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JOURNAL OF PHYSICAL CHEMISTRY. A, MOLECULES, SPECTROSCOPY, KINETICS, ENVIRONMENT, & GENERAL THEORY
Rivista
Codice:
E093274
ISSN:
1089-5639
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Pubblicazioni (56)
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A Simple Method for Estimating Activation Energies of Proton-Transfer Reactions
Articolo
A novel application of para H-2: the reversible addition/elimination of H-2 at a Ru-3 cluster revealed by the enhanced NMR emission resonance from molecular hydrogen
Articolo
Ab Initio Modeling of MultiWall: A General Algorithm First Applied to Carbon Nanotubes
Articolo
Absorption Band Shapes of a Push-Pull Dye Approaching the Cyanine Limit: A Challenging Case for First Principle Calculations
Articolo
Aerobic CuCl 2 -Catalyzed Dehydrogenative Cross-Coupling of Tertiary Amines. A Combined Computational and Experimental Study
Articolo
Anharmonic Aspects in Vibrational Circular Dichroism Spectra from 900 to 9000 cm(-1) for Methyloxirane and Methylthiirane
Articolo
Aromatic Hydrocarbon Nitration under Tropospheric and Combustion Conditions. A Theoretical Mechanistic Study
Articolo
B3LYP Periodic Study of the Physicochemical Properties of the Nonpolar (010) Mg-Pure and Fe-Containing Olivine Surfaces
Articolo
Border Reactivity of Polycyclic Aromatic Hydrocarbons and Soot Platelets Toward Ozone. A Theoretical Study
Articolo
CO-Free Hydrogen Production for Fuel Cell Applications over Au/CeO2 Catalysts: FTIR Insight into the Role of Dopant
Articolo
Cathodoluminescence evaluation of oxygen vacancy population in nanostructured titania thin films for photocatalytic applications
Articolo
Cationic Germanium Fluorides: A Theoretical Investigation on the Structure, Stability, and Thermochemistry of GeFn/GeFn+ (n = 1-3).
Articolo
Characterization of the B-Center Defect in Diamond through the Vibrational Spectrum: A Quantum-Mechanical Approach
Articolo
Combustive, Postcombustive, and Tropospheric Butadiyne Oxidation by O2, Following Initial HO Attack. Theoretical Study
Articolo
Comment on "Computational Investigation of SO3-NH3-nXn (n = 0-3; X = F, Cl) Interactions
Articolo
Coupled Perturbed Approach to Dual Basis Sets for Molecules and Solids. II: Energy and Band Corrections for Periodic Systems
Articolo
Detection of weak intramolecular interactions in Ru3(CO)12 by topological analysis of charge density distribution.
Articolo
Diamines Can Initiate New Particle Formation in the Atmosphere
Articolo
Do H-Bond Features of Silica Surfaces Affect the H(2)O and NH(3) Adsorption? Insights from Periodic B3LYP Calculations
Articolo
Dynamics of Coupled Electron-Boson Systems with the Multiple Davydov D1 Ansatz and the Generalized Coherent State
Articolo
Electromechanical Properties of Ba(1-x)SrxTiO3Perovskite Solid Solutions from First-Principles Calculations
Articolo
Electronic and structural properties of the (101̄0) and (11-20) ZnO surfaces
Articolo
Experimental and Theoretical Study of the Formation of Silicon-Carbon Ion Species in Gaseous Silane/Ethene Mixtures
Articolo
First Ring Formation by Radical Addition of Propargyl to But-1-ene-3-yne in Combustion. Theoretical Study of the C7H7 Radical System.
Articolo
Ge3Hn- Anions (n = 0-5) and their Neutral Analogues: a Theoretical Investigation on the Structure, Stability, and Thermochemistry.
Articolo
Generating Function Approach to the Calculation of Spectral Band Shapes of Free-Base Chlorin Including Duschinsky and Herzberg–Teller Effects
Articolo
Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations
Articolo
Guanidine: A Highly Efficient Stabilizer in Atmospheric New-Particle Formation
Articolo
Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement of Localized Moller-Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical Two-Body Calculations
Articolo
Microscopic Characterization of Oxygen Defects in Diamond as Models for N3 and OK1 Defects: A Comparison of Calculated and Experimental Electron Paramagnetic Resonance Data
Articolo
Modeling CO and N2 adsorption at Cr surface species of Phillips catalyst by hybrid density functionals: effect of Hartree-Fock exchange percentage
Articolo
Modeling on Fragmentation of Clusters inside a Mass Spectrometer
Articolo
NOE (nuclear Overhauser effect) transfers from para-H-2 enhanced magnetizations in alkene moieties at Rh(I) centers
Articolo
Noble Gas Anions: A Theoretical Investigation of FNgBN- (Ng = He-Xe)
Articolo
On the Models for the Investigation of Charged Defects in Solids: The Case of the VN- Defect in Diamond
Articolo
Oxidation of ethyne and but-2-yne. 2. Master equation simulations
Articolo
Oxidative degradation of benzene in the troposphere. Theoretical mechanistic study of the formation of unsaturated dialdehydes and dialdehyde epoxides
Articolo
Ozone interaction with polycyclic aromatic hydrocarbons and soot in atmospheric processes: Theoretical density functional study by molecular and periodic methodologies
Articolo
Periodic DFT Study of Acidic Trace Atmospheric Gas Molecule Adsorption on Ca- and Fe-Doped MgO(001) Surface Basic Sites
Articolo
Photochemistry of 1-nitronaphthalene: A potential source of singlet oxygen and radical species in atmospheric waters
Articolo
Photoelectron Spectrum of Ammonia, a Test Case for the Calculation of Franck−Condon Factors in Molecules Undergoing Large Geometrical Displacements upon Photoionization Andrea Peluso, Raffaele Borrelli and Amedeo Capobianco
Articolo
Prediction uncertainty of density functional approximations for properties of crystals with cubic symmetry
Articolo
Quantum-mechanical ab initio simulation of the Raman and IR spectra of the Fe3Al2Si3O12 almandine
Articolo
Rate-Determining Cooperative Effects of Bimolecular Reactions in Solution
Articolo
Reliable Predictions of Benzophenone Singlet-Triplet Transition Rates: A Second-Order Cumulant Approach
Articolo
Revisiting the Extended X-ray Absorption Fine Structure Fitting Procedure through a Machine Learning-Based Approach
Articolo
Silica-based materials as drug adsorbents: First principle investigation on the role of water microsolvation on ibuprofen adsorption
Articolo
Soot platelets and PAHs with an odd number of unsaturated carbon atoms and Π electrons: Theoretical study of their spin properties and interaction with ozone
Articolo
Stable compounds of the lightest noble gases: A computational investigation of RNBeNg (Ng = He, Ne, Ar)
Articolo
Structural and Optical Properties of Struvite. Elucidating Structure of Infrared Spectrum in High Frequency Range
Articolo
Structural, Spectroscopic, and Anion-Binding Properties of 5,10-Porphodimethenes, An Unusual Class of Calixphyrins
Articolo
The Raman spectrum of Pyrope garnet. A Quantum Mechanical Simulation of Frequencies, Intensities and Isotope Shifts
Articolo
The Role of the Amino Protecting Group during Parahydrogenation of Protected Dehydroamino Acids
Articolo
The first and second static electronic hyperpolarizabilities of zigzag boron nitride nanotubes. An ab initio approach through the coupled perturbed Kohn-Sham scheme
Articolo
Toward an understanding of intermediate- and short-range defects in ZnO single crystals. A combined experimental and theoretical study
Articolo
Tropospheric oxidation of ethyne and but-2-yne. I. Theoretical mechanistic study
Articolo
No Results Found
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