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PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Rivista
Codice:
E131771
ISSN:
1463-9076
Dati Generali
Dati Generali
Pubblicazioni (181)
Pulisci
Ordina Pubblicazioni:
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(CD3CN)2H+ adducts in anhydrous H3PW12O40: a FTIR study
Articolo
A Rate Expression for Enzymatic Reactions. The Dynamical Relation between Coupled Oscillators at the Active Site and the Rate Enhancement of Enzyme-Catalysed Processes
Articolo
A UV-crosslinked polymer electrolyte membrane for quasi-solid dye-sensitized solar cells with excellent efficiency and durability
Articolo
A computational study of the negative LiIn modified anode and its interaction with β-Li3PS4 solid–electrolyte for battery applications
Articolo
A multi-technique comparison of the electronic properties of pristine and nitrogen-doped polycrystalline SnO2
Articolo
A quantum mechanical study of dehydration vs. decarbonylation of formamide catalysed by amorphous silica surfaces
Articolo
A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO3 perovskite
Articolo
ADSORPTION OF GLYCINE ON THE ANATASE (101) SURFACE: AN AB INITIO STUDY
Articolo
Ab initio modeling of protein/biomaterial interactions: competitive adsorption between glycine and water onto hydroxyapatite surfaces
Articolo
Ab initio molecular dynamics study of the hydration of Li+, Na+ and K+ in a montmorillonite model. Influence of isomorphic substitution
Articolo
Ab-initio study of the cation vacancy at the surface and in the bulk MgO
Articolo
Acetonitrile adsoption as an IR spectroscopic probe for surface acidity/basicity of pure and modified zirconias
Articolo
Acetonitrile as probe molecule for an integrated H-1 NMR and FTIR study of zeolitic Bronsted acidity: Interaction with zeolites H-ferrierite and H-beta
Articolo
Additive coloring of thin, single crystalline MgO(001) films
Articolo
Adducts of alkali-metal ions with the C equivalent to C triple bond: an experimental and ab initio study
Articolo
Adsorption of CS on MgO microcrystals: formation of a S-doped MgO surface
Articolo
Adsorption of HCN on cosmic silicates: a periodic quantum mechanical study
Articolo
Adsorption properties of HKUST-1 toward hydrogen and other small molecules monitored by IR
Articolo
Affinity of hydroxyapatite (001) and (010) surfaces to formic and alendronic acids: a quantum-mechanical and infrared study
Articolo
Alkyne polymerization on the titanosilicate molecular sieve ETS-10
Articolo
Amino acid encapsulation in zeolite MOR: Effect of spatial confinement
Articolo
Assessing thermochemical properties of materials through ab initio quantum-mechanical methods: The case of α-Al2O3
Articolo
Assignment of IR spectra of ethanol at Brønsted sites of H-ZSM-5 to monomer adsorption using a Fermi resonance model
Articolo
Binding energies of ethanol and ethylamine on interstellar water ices: synergy between theory and experiments
Articolo
Bright photoluminescent hybrid mesostructured silica nanoparticles
Articolo
CO2 adsorption on different organo-modified SBA-15 silicas: A multidisciplinary study on the effects of basic surface groups
Articolo
Cation-carbon stretching vibration of adducts formed upon CO adsorption on alkaline zeolites
Articolo
Characterization of Fe sites in Fe-zeolites by FTIR spectroscopy of adsorbed NO: are the spectra obtained in Static vacuum and Dynamic flow set-ups comparable?
Articolo
Charge transfer modulation in charge transfer co-crystals driven by crystal structure morphology
Articolo
Chromocene in porous polystyrene: an example of organometallic chemistry in confined spaces
Articolo
Combining Raman and infrared spectroscopy as a powerful tool for the structural elucidation of cyclodextrin-based polymeric hydrogels
Articolo
Comparative IR and 1H-MAS NMR study of adsorption of CD3 CN on zeolite H-Beta: evidence of the presence of two families of bridged Bronsted sites
Articolo
Comparative study of singlet oxygen production by photosensitiser dyes encapsulated in silicone: towards rational design of anti-microbial surfaces
Articolo
Complexes of peracetylated cyclodextrin in a non-aqueous aprotic medium: the role of residual water
Articolo
Computational investigation of the photoinduced homolytic dissociation of water in the pyridine–water complex
Articolo
Connecting chloride solvation with hydration in deep eutectic systems
Articolo
Conversion of methanol over 10-ring zeolites with differing volumes at channel intersections: comparison of TNU-9, IM-5, ZSM-11 and ZSM-5
Articolo
Cooperative effects at water-crystalline silica interfaces strengthen surface silanol hydrogen bonding. An ab initio molecular dynamics study
Articolo
Cryscor: a program for the post-Hartree-Fock treatment of periodic systems
Articolo
Deep-space glycine formation via Strecker-type reactions activated by ice water dust mantles. A computational approach
Articolo
Determination of the oxidation and coordination state of copper on different Cu-based catalysts by XANES spectroscopy in situ or in operando conditions
Articolo
Diffraction of helium on MgO(100) surface calculated from first-principles
Articolo
Direct IR observation of vibrational properties of carbonyl species formed on Pd nano-particles supported on amorphous carbon: comparison with Pd/SiO2-Al2O3
Articolo
Direct observation and modelling of ordered hydrogen adsorption and catalyzed ortho–para conversion on ETS-10 titanosilicate material
Articolo
Dispersion interactions in silicon allotropes
Articolo
EPR investigation of TiCl3dissolved in polar solvents – implications for the understanding of active Ti(iii) species in heterogeneous Ziegler–Natta catalysts
Articolo
EXAFS wavelet transform analysis of Cu-MOR zeolites for the direct methane to methanol conversion
Articolo
Effect of ceria structural properties on the catalytic activity of Au-CeO2 catalysts for WGS reaction
Articolo
Effect of water and ammonia on surface species formed during NOx storage–reduction cycles over Pt–K/Al2O3 and Pt–Ba/Al2O3 catalysts
Articolo
Elasticity of Grossular-Andradite Solid Solution: An Ab initio Investigation.
Articolo
Electrolyte containing lithium cation in squaraine-sensitized solar cells: Interactions and consequences for performance and charge transfer dynamics
Articolo
Electronic structure characterization of six semiconductors through their localized Wannier functions
Articolo
Elucidating the structure and dynamics of CO ad-layers on MgO surfaces
Articolo
Ethylene polymerization on a SiH4-modified Phillips catalyst: detection of in situ produced alpha-olefins by operando FT-IR spectroscopy
Articolo
Evidence of instantaneous electron correlation from Compton profiles of crystalline silicon
Articolo
Evidence of very strong [2x nu(NO)] overtones when adsorbing NO in Cu-I,Cu-II-exchanged Y zeolites
Articolo
Exploring Coinage Bonding Interactions in [Au(CN)₄]⁻ Assemblies with Silver and Zinc Complexes: A Structural and Theoretical Study
Articolo
FTIR spectroscopy and thermodynamics of CO and H2 adsorbed on gamma-, delta- and alpha-Al2O3
Articolo
FTIR spectroscopy and thermodynamics of hydrogen adsorbed in a cross-linked polymer
Articolo
FTIR spectroscopy of carbon dioxide adsorbed on sodium- and magnesium-exchanged ETS-10 molecular sieves
Articolo
Fast carbon dioxide recycling by reaction with γ-Mg(BH4)2
Articolo
From gaseous HCN to nucleobases at the cosmic silicate dust surface: an experimental insight into the onset of prebiotic chemistry in space
Articolo
From symmetry breaking in the bulk to phase transitions at the surface: a quantum-mechanical exploration of Li6PS5Cl argyrodite superionic conductor
Articolo
H2 storage in isostructural UiO-67 and UiO-66 MOFs
Articolo
He-atom scattering from MgO(100): calculating diffraction peak intensities with a semi ab initio potential
Articolo
High energy resolution core-level X-ray spectroscopy for electronic and structural characterization of osmium compounds
Articolo
Hybrid organic–inorganic catalytic mesoporous materials with protonsponges as building blocks
Articolo
Hydrogen storage in chabazite zeolite frameworks
Articolo
Hydrogen-fluorine exchange in NaBH4-NaBF4
Articolo
Hydroxyapatite as a key biomaterial: quantum-mechanical simulation of its surfaces in interaction with bio-molecules
Articolo
IR spectra of ozone adsorbed on MgO
Articolo
In situ FT-IR and Reactivity Study of NOx Storage over Pt-Ba/Al2O3 Catalysts.
Articolo
Influence of additives in defining the active phase of the ethylene oxychlorination catalyst
Articolo
Influence of surface functionalization on the hydrophilic character of mesoporous silica nanoparticles
Articolo
Infrared and Raman spectroscopic features of the self-interstitial defect in diamond from exact-exchange hybrid DFT calculations
Articolo
Interaction between probe molecules and zeolites. Part II: Interpretation of the IR spectra of CO and N-2 adsorbed in NaY and NaRbY
Articolo
Interstellar H adsorption and H2 formation on the crystalline (010) forsterite surface: a B3LYP-D2* periodic study
Articolo
Interstitial nitrogen atoms in diamond. A quantum mechanical investigation of its electronic and vibrational properties
Articolo
Investigating site-specific interactions and probing their role in modifying the acid-strength in framework architectures
Articolo
Investigating the role of Cu-oxo species in Cu-nitrate formation over Cu-CHA catalysts
Articolo
Investigation of the valence electronic states of Ti(IV) in Ti silicalite-1coupling X-ray emission spectroscopy and density functional calculations
Articolo
Isoreticular zirconium-based metal-organic frameworks: Discovering mechanical trends and elastic anomalies controlling chemical structure stability
Articolo
Katoite under Pressure: An Ab initio Investigation of its Structural, Elastic and Vibrational Properties Sheds Light on the Phase Transition.
Articolo
LEPIDOCROCITE-LIKE STRUCTURE OF THE TIO2 MONOLAYER GROWN ON AG(100)
Articolo
Ligand migration through hemeprotein cavities: Insights from laser flash photolysis and molecular dynamics simulations
Articolo
Local structure of [CuI(CO)2]+ adducts hosted inside ZSM-5 zeolite probed by EXAFS, XANES and IR spectroscopies
Articolo
Low temperature activation and reactivity of CO2 over a Cr-II-based heterogeneous catalyst: a spectroscopic study
Articolo
Master equation simulations of competing unimolecular and bimolecular reactions: application to OH production in the reaction of acetyl radical with O-2
Articolo
Mesoporous silica as a carrier for topical application: the Trolox case study
Articolo
Models for biomedical interfaces: a computational study of quinone-functionalized amorphous silica surface features
Articolo
NH3 adsoprtion on MCM-41 and Ti-grafted MCM-41. FTIR, DR UV-Vis-NIR and photoluminescence studies
Articolo
NH3 and O2 Interaction with Tetrahedral Ti3+ Ions Isomorphously Substituted in the Framework of TiAlPO-5. A Combined Pulse EPR, Pulse ENDOR, UV-Vis and FT-IR Study
Articolo
Nitrogen substitutional defects in silicon. A quantum mechanical investigation of the structural, electronic and vibrational properties
Articolo
Observation of charge transfer cascades in α-Fe2O3/IrOx photoanodes by operando X-ray absorption spectroscopy
Articolo
On the Structure of Superbasic (MgO)n sites solvated in a Faujasite Zeolite
Articolo
On the adsorption/reaction of acetone on pure and sulfate-modified zirconias
Articolo
On the fraction of CrII sites involved in the C2H4 polymerization on the Cr/SiO2 Phillips catalyst: a quantification by FTIR spectroscopy
Articolo
On the stability of peptide secondary structures on the TiO2 (101) anatase surface: a computational insight
Articolo
Origins of contrasting copper coordination geometries in crystalline copper sulfate pentahydrate
Articolo
PD AND AG DIMERS AND TETRAMERS AT THE MGO (001) SURFACE: A DENSITY FUNCTIONAL STUDY
Articolo
Panchromatic Symmetrical Squaraines: A step forward in molecular engineering of low cost blue-greenish sensitizers for Dye-Sensitized Solar Cells
Articolo
Periodic B3-LYP calculations on H-Edingtonites, both alone and interacting with acetylene
Articolo
Periodic Density Functional Theory Calculations for 3-dimensional Polyacetylene with empirical dispersion terms
Articolo
Periodic ab initio calculations of the spontaneous polarisation in ferroelectric NaNO2
Articolo
Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN.
Articolo
Periodic ab initio study of structural and vibrational features of hexagonal hydroxyapatite Ca-10(PO4)(6)(OH)(2)
Articolo
Periodic local-MP2 computational study of crystalline neon
Articolo
Phase diagrams of the LiBH4-NaBH4-KBH4 system
Articolo
Phenol transformation photosensitised by quinoid compounds
Articolo
Photo-controlled release of zinc metal ions by spiropyran receptors anchored to single-walled carbon nanotubes
Articolo
Photo-degradation of yperite over V, Fe and Mn-doped titania- silica photocatalysts
Articolo
Physisorption of aromatic organic contaminants at the surface ofhydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling study
Articolo
Polycyclic aromatic hydrocarbon formation mechanism in the "particle phase". A theoretical study
Articolo
Pressure-induced penetration of guest molecules in high-silica zeolites: The case of mordenite
Articolo
Probing the acid sites in confined spaces of microporous materials by vibrational spectroscopy
Articolo
Probing the coordination environment of Ti
3+
ions coordinated to nitrogen-containing Lewis bases
Articolo
Probing the surface of nanosheet H-ZSM-5 with FTIR spectroscopy
Articolo
Quantification of cation-anion interactions in crystalline monopotassium and monosodium glutamate salts
Articolo
Raman Spectroscopic Features of the Neutral Vacancy in Diamond from Ab Initio Quantum-mechanical Calculations
Articolo
Reactivity of Ti(IV) species hosted in TS-1 towards H2O2-H2O Solutions investigated by ab initio cluster and periodic approaches combined with experimental XANES and EXAFS data: a review and new highlights
Articolo
Reactivity of the non stoichiometric NI304 phase supported at the PD(100) surface: the interaction with au and other tm atoms
Articolo
Resonance Raman and IR spectroscopy of aligned carbon nanotube arrays with extremely narrow diameters prepared with molecular catalysts on steel substrates
Articolo
Resonance Raman effects in TS-1: the structure of Ti(IV) species and reactivity towards H2O, NH3 and H2O2: an in situ study
Articolo
Resonant X-ray emission spectroscopy reveals d–d ligand-field states involved in the self-assembly of a square-planar platinum complex
Articolo
Response of CPO-27-Ni towards CO, N2 and C2H4
Articolo
Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term
Articolo
Shape-controlled TiO2 nanoparticles and TiO2 P25 interacting with CO and H2O2 molecular probes: a synergic approach for surface structure recognition and physico-chemical understanding
Articolo
Spectroscopic CW-EPR and HYSCORE investigations of Cu2+ and O2− species in copper doped nanoporous calcium aluminate (12CaO·7Al2O3)
Articolo
Spectroscopic Characterisation of MoO3/TiO2 de-Nox SCR catalyst: Redox and coordination properties”.
Articolo
Spectroscopic and thermodynamic study of the H-bonding of olefins onto the isolated hydroxyl of amorphous silica
Articolo
Spectroscopic investigation of the encapsulation and the reactivity towards NO of a Co(II)-porphyrin inside a cross-linked polymeric matrix
Articolo
Spectroscopic study in the UV-Vis, near and mid IR of cationic species formed by interaction of thiophene, dithiophene and terthiophene with the zeolite H-Y
Articolo
Storage of hydrogen as a guest of a nanoporous polymeric crystalline phase
Articolo
Structural and mechanistic insights into low-Temperature CO oxidation over a prototypical high entropy oxide by Cu L-edge operando soft X-ray absorption spectroscopy
Articolo
Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study.
Articolo
Structure - Functionality Relationships of Grafted Ti-MCM41 Silicas. Spectroscopic and Catalytic Studies
Articolo
Structure and nuclearity of active sites in Fe-zeolites: comparison with iron sites in enzymes and homogeneous catalysts
Articolo
Surface Features and Catalytic Activity of Sulfated Zirconia Catalysts from Hydrothermal Precursors
Articolo
Surface characterization of modified aluminas. Part 6. The poisonous effect of lead
Articolo
Surface chemical functionalities in bioactive glasses. The gas/solid adsorption of acetonitrile
Articolo
Surface features of TiO2 nanoparticles: combination modes of adsorbed CO probe the stepping of (101) facets
Articolo
Surface species in direct liquid phase synthesis of dimethyl carbonate from methanol and CO2: an MCR-ALS augmented ATR-IR study
Articolo
THE VIBRATIONAL SPECTROSCOPY OF H2, N2, CO AND NO ADSORBED ON THE TITANOSILICATE MOLECULAR SIVE ETS-10
Articolo
Temperature resolved FTIR spectroscopy of Cr2+/SiO2 catalysts: acetylene and methylacetylene oligomerisation
Articolo
The NV-⋯N+charged pair in diamond: A quantum-mechanical investigation
Articolo
The VN3H defect in diamond: A quantum-mechanical characterization
Articolo
The architecture of catalytically active centers in titanosilicate (TS-1) related selective-oxidation catalysts
Articolo
The behaviour of an old catalyst revisited in a wet environment: Co ions in APO-5 split water under mild conditions
Articolo
The critical role of intragap states in the energy transfer from gold nanoparticles to TiO2
Articolo
The duality of UiO-67-Pt MOFs: connecting treatment conditions and encapsulated Pt species by operando XAS
Articolo
The effect of electron correlation on the adsorption of hydrogen fluoride and water on magnesium fluoride surfaces
Articolo
The effect of hydration on structure and location of Ti-sites in Ti-silicalite catalysts. A computational study
Articolo
The effect of long-range order on intermolecular interactions in organic semiconductors: Zinc octaethyl porphyrin molecular thin film model systems
Articolo
The electronic structure of MgO nanotubes. An ab initio quantum mechanical investigation.
Articolo
The electronic structure of the lutein triplet state in plant light-harvesting complex II
Articolo
The interaction of H2O2 with TiAlPO-5 molecular sieves: probing the catalytic potential of framework substituted Ti ions
Articolo
The interaction of H2O2 with exchanged titanium oxide systems (TS-1, TiO2, [Ti]-APO-5, Ti-ZSM-5)
Articolo
The interactions of methyl tert-butyl ether on high silica zeolites: a combined experimental and computational study
Articolo
The internal-strain tensor of crystals for nuclear-relaxed elastic and piezoelectric constants: On the full exploitation of its symmetry features
Articolo
The nitrogen-boron paramagnetic center in visible light sensitized N-B co-doped TiO2. Experimental and theoretical characterization
Articolo
The protective effect of the mesoporous host on the photo oxidation of fluorescent guests: a UV-Vis spectroscopy study
Articolo
The reactivity of CO2 with K atoms adsorbed on MgO powders
Articolo
The role of defective silica surfaces in exogenous delivery of prebiotic compounds: clues from first principles calculations
Articolo
The temperature dependence of radiationless transition rates from ab initio computations
Articolo
The unique Raman fingerprint of boron nitride substitution patterns in graphene
Articolo
The vibrational spectroscopy of the coordinated azide anion; A theoretical study
Articolo
Theoretical maximal storage of hydrogen in zeolitic frameworks
Articolo
Thermodynamics of CO adsorption on the zeolite Na-ZSM-5. A combined microcalorimetric and FTIR spectroscopic study.
Articolo
Titrating surface acidity of sulfated zirconia catalysts: is the adsorption of pyridine a suitable probe?
Articolo
Topology-dependent hydrocarbon transformations in the methanol-to-hydrocarbons reaction studied by: Operando UV-Raman spectroscopy
Articolo
Two distinguishable lithium sites in the zeolite Li-ZSM-5 as revealed by adsorption of CO: an infrared spectroscopic and thermodynamic characterisation.
Articolo
Vibrational and thermodynamic properties of Ar, N-2, O-2, H-2 and CO adsorbed and condensed into (H,Na)-Y zeolite cages as studied by variable temperature IR spectroscopy
Articolo
Vibrational signatures of the water behaviour upon confinement in nanoporous hydrogels
Articolo
Vibrational spectroscopy of hydrogens in diamond: A quantum mechanical treatment
Articolo
Vibronic couplings and coherent electron transfer in bridged systems
Articolo
Visualizing reaction and diffusion in xanthan gum aerosol particles exposed to ozone
Articolo
Water and polymer dynamics in a model polysaccharide hydrogel: The role of hydrophobic/hydrophilic balance
Articolo
Water dissociation at MgO sub-monolayers on silver: a periodic model study
Articolo
Water dissociation on MnO(1 × 1)/Ag(100)
Articolo
X-Ray structure and ionic conductivity studies of anhydrous and hydrated choline chloride and oxalic acid deep eutectic solvents
Articolo
o-Benzyne fragmentation and isomerization pathways. A CASPT2 study.
Articolo
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