (Prodotto della ricerca)
• Analysis of methane-to-methanol conversion on clean and defective Rh surfaces (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Charge transport in disordered films of non-redox proteins (Articolo in rivista) (Prodotto della ricerca)
• Exciton self-trapping in tetrafluoro-dimethyl-aminoacridine single crystals (Articolo in rivista) (Prodotto della ricerca)
• Density functional theory for the photoionization dynamics of uracil (Articolo in rivista) (Prodotto della ricerca)
• A high-resolution near-edge x-ray absorption fine structure investigation of the molecular orientation in the pentacene/poly(3,4-ethylenedioxythiophene): poly(styrenesulfonate) pentacene/system (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Full configuration interaction approach to the few-electron problem in artificial atoms (Articolo in rivista) (Prodotto della ricerca)
• Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory (Articolo in rivista) (Prodotto della ricerca)
• The symmetry of single-molecule conduction (Articolo in rivista) (Prodotto della ricerca)
• Gel to glass transition in simulation of a valence-limited colloidal system (Articolo in rivista) (Prodotto della ricerca)
• Understanding the inelastic electron-tunneling spectra of alkanedithiols on gold (Articolo in rivista) (Prodotto della ricerca)
• K and mixed K+O adlayers on Rh(110) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Exact solution of a RNA-like polymer model on the Husimi lattice (Articolo in rivista) (Prodotto della ricerca)
• High frequency dynamics and structural relaxation process in liquid ammonia (Articolo in rivista) (Prodotto della ricerca)
• Understanding fragility in supercooled Lennard-Jones mixtures. I. Locally preferred structures (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Acidification of three-dimensional emeraldine polymers: Search for minimum energy paths from base to salt (Articolo in rivista) (Prodotto della ricerca)
• Theoretical and numerical study of the phase diagram of patchy colloids: Ordered and disordered patch arrangements (Articolo in rivista) (Prodotto della ricerca)
• Turbo charging time-dependent density-functional theory with Lanczos chains (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach (Articolo in rivista) (Prodotto della ricerca)
• Vibrational dynamics of permanently densified GeO2 glasses: Densification-induced changes in the boson peak (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Photoexcitation of (lih2)+ from selected initial states: A time dependent model (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Site-selected Auger electron spectroscopy of N2O (Articolo in rivista) (Prodotto della ricerca)
• Soft-x-ray photoemission spectroscopy and ab initio studies on the adsorption of NO2 molecules on defective multiwalled carbon nanotubes (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Lifetime of reactive scattering resonances: Q-matrix analysis and angular momentum dependence for the F+H2 reaction by the hyperquantization algorithm (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Effects of nuclear dynamics in the low kinetic energy Auger spectra of CO and CO2 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Overlapping resonances and Regge oscillations in the state-to-state integral cross sections of the F+H2 reaction. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Exact state-to-state quantum dynamics of the F+HD ’ HF(v'=2) + D reaction on model potential energy surfaces (Articolo in rivista) (Prodotto della ricerca)
• Direct evaluation of the lifetime matrix by the hyperquantization algorithm: Narrow resonances in the F + H2 reaction dynamics and their splitting for nonzero angular momentum (Articolo in rivista) (Prodotto della ricerca)
• Photoabsorption and S 2p photoionization of the SF(6) molecule: Resonances in the excitation energy range of 200-280 eV (Articolo in rivista) (Prodotto della ricerca)
• Radiationless decay in the region of the 2t(2g) and 4e(g) resonances in SF(6) (Articolo in rivista) (Prodotto della ricerca)
• Valence-band electronic structure of iron phthalocyanine: An experimental and theoretical photoelectron spectroscopy study (Articolo in rivista) (Prodotto della ricerca)
• A multicentric approach to the calculation of nondipolar effects in molecular photoemission (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Spin-orbit effects in the photoabsorption of WAu12 and MoAu12: A relativistic time dependent density functional study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Random sequential adsorption and diffusion of dimers and k-mers on a square lattice (Articolo in rivista) (Prodotto della ricerca)
• Ethene stabilization on Cu(111) by surface roughness (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Exact quantum calculations of the kinetic isotope effect: Cross sections and rate constants for the F + HD reaction and role of tunnelling (Articolo in rivista) (Prodotto della ricerca)
• A Grund Level Interpretation of the dielectric behavior of diluted alcohol-in-carbon tetrachloride mixtures (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Locally heterogeneous dynamics in miscible blends of poly(methyl methacrylate) and poly(vinylidene fluoride) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Global optimization of bimetallic cluster structures. I. Size-mismatched Ag-Cu, Ag-Ni, and Au-Cu systems (Articolo in rivista) (Prodotto della ricerca)
• Combined density functional/polarizable continuum model study of magnetochiral birefringence: Can theory and experiment be brought to agreement? (Articolo in rivista) (Prodotto della ricerca)
• Evaluation of phenomenological one-phase criteria for the melting and freezing of softly repulsive particles (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A mean field analysis of the static dielectric behavior of linear (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Vibrational and configurational heat capacity of poly(vinyl acetate) from dynamic measurements (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Heat capacity of water in nanopores (Articolo in rivista) (Prodotto della ricerca)
• Thermodynamic functions of water and ice confined to 2 nm radius pores (Articolo in rivista) (Prodotto della ricerca)
• Quantum molecular dynamics study of water on TiO2(110) surface (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Anomalous melting behavior under extreme conditions: Hard matter turning \"soft\" (Articolo in rivista) (Prodotto della ricerca)
• An entropy-based approach to the freezing of the generalized exponential model. (Articolo in rivista) (Prodotto della ricerca)
• Anomalous phase behavior in a model fluid with only one type of local structure (Articolo in rivista) (Prodotto della ricerca)
• An extended model of liquid bridging (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Nanoscale organization in piperidinium-based room temperature ionic liquids (Articolo in rivista) (Prodotto della ricerca)
• Structures of metal nanoparticles adsorbed on MgO(001) (II): Pt and Pd (Articolo in rivista) (Prodotto della ricerca)
• Validation of density-functional versus density-functional+$U$ approaches for oxide ultrathin films (Articolo in rivista) (Prodotto della ricerca)
• Oxidation states of graphene: Insights from computational spectroscopy (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Specific heat relaxation of an alcohol and implications for dielectric comparison (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Damped response theory description of two-photon absorption (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Potential energy surface, bound states and rotationally inelastic cross sections of the He-CH4 system. A theoretical investigation (Articolo in rivista) (Prodotto della ricerca)
• A few simple rules governing hydrogenation of graphene dots (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Photophysics of an electrophosphorescent platinum(II) porphyrin in solid films (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Liquid structure of 1-alkyl-3-methylimidazolium-hexafluorophosphates by wide angle x-ray and neutron scattering and molecular dynamics (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Ruelle-Takens-Newhouse scenario in reaction-diffusion-convection system (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Low temperature Raman spectra of hydrogen in simple and binary clathrate hydrates (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Equilibrium self-assembly of colloids with distinct interaction sites: Thermodynamics, percolation, and cluster distribution functions (Articolo in rivista) (Prodotto della ricerca)
• Simulation of the plastic behavior of amorphous glassy bis-phenol-A-plycarbonate (Articolo in rivista) (Prodotto della ricerca)
• Effect of the monomer structure on the dynamics of semidilute polyalkylmethacrylate solutions: A quasielastic light and neutron scattering investigation (Articolo in rivista) (Prodotto della ricerca)
• Monte Carlo simulation and phase behavior of nonadditive hard-core mixtures in two dimensions (Articolo in rivista) (Prodotto della ricerca)
• Cross-over among structural motifs in transition and noble-metal clusters (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Statistical entropy and density maximum anomaly in liquid water (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Global optimization of bimetallic cluster structures. II. Size-matched Ag-Pd, Ag-Au, and Pd-Pt systems (Articolo in rivista) (Prodotto della ricerca)
• Femtosecond study on the isomerization dynamics of NK88: I. Excited-state dynamics (Articolo in rivista) (Prodotto della ricerca)
• Spontaneous liquifaction of isomerizable molecular crystals. (Articolo in rivista) (Prodotto della ricerca)
• Phase diagram of Gaussian-core nematics (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Reference interaction site model and molecular dynamics study of structure and thermodynamics of methanol (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Excess compressibility in binary liquid mixtures (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Endothermic freezing on heating and exothermic melting on cooling (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Structural motifs, mixing and segregation effects in 38-atom binary clusters (Articolo in rivista) (Prodotto della ricerca)
• Configurational specific heat of molecular liquids by modulated calorimetry (Articolo in rivista) (Prodotto della ricerca)
• Toward an effective yet reliable many-body computation of magnetic couplings in bisnitronyl nitroxide biradicals (Articolo in rivista) (Prodotto della ricerca)
• A time-dependent quantum dynamics investigation of the guanine-cytosine system: a six dimensional model (Articolo in rivista) (Prodotto della ricerca)
• Structures of metal nanoparticles adsorbed on MgO(001) (I): Ag and Au (Articolo in rivista) (Prodotto della ricerca)
• Structure of gas-phase Ag--Pd nanoclusters: A computational study (Articolo in rivista) (Prodotto della ricerca)
• Scaling of local density correlations in a fluid close to freezing (Articolo in rivista) (Prodotto della ricerca)
• Communication: High-frequency acoustic excitations and boson peak in glasses: A study of their temperature dependence (Articolo in rivista) (Prodotto della ricerca)
• The two-dimensional cobalt oxide (9x2) phase on Pd(100) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• 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 nuclear electric quadrupole moment of gold (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Ground state potential energy surfaces and bound states of M-He dimers (M=Cu,Ag,Au): A theoretical investigation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Magnetic properties of cobalt ferrite-silica nanocomposites prepared by a sol-gel autocombustion technique (Articolo in rivista) (Prodotto della ricerca)
• Spontaneous dissociation of a conjugated molecule on the Si(100) surface (Articolo in rivista) (Prodotto della ricerca)
• Anisotropy of the angular distribution of fragment ions in dissociative double photoionization of N2O molecules in the 30-50 eV energy range. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The dissociation energy of the new diatomic molecules SiPb and GePb (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Potential energy constrained molecular dynamics simulations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Formumation of improved basis sets for the study of polymer dynamics through diffusion theory methods (Articolo in rivista) (Prodotto della ricerca)
• VARICELLA: a variable-cell direct space method for structure determination from powder diffraction data (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Electronic properties of a pure and sodium-doped C-70 single layer adsorbed on Al polycrystalline surface (Articolo in rivista) (Prodotto della ricerca)
• Microsolvation effects on the À* À electronic transitions in simple aromatic chromophores: The role of the Slater-type Gaussian orbitals in the complete active space self-consistent field approach (Articolo in rivista) (Prodotto della ricerca)
• High temperature structures and orientational disorder in compressed solid nitrogen (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Interaction between like-charged polyelectrolyte-colloid complexes in electrolyte solutions: A Monte Carlo simulation study in the Debye–Hückel approximation (Articolo in rivista) (Prodotto della ricerca)
• Metallization of the C-60/Rh(100) interface revealed by valence photoelectron spectroscopy and density functional theory calculations (Articolo in rivista) (Prodotto della ricerca)
• Thermodynamic, electronic and structural properties of Cu/CeO2 surfaces and interfaces from first-principles DFT plus U calculations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Composition dependence and the nature of endothermic freezing and exothermic melting. (Articolo in rivista) (Prodotto della ricerca)
• Heat capacity of tetrahydrofuran clathrate hydrate and of its components, and the clathrate formation from supercooled melt. (Articolo in rivista) (Prodotto della ricerca)
• Phase diagram of softly repulsive systems: The Gaussian and inverse-power-law model potentials (Articolo in rivista) (Prodotto della ricerca)
• Phenomenological model for the confined dynamics in semicrystalline polymers: the multiple alpha relaxation in cold crystallized polyethylene terephthalate (Articolo in rivista) (Prodotto della ricerca)
• Ab initio study of the one- and two-photon circular dichroism of R-(+)-3-methyl-cyclopentanone (Articolo in rivista) (Prodotto della ricerca)
• Simulation and Reference Interaction Site Model theory of methanol and carbon tetrachloride mixtures (Articolo in rivista) (Prodotto della ricerca)
• Fermi interaction between the nu1 and the nu2+4nus bands of ArDN2+. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Predicting atomic dopant solvation in Helium clusters: the MgHen case (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The impact of the actual geometrical structure of a thermoelectric material on its electronic transport properties. The case of doped skutterudite systems (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Interaction of atomic hydrogen with the b-SiC(100) 3x2 surface and subsurface (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Symmetry breaking effect in the ferrocene electronic structure by hydrocarbon-monosubstitution: An experimental and theoretical study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Structure of liquid n-hexane (Articolo in rivista) (Prodotto della ricerca)
• Numerical determination of the exponents controlling the relationship between time, length and temperature in glass-forming liquids (Articolo in rivista) (Prodotto della ricerca)
• Absolute measurement of the S(0) and S(1) lines in the electric quadrupole fundamental band of D2 around 3 µm (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Spectroscopic measurements of SO₂ line parameters in the 9.2 θm atmospheric region and theoretical determination of self-broadening coefficients (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• In situ investigation of the early stage of TiO(2) epitaxy on (001) SrTiO(3) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• One- and two-photon spectroscopy of highly excited states of alkali-metal atoms on helium nanodroplets (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• N 1s photoelectron angular distributions from fixed-in-space NO2 molecules: Stereodynamics and symmetry considerations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Spin-transport selectivity upon Co adsorption on antiferromagnetic graphene nanoribbons (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Frozen density embedding with hybrid functionals (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Dissociative double photoionization of N-2 using synchrotron radiation: Appearance energy of the N2+ dication (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Direct role of surface oxygen vacancies in visible light emission of tin dioxide nanowires (Articolo in rivista) (Prodotto della ricerca)
• The C 1s and N 1s near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase (Articolo in rivista) (Prodotto della ricerca)
• Anomaly of the rotational nonergodicity parameter of glass formers probed by high field electron paramagnetic resonance (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)
• 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) (Prodotto della ricerca)
• Mode selective tunnelling dynamics observed by high resolution spectroscopy of the bending fundamentals of 14ND2H and 14NH2D (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Core-shell photoabsorption and photoelectron spectra of gas-phase pentacene: experiment and theory (Articolo in rivista) (Prodotto della ricerca)
• The umbrella motion of core-excited CH3 and CD3 methyl radicals (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Electronic structure and bonding of HBeLi, HMgLi and HCaLi in their bent equilibrium geometries (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Threshold-photoelectron-spectroscopy-coincidence study of the double photoionization of HBr (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A Polarizable Continuum Model for molecules at diffuse interfaces (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Hydrophobic hydration of tert-butyl alcohol studied by Brillouin light and inelastic ultraviolet scattering (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Solid state protein monolayers: Morphological, conformational, and functional properties (Articolo in rivista) (Prodotto della ricerca)
• Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Kinetics of chemical ordering in a Ag-Pt nanoalloy particle via first-principles simulations (Articolo in rivista) (Prodotto della ricerca)
• 'The He + H2+---> HeH+ + H reaction: ab-initio Study of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy range anc comparison with the experiments '. (Articolo in rivista) (Prodotto della ricerca)
• Acoustic excitations in glassy sorbitol and their relation with the fragility and the boson peak (Articolo in rivista) (Prodotto della ricerca)
• Computational strategies for a four-component Dirac-Kohn-Sham program: Implementation and first applications (Articolo in rivista) (Prodotto della ricerca)
• Molecular-beam study of the ammonia-noble gas systems: Characterization of the isotropic interaction and insights into the nature of the intermolecular potential (Articolo in rivista) (Prodotto della ricerca)
• Crystallization of tetrahedral patchy particles in silico (Articolo in rivista) (Prodotto della ricerca)
• Quantitative description of the self-assembly of patchy particles into chains and rings (Articolo in rivista) (Prodotto della ricerca)
• Fluid-fluid and fluid-solid transitions in the Kern-Frenkel model from Barker-Henderson thermodynamic perturbation theory (Articolo in rivista) (Prodotto della ricerca)
• Re-entrant phase behaviour of network fluids: A patchy particle model with temperature-dependent valence (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Simulation and theory of a model for tetrahedral colloidal particles (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Metal oxidation state effect in photoionization of gasphase metal halides (Articolo in rivista) (Prodotto della ricerca)
• 2-amino-1-propanol versus 1-amino-2-propanol: Valence band and C 1s core-level photoelectron spectra (Articolo in rivista) (Prodotto della ricerca)
• Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study. (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Hydration of cyanin dyes (Articolo in rivista) (Prodotto della ricerca)
• Electronic structure of aromatic amino acids studied by soft X-ray spectroscopy (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)
• Reactivity and deconstruction of the (1x2)-Rh(110) surface studied by scanning tunneling microscopy (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Dynamics of the O induced reconstruction of the Rh(110) surface: A scanning tunnelling microscopy study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Phase diagram and structural properties of a simple model for one-patch particles (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Collective density fluctuations of DNA hydration water in the time-window below 1ps (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Adsorption modes of cysteine on Au(111): Thiolate, amino-thiolate, disulfide (Articolo in rivista) (Prodotto della ricerca)
• Localized exchange-correlation potential from second-order self-energy for accurate Kohn-Sham energy gap (Articolo in rivista) (Prodotto della ricerca)
• Low-lying electronic states of HBr2+ (Articolo in rivista) (Prodotto della ricerca)
• Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models (Articolo in rivista) (Prodotto della ricerca)
• Radiative and nonradiative decay rates of a molecule close to a metal particle of complex shape (Articolo in rivista) (Prodotto della ricerca)
• Ab initio electronic and optical spectra of free-base porphyrins: the role of electronic correlation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Functional K-doping of eumelanin thin films: Density functional theory theory and soft x-ray spectroscopy experiments in the frame of the macrocyclic protomolecule model (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Importance of semicore states in GW calculations for simulating accurately the photoemission spectra of metal phthalocyanine molecules (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A periodic charge-dipole electrostatic model: Parametrization for silver slabs (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) (Prodotto della ricerca)
• Structure factors in granular experiments with homogeneous fluidization (Articolo in rivista) (Prodotto della ricerca)
• Prediction of the effects of constitutive viscoelasticity on stress-diffusion coupling in gels (Articolo in rivista) (Prodotto della ricerca)
• Ab initio determination of coarse-grained interactions in double-stranded DNA (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Electron density fitting for the Coulomb problem in relativistic density-functional theory (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Semiflexible polymers under external fields confined to two dimensions (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Thermodynamic scaling of alpha-relaxation time and viscosity stems from the Johari-Goldstein beta-relaxation or the primitive relaxation of the coupling model (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Orientational and translational correlations of liquid methane over the nanometer-picosecond scales by molecular dynamics simulation and inelastic neutron scattering (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• From caging to Rouse dynamics in polymer melts with intramolecular barriers: A critical test of the mode coupling theory (Articolo in rivista) (Prodotto della ricerca)
• The vibrational density of states of a disordered gel model (Articolo in rivista) (Prodotto della ricerca)
• Nucleation barriers in tetrahedral liquids spanning glassy and crystallizing regimes (Articolo in rivista) (Prodotto della ricerca)
• Photoionization energetics and dynamics of gas-phase SnCl2 by synchrotron radiation photoemission and configuration interaction calculations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Debye to non-Debye scaling of the Boson peak dynamics: critical behavior and local disorder in vitreous germania (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Adsorption geometry, conformation, and electronic structure of 2H-octaethylporphyrin on Ag(111) and Fe metalation in ultra high vacuum (Articolo in rivista) (Prodotto della ricerca)
• Electronic structure of copper phthalocyanine: An experimental and theoretical study of occupied and unoccupied levels (Articolo in rivista) (Prodotto della ricerca)
• Vibrational state dependence of beta and D asymmetry parameters: The case of the highest occupied molecular orbital photoelectron spectrum of methyl-oxirane (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Valence photoionization dynamics in circular dichroism of chiral free molecules: The methyl-oxirane (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• (10x2) strained reconstruction induced by oxygen adsorption on the Rh(110) surface (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Electronic states of CuPc chains on the Au(110) surface (Articolo in rivista) (Prodotto della ricerca)
• Pressure dependence of the large-scale structure of water (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Electronic properties of metal-molecule-metal systems at zero bias: A periodic density functional study (Articolo in rivista) (Prodotto della ricerca)
• Electronic excitation energies of molecules in solution within continuum solvation models: Investigating the discrepancy between state-specific and linear-response methods (Articolo in rivista) (Prodotto della ricerca)
• Spatio-temporal anomalous diffusion in heterogeneous media by nuclear magnetic resonance (Articolo in rivista) (Prodotto della ricerca)
• Fluorescence intermittency in blinking quantum dots: Renewal or slow modulation? (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• One- and two-photon spectroscopy of highly excited states of alkali-metal atoms on helium nanodroplets (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Microwave spectroscopy of hydroquinone: The rotational spectrum of the c is conformer (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The structure of liquid N-methyl pyrrolidone probed by x-ray scattering and molecular simulations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• First principle evaluation of the chiroptical activity of the di-phenyl-diazene derivatives (Articolo in rivista) (Prodotto della ricerca)
• Resonant Auger spectroscopy at the carbon and nitrogen K-edges of pyrimidine (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• 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)
• Effects of the covalent linker groups on the spin transport properties of single nickelocene molecules attached to single-walled carbon nanotubes (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Radiowave dielectric investigation of water confined in channels of carbon nanotubes (Articolo in rivista) (Prodotto della ricerca)
• Entropy production in non-equilibrium fluctuating hydrodynamics (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Dynamic relaxation of a liquid cavity under amorphous boundary conditions (Articolo in rivista) (Prodotto della ricerca)
• Tuning effective interactions close to the critical point in colloidal suspensions (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Experimental and theoretical analysis of the rotational Raman spectrum of hydrogen molecules in clathrate hydrates (Articolo in rivista) (Prodotto della ricerca)
• High pressure synthesis and in situ Raman spectroscopy of H_2 and HD clathrate hydrates (Articolo in rivista) (Prodotto della ricerca)
• Properties of patchy colloidal particles close to a surface: A Monte Carlo and density functional study (Articolo in rivista) (Prodotto della ricerca)
• The electronic structure of gas phase croconic acid compared to the condensed phase: More insight into the hydrogen bond interaction (Articolo in rivista) (Prodotto della ricerca)
• Hyperfine effects on spectral line shape. II. The case DCO⁺-He (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Hyperfine effects on collisional line shape. I. A self-consistent set of equations (Articolo in rivista) (Prodotto della ricerca)
• Static correlations functions and domain walls in glass-forming liquids: The case of a sandwich geometry (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Self-affine silver films and surface-enhanced Raman scattering: Linking spectroscopy to morphology (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Unveiling the complex glassy dynamics of square shoulder systems: Simulations and theory (Articolo in rivista) (Prodotto della ricerca)
• Computing the phase diagram of binary mixtures: A patchy particle case study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Dynamics in nonentangled concentrated polymers solutions. III. Exact calculations of the frequency dependent relaxation times and normal mode autocorrelation function to first order in concentrations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• ASYMMETRIC ADIABATIC CORRECTION TO THE ROTATION-VIBRATION LEVELS OF H2D+ AND D2H+ (Articolo in rivista) (Prodotto della ricerca)
• Molecular orientation of CN adsorbed on Pd(110) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Infrared spectroelectrochemical investigations on the doping of soluble poly(isothianaphthene methine) (PIM) (Articolo in rivista) (Prodotto della ricerca)
• Nuclear Coherence-Transfer Echoes in Pulsed EPR (Articolo in rivista) (Prodotto della ricerca)
• Identification of slow molecular order parameters for Markov model construction (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Communication: Kinetics of chemical ordering in Ag-Au and Ag-Ni nanoalloys (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A comprehensive photoabsorption, photoionization, and shake-up excitation study of the C 1s cross section of benzene (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Auger decay of the molecular field split S 2p core excited states in HS radical (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The vibrationally resolved participator Auger spectra of selectively excited C 1s(2sigma)-12pi1 vibrational states in carbon monoxide (Articolo in rivista) (Prodotto della ricerca)
• A ground level interpretation of the dielectric behavior of diluted alcohol-in-carbon tetrachloride mixtures (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Volume crossover in deeply supercooled water adiabatically freezing under isobaric conditions (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The impact of hydration water on the dynamics of side chains of hydrophobic peptides: From dry powder to highly concentrated solutions (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• C70 adsorbed on Cu(111): metallic character and molecular orientation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• POLARIZED RESONANT RAMAN-SCATTERING OF CIS POLYACETYLENE (Articolo in rivista) (Prodotto della ricerca)
• Resonant Raman spectra of soluble trans polyacetylene (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• X-ray photoelectron spectroscopy and x-ray absorption near edge structure study of copper sites hosted at the internal surface of ZSM-5 zeolite: A comparison with quantitative and energetic data on the CO and NH3 adsorption (Articolo in rivista) (Prodotto della ricerca)
• The effect of site-specific isotopic substitution on transport coefficient of liquid methanol (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Atoms in molecules. I. A charge conservation rule for taking into account the 'orthogonality hole' (Articolo in rivista) (Prodotto della ricerca)
• On the ab initio evaluation of Hubbard parameters. I. The analytical approach in the absence of orbital relaxation (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• On the ab initio evaluation of Hubbard parameters. II. The kappa-(BEDT-TTF)_2Cu[N(CN)_2]Br crystal (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Molecular alignment of ammonia studied by electron-ion-ion coincidence spectroscopy (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The gas phase L2,3VV Auger electron spectra of chlorine in XCl (X=H, D, Li, Na, K) molecules (Articolo in rivista) (Prodotto della ricerca)
• One-electron versus multielectron effects in the near-threshold C 1s photoionization of acetylene (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A periodic charge-dipole electrostatic model. II. A kinetic-exchange-correlation correction (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Immobilization of [60]fullerene on silicon surfaces through a calix[8]arene layer (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Conformational isomerisms and nano-aggregation in substituted alkylammonium nitrates ionic liquids: An x-ray and computational study of 2-methoxyethylammonium nitrate (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Branching points in the low-temperature dipolar hard sphere fluid (Articolo in rivista) (Prodotto della ricerca)
• Experimental inelastic neutron scattering spectrum of hydrogen hexagonal clathrate-hydrate compared with rigorous quantum simulations (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Nucleation of quantized vortex rings in He4 nanodroplets (Articolo in rivista) (Prodotto della ricerca)
• INFRARED-SPECTROSCOPY OF CARBO-IONS .4. THE A2-PI-U-X2-SIGMA-G+ ELECTRONIC-TRANSITION OF C-2- (Articolo in rivista) (Prodotto della ricerca)
• Spectroscopically determined Born-Oppenheimer and adiabatic surfaces for H-3(+), H2D+, D2H+, and D-3(+) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Semilocal and hybrid density embedding calculations of ground-state charge-transfer complexes (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The dynamics of the internal phonons tris(quinolin-8-olato) aluminum(III) in crystalline beta-phase (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The polarized infrared and Raman spectra of alpha-T6 single crystal: An experimental and theoretical study (Articolo in rivista) (Prodotto della ricerca)
• Vibrational relaxation in pyridine upon supersonic expansion (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Elastic Incoherent Neutron Scattering on Homologous Disaccharides/H2O Mixtures (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Validation of self-consistent hybrid density functionals for the structural and electronic characteristics of organic pi-radicals (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Core localization and sigma* delocalization in the O 1s core-excited sulfur dioxide molecule (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Auger decay of the dissociating core-excited states in the HCl and DCl molecules (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Communication: An extended model of liquid bridging (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Peptide dynamics by molecular dynamics simulation and diffusion theory method with improved basis sets (Articolo in rivista) (Prodotto della ricerca)
• Electron-vibration energy exchange models in nitrogen-containing plasma flows (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Relaxation of rotational-vibrational energy and volume viscosity in H-H2 mixtures (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Energy-level alignment in organic dye-sensitized TiO₂ from GW calculations (Articolo in rivista) (Prodotto della ricerca)
• Frozen density embedding with non-integer subsystems' particle numbers (Articolo in rivista) (Prodotto della ricerca)
• Effective interactions between soft-repulsive colloids: Experiments, theory, and simulations (Articolo in rivista) (Prodotto della ricerca)
• The effect of step geometry in copper oxidation by hyperthermal O-2 molecular beam: Cu(511) vs Cu(410) (Articolo in rivista) (Prodotto della ricerca)
• Spectroscopic and thermodynamic properties of molecular hydrogen dissolved in water at pressures up to 200 MPa (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Defects and strain enhancements of second-harmonic generation in Si/Ge superlattices (Articolo in rivista) (Prodotto della ricerca)
• Effective electrodiffusion equation for non-uniform nanochannels (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Lattice Boltzmann method for mixtures at variable Schmidt number (Articolo in rivista) (Prodotto della ricerca)
• Dynamics of the time-resolved stimulated Raman scattering spectrum in presence of transient vibronic inversion of population on the example of optically excited trans-beta-apo-8 '-carotenal (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Excess volume and heat of mixing in Cu-Ti liquid mixture (Articolo in rivista) (Prodotto della ricerca)
• Nuclear spin circular dichroism (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Erratum: Thermodynamic properties of bulk and confined water (J. Chem. Phys.(2014) 141 (18C504)) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Kohn-Sham orbitals and potentials from quantum Monte Carlo molecular densities (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Quantum Gibbs ensemble Monte Carlo (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Modeling opto-electronic properties of a dye molecule in proximity of a semiconductor nanoparticle (Articolo in rivista) (Prodotto della ricerca)
• Hydration and rotational diffusion of levoglucosan in aqueous solutions (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)
• An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane (Articolo in rivista) (Prodotto della ricerca)
• The cavity electromagnetic field within the polarizable continuum model of solvation (Articolo in rivista) (Prodotto della ricerca)
• Approximate treatment of semicore states in GW calculations with application to Au clusters (Articolo in rivista) (Prodotto della ricerca)
• Off-resonance photoemission dynamics studied by recoil frame F1s and C1s photoelectron angular distributions of CH3F (Articolo in rivista) (Prodotto della ricerca)
• Shape and area fluctuation effects on nucleation theory (Articolo in rivista) (Prodotto della ricerca)
• Structural, electronic and vibrational properties of N,N '-1H,1H-perfluorobutyl dicyanoperylenecarboxydiimide (PDI-FCN2) crystal (Articolo in rivista) (Prodotto della ricerca)
• Compressed correlation functions and fast aging dynamics in metallic glasses (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Surface tension and density of Si-Ge melts (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Volume properties and spectroscopy: A terahertz Raman investigation of hen egg white lysozyme (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Vibrationally resolved high-resolution NEXAFS and XPS spectra of phenanthrene and coronene (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Optical Kerr effect of liquid and supercooled water: The experimental and data analysis perspective (Articolo in rivista) (Prodotto della ricerca)
• Charge-displacement analysis for excited states (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Erratum: Photofragmentation spectra of halogenated methanes in the VUV photon energy range (Journal of Chemical Physics (2014) 140 (184307)) (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Photofragmentation spectra of halogenated methanes in the VUV photon energy range (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Hexatic phase and cluster crystals of two-dimensional GEM4 spheres (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• A density functional theory study of magneto-electric Jones birefringence of noble gases, furan homologues, and mono-substituted benzenes (Articolo in rivista) (Prodotto della ricerca)
• Photo-driven oxidation of water on alpha-Fe2O3 surfaces: An ab initio study (Articolo in rivista) (Prodotto della ricerca)
• Communication: Nuclear quadrupole moment-induced Cotton-Mouton effect in noble gas atoms (Articolo in rivista) (Prodotto della ricerca)
• Ab initio study of excited state electronic circular dichroism. Two prototype cases: Methyl oxirane and R-(+)-1,1 '-bi(2-naphthol) (Articolo in rivista) (Prodotto della ricerca)
• Hydrogen migration in formation of NH(A 3Pi) radicals radicals via superexcited states in photodissociation of isoxazole molecules (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Morphology and local organization of water-containing (1R,2S)-dodecyl(2-hydroxy-1-methyl-2-phenylethyl)dimethylammonium bromide reverse micelles dispersed in toluene (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Stress effects on the elastic properties of amorphous polymeric materials (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Accurate molecular structures and infrared spectra of trans-2,3-dideuterooxirane, methyloxirane, and trans-2,3-dimethyloxirane (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) (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) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Including screening in van der Waals corrected density functional theory calculations: The case of atoms and small molecules physisorbed on graphene (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Wertheim and Bjerrum-Tani-Henderson theories for associating fluids: A critical assessment (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Minimum energy pathways via quantum Monte Carlo (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Boundary based on exchange symmetry theory for multilevel simulations. I. Basic theory (Articolo in rivista) (Prodotto della ricerca)
• Shortcomings of the standard Lennard-Jones dispersion term in water models, studied with force matching (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Ab initio parameterization of an all-atom polarizable and dissociable force field for water (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Photoelectron spectra and structures of three cyclic dipeptides: PhePhe, TyrPro, and HisGly (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Communication: Electronic band gaps of semiconducting zig-zag carbon nanotubes from many-body perturbation theory calculations (Articolo in rivista) (Prodotto della ricerca)
• Density functional theory for molecular multiphoton ionization in the perturbative regime (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Rattler model of the boson peak at silica surfaces (Articolo in rivista) (Prodotto della ricerca)
• Space- and time-dependent quantum dynamics of spatially indirect excitons in semiconductor heterostructures (Articolo in rivista) (Prodotto della ricerca)
• Time-resolved study of excited states of N-2 near its first ionization threshold (Articolo in rivista) (Prodotto della ricerca)
• The first jamming crossover: Geometric and mechanical features (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Magnetic properties and hyperfine interactions in Cr-8, Cr7Cd, and Cr7Ni molecular rings from F-19-NMR (Articolo in rivista) (Prodotto della ricerca)
• Periodic subsystem density-functional theory (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Ag-Cu catalysts for ethylene epoxidation: Selectivity and activity descriptors (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Communication: Striking dependence of diffusion kinetics in Ag-Cu nanoalloys upon composition and quantum effects (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Study of the B1-B2 transition in colloidal clusters (Articolo in rivista) (Prodotto della ricerca)
• Thermodynamic properties of bulk and confined water (Articolo in rivista) (Prodotto della ricerca)
• The influence of water on protein properties (Articolo in rivista) (Prodotto della ricerca)
• Correlation between structure and rheology of a model colloidal glass (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Photoionization energetics and dynamics of gas-phase SnCl2 by synchrotron radiation photoemission and configuration interaction calculations (Articolo in rivista) (Prodotto della ricerca)
• Imaginary time correlations and the phaseless auxiliary field quantum Monte Carlo (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Spin transport properties of single metallocene molecules attached to single-walled carbon nanotubes via nickel adatoms (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Observable-dependence of the effective temperature in off-equilibrium diatomic molecular liquids (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• From square-well to Janus: Improved algorithm for integral equation theory and comparison with thermodynamic perturbation theory within the Kern-Frenkel model (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Hydration properties of small hydrophobic molecules by Brillouin light scattering (Articolo in rivista) (Prodotto della ricerca)
• A fingerprint of surface-tension anisotropy in the free-energy cost of nucleation (Articolo in rivista) (Prodotto della ricerca)
• Van der Waals interactions in density functional theory by combining the quantum harmonic oscillator-model with localized Wannier functions (Articolo in rivista) (Prodotto della ricerca)
• Boundary based on exchange symmetry theory for multilevel simulations. II. Multiple time scale approach (Articolo in rivista) (Prodotto della ricerca)
• Water adsorption and dissociation on alpha-Fe2O3(0001): PBE+U calculations (Articolo in rivista) (Prodotto della ricerca)
• Intramolecular photoelectron diffraction in the gas phase (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Recoil frame photoelectron angular distributions of BF3: A sensitive probe of the shape resonance in the F 1s continuum (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Elasticity of flexible and semiflexible polymers with extensible bonds in the Gibbs and Helmholtz ensembles (Articolo in rivista) (Prodotto della ricerca)
• Optical properties of an organic dye from time-dependent density functional theory with explicit solvent: The case of alizarin (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• O1s photoionization dynamics in oriented NO2 (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Structural properties and phase transitions in a silica clathrate (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Boundary based on exchange symmetry theory for multilevel simulations. I. Basic theory (vol 139, 044120, 2013) (Articolo in rivista) (Prodotto della ricerca)
• HOMO-LUMO transitions in solvated and crystalline picene (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• Aging in short-ranged attractive colloids: A numerical study (Articolo in rivista) (http://www.cnr.it/ontology/cnr/individuo/prodotto/TIPO1101)
• The ground state spectroscopic parameters and molecular geometry of SbH3 (Articolo in rivista) (Prodotto della ricerca)