IL PORTALE per la RICERCA dei DIPARTIMENTI

Sara Maurelli, Mario Chiesa, Elio Giamello (2012) "A HYSCORE investigation of bimetallic titanium–vanadium microporous catalysts: elucidating the nature of the active sites"

Roberto Orlando, Massimo Delle Piane, Piero Ugliengo, Matteo Ferrabone, Roberto Dovesi (2012) "A new massively parallel version of CRYSTAL for large systems on High Performance Computing Architectures"

R. Dovesi (2012) "A new structural model for disorder in vaterite from first-principles calculations"

EPinatel, M.Baricco (2012) "A thermodynamic assessment of LiBH4"

Lorenzo Maschio, Roberto Orlando (2012) "Ab initio analytical infrared intensities for periodic systems through a coupled perturbed Hartree-Fock/Kohn-Sham method"

Corno M., Ugliengo P. (2012) "Ab-initio modeling of protein/biomaterial interactions: influence of amino acid polar side chains on adsorption at hydroxyapatite surfaces"

Bordiga S. (2012) "Acetylene Adsorption on CPO-27-M Metal-Organic Frameworks (M=Fe, Co and Ni)"

DE LAURENTIIS E, MAURINO V, MINERO C, VIONE D (2012) "Assessing the occurrence of the dibromide radical (Br2-°) in natural waters: Measures of triplet-sensitised formation, reactivity, and modelling"

Piero Ugliengo (2012) "Atomistic model of micelle-templated mesoporous silicas: structural, morphological and adsorption properties"

Alessandra Bianco Prevot, Paola Avetta, Debora Fabbri (2012) "Bio-organics isolated from urban bio-refuse for the photodegration of azo-dyes in aqueous solutions"

F. Boccuzzi (2012) "CO Adsorption on Supported Gold Nanoparticle Catalysts: Application of the Temkin Model"

P. Ugliengo (2012) "COMPUTATIONAL STUDY OF INTERSTELLAR GLYCINE FORMATION OCCURRING AT RADICAL SURFACES OF WATER-ICE DUST PARTICLES"

R. Orlando, R. Dovesi (2012) "Calculation of longitudinal polarizability and second hyperpolarizability of polyacetylene with the coupled perturbed Hartree-Fock/Kohn-Sham scheme: Where it is shown how finite oligomer chains tend to the infinite periodic polymer"

G. Martra (2012) "Chemical treatment on alumina-zirconia composites inducing apatite formation with maintained mechanical properties"

Groppo E. (2012) "Comparative study of hydrotalcite-derived supported Pd2Ga and PdZn intermetallic nanoparticles as methanol synthesis and methanol steam reforming catalysts"

Rinaldi L. (2012) "Complementary and Synergic Effects of Microwaves and Ultrasound in Metal-Assisted Synthesis"

Bordiga S. (2012) "Conversion of Methanol to Hydrocarbons: How Zeolite Cavity and Pore Size Controls Product Selectivity"

P. Ugliengo (2012) "Cooperative effects at water-crystalline silica interfaces strengthen surface silanol hydrogen bonding. An ab initio molecular dynamics study"

Martra G., Ugliengo P., Chiatti F., Corno M. (2012) "Coordination chemistry of Ca sites at the surface of nanosized hydroxyapatite: interaction with H2O and CO"

Silvia Casassa, Lorenzo Maschio, Alessandro Erba (2012) "Cryscor: a program for the post-Hartree-Fock treatment of periodic systems"

Marcello Baricco (2012) "Crystallization Behavior of Fe50-xCr15Mo14C15B6Mx (x = 0, 2 and M=Y, Gd) Bulk Metallic Glasses and Ribbons by in situ High Temperature X-Ray Diffraction "

Caldera F., Trotta F. (2012) "Cyclodextrin nanosponge-sensitized enantiodifferentiating photoisomerization of cyclooctene and 1,3-cyclooctadiene "

Trotta F (2012) "Cyclodextrin-based nanosponges: effective nanocarrier for Tamoxifen delivery"

Ivana Fenoglio (2012) "Distinctive toxicity of TiO2 rutile/anatase mixed phases nanoparticles on Caco-2 cells"

Roberto Orlando, Piero Ugliengo (2012) "Does Adsorption at Hydroxyapatite Surfaces Induce Peptide Folding? Insights from Large-Scale B3LYP Calculations"

C. Lamberti (2012) "Doped-CuCl2/Al2O3 catalysts for ethylene oxychlorination: Influence of additives on the nature of active phase and reducibility"

A. Bianco Prevot, P. Avetta, D. Fabbri (2012) "Ecofriendly in-line process monitoring: a case study.Anthracene photodegradation in the presenceof refuse-derived soluble bio-organics"

L. Mino, C. Lamberti (2012) "Effect of Selective Area Growth mask width on Multi-Quantum-Well Electroabsorption Modulated Lasers investigated by synchrotron radiation X-ray microprobe"

E. Groppo, C. Lamberti (2012) "Effect of reduction in liquid phase on the properties and the catalytic activity of Pd/Al2O3 catalysts"

P. Quagliotto (2012) "Effect of short chain length alcohols on micellization behavior of cationic gemini and monomeric surfactants"

P. Ugliengo (2012) "Elastic and Vibrational Properties of alpha- and beta-PbO"

R. Orlando (2012) "Electronic Properties and Reactivity of Simulated Fe3+ and Cr3+ Substituted alpha-Al2O3 (0001) Surface"

L. Maschio, R. Dovesi (2012) "Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional"

Giuseppe Spoto, Marcello Baricco (2012) "Enhanced hydrogen uptake/release in 2LiH–MgB2 composite with titanium additives"

Jinhyung Park, Barolo Claudia, Quagliotto Pierluigi, Viscardi Guido (2012) "Enhancing the efficiency of a dye sensitized solar cell due to the energy transfer between CdSe quantum dots and a designed Squaraine dye."

Barzan C., Groppo E., Bordiga S. (2012) "Ethylene polymerization on a SiH4-modified Phillips catalyst: detection of in situ produced alpha-olefins by operando FT-IR spectroscopy"

Bartolomeo Civalleri (2012) "Exceptionally Low Shear Modulus in a Prototypical Imidazole-Based Metal-Organic Framework"

G. Fenoglio (2012) "First analytical evidences of precious colourants on Mediterranean illuminated manuscripts"

S. Bordiga (2012) "Functionalization of CPO-27-Ni through metal hexacarbonyls: The role of open Ni2+ sites"

Lorenzo Maschio (2012) "Geometrical frustration of an argon monolayer adsorbed on the MgO (100) surface: An accurate periodic ab initio study"

M. Baricco (2012) "Glass forming ability and mechanical properties of Zr 59Ti 5Cu 18Ni 8 Al 10 bulk metallic glasses"

Fabio Chiatti, Marta Corno, Piero Ugliengo (2012) "Glycine Adsorption at Nonstoichiometric (010) Hydroxyapatite Surfaces: A B3LYP Study"

F. Vindigni, F. Boccuzzi, A. Chiorino (2012) "Gold catalysts for low temperature water-gas shift reaction: effect of ZrO2 addition to CeO2 support."

C. Lamberti (2012) "Growth and characterization of large high quality bownmillerite CaFeO2.5 single crystals"

B. Civalleri, C. Lamberti, S. Bordiga (2012) "H2 storage in isostructural UiO-67 and UiO-66 MOFs"

Marta Corno, Marcello Baricco (2012) "Halide substitution in magnesium borohydride"

Francesco Trotta (2012) "Influence of different technique on formulation and comparative characterization of inclusion complexes of ASA with ß-cyclodextrin and inclusion complexes of ASA with PMDA cross-linked ß-cyclodextrin nanosponges"

Elisa Borfecchia, Lorenzo Mino, Lorenza Operti, Carlo Lamberti (2012) "Insight into non-linearly shaped superconducting whiskers via a synchrotron nanoprobe"

Elisa Borfecchia, Sara Maurelli, Elena Groppo, Mario Chiesa, Francesca Bonino, Carlo Lamberti (2012) "Insights into Adsorption of NH3 on HKUST-1 Metal–Organic Framework: A Multitechnique Approach"

M. Vincenti (2012) "Investigation of the degradation of cresols in the treatments with ozone"

E. Borfecchia, L. Mino, C. Lamberti (2012) "Iron oxidation state in garnet from a subduction setting: a micro-XANES and electron microprobe (“flank method”) comparative study"

Lorenzo Maschio (2012) "Local ab initio methods for calculating optical bandgaps in periodic systems. II. Periodic density ¿tted local con¿guration interaction singles method for solids"

Aina V., Cerrato G., Martra G. (2012) "Magnesium- and strontium-co-substituted hydroxyapatite: the effects of doped-ions on the structure and chemico-physical properties"

MAURELLI S (2012) "Marked difference in the electronic structure of cyanide-ligated ferric protoglobins and myoglobin due to heme ruffling."

M. R. Chierotti, R. Gobetto (2012) "Mechanochemically induced disordered structures of vincamine: The different mediation of two cross-linked polymers"

M. Baricco (2012) "Microstructure and Magnetic Properties of (Fe100-xCox)84.5Nb5B8.5P2 Alloys"

Marcello Baricco (2012) "Nanometer scale tomographic investigation of fine scale precipitates in a CuFeNi granular system by 3D FIM "

F. Trotta (2012) "Nanosponge-encapsulated camptothecin exerts anti-tumor activity in human prostate cancer cells"

Claudia Barolo (2012) "New insight into the regeneration kinetics of organic dye sensitised solar cells."

E. Laurenti, G. Magnacca (2012) "New monolith configuration for the immobilization of lipase from candida antarctica "

G. Fenoglio, M. Gulmini (2012) "Non invasive analysis of miniature paintings: Proposal for an analytical protocol"

M.R. Chierotti (2012) "On the high-temperature phase of barbituric acid"

Anna Maria Ferrari (2012) "PREDICTION OF ELECTRONIC (HYPER)POLARIZABILITIES OF TITANIA NANOTUBES: A DFT PERIODIC STUDY"

R. Orlando (2012) "Periodic DFT Study of Acidic Trace Atmospheric Gas Molecule Adsorption on Ca- and Fe-Doped MgO(001) Surface Basic Sites"

DE LAURENTIIS E, MAURINO V, MINERO C, VIONE D (2012) "Photochemical fate of carbamazepine in surface freshwaters: Laboratory measures and modeling"

DE LAURENTIIS E, MAURINO V, MINERO C, VIONE D (2012) "Photochemical production of organic matter triplet states in water samples from mountain lakes, located below or above the tree line"

DE LAURENTIIS E, MAURINO V, MINERO C, VIONE D (2012) "Photochemical transformation of anionic 2-nitro-4-chlorophenol in surface waters: Laboratory and model assessment of the degradation kinetics, and comparison with field data"

DE LAURENTIIS E, MAURINO V, MINERO C, VIONE D (2012) "Phototransformation of anthraquinone-2-sulphonate in aqueous solution"

N. Barbero, P. Quagliotto (2012) "Physicochemical characterization of cationic gemini surfactants and their effect on reaction kinetics in ethylene glycol-water medium"

A. Castellero, M. Baricco (2012) "Preparation and Characterization of Fe-Based Metallic Glasses with Pure and Raw Elements"

A. Castellero, M. Baricco (2012) "Preparation and characterization of Fe-based bulk metallic glasses in plate form"

Alberto Castellero, Marcello Baricco (2012) "Rapid solidification of silver-rich Ag-Cu-Zr alloys"

Giuliana Magnacca, Enzo Laurenti, Flavia Franzoso (2012) "Refuse derived bio-organics and immobilized soybean peroxidase for green chemical technology"

S. Casassa (2012) "Relative energy of Aluminium Hydroxides: the role of electron correlation."

C. Garino, R. Gobetto, C. Lamberti (2012) "Resonant X-ray emission spectroscopy reveals d–d ligand-field states involved in the self-assembly of a square-planar platinum complex "

Bordiga S. (2012) "Role of internal coke for deactivation of ZSM-5 catalysts after low temperature removal of coke with NO2"

B. Fubini (2012) "Sakurajima volcano: a physico-chemical study of the health consequences of long-term exposure to volcanic ash"

S. Bordiga (2012) "Soft synthesis of isocyanate-functionalised metal-organic frameworks."

M. R. Chierotti, R. Gobetto, G. Martra (2012) "Solid-state and unilateral NMR study of deterioration of a Dead Sea Scroll fragment"

L. Mino, C. Lamberti, S. Bordiga (2012) "Spectroscopic and adsorptive studies of a thermally robust pyrazolato-based PCP"

R. Orlando (2012) "Stability Model of Silicon Nanowire Polymorphs and First-Principle Conductivity of Bulk Silicon"

R. Orlando, M. Ferrabone, R. Dovesi (2012) "Static and dynamic coupled perturbed Hartree-Fock vibrational (hyper)polarizabilities of polyacetylene calculated by the finite field nuclear relaxation method"

Prandi C (2012) "Strigolactones: a novel class of phytohormones that inhibit the growth and survival of breast cancer cells and breast cancer stem-like enriched mammosphere cells."

Lorenzo Maschio (2012) "Structural Characteristics of Graphane-Type C and BN Nanostructures by Periodic Local MP2 Approach"

M. Baricco (2012) "Structural and Magnetic Properties of Fe76P5(Si0.3B0.5C0.2)19 Amorphous Alloy"

S. Bordiga, C. Lamberti (2012) "Structural determination of a highly stable metal-organic framework with possible application to interim radioactive waste scavenging: Hf-UiO-66"

Trotta F. (2012) "Structural evidence of differential forms of nanosponges of beta-cyclodextrin and its effect on solubilization of a model drug"

B. Civalleri, F. Bonino, S. Bordiga, C. Lamberti (2012) "Structure-activity relationships of simple molecules adsorbed on CPO-27-Ni Metal-Organic Framework: in situ experiments vs. theory"

Jinhyung Park, Claudia Barolo, Nadia Barbero, Pierluigi Quagliotto, Guido Viscardi. (2012) "Symmetric vs. asymmetric squaraines as photosensitisers in mesoscopic injection solar cells: a structure–property relationship study."

M. Corno, P. Ugliengo, M. Baricco (2012) "Synthesis and Structural Investigation of Zr(BH4)(4)"

S. Livraghi, E. Giamello (2012) "Synthesis and characterization of Fe3+ doped TiO2 nanoparticles and films and their performance for photocurrent response under UV illumination "

Bordiga S. (2012) "Synthesis and crystal chemistry of the STA-12 family of metal N,N '-piperazinebis(methylenephosphonate)s and applications of STA-12(Ni) in the separation of gases"

Ivana Fenoglio, Domenica Scarano, Bice Fubini. (2012) "The Thickness of Multi-walled Carbon Nanotubes Affects their Lung Toxicity"

Eliano Diana (2012) "The influence of the chelating/combustion agents on the structure and magnetic properties of zinc ferrite"

M. Ferrabone, R. Dovesi (2012) "The infrared spectrum of ortho-enstatite from reflectance experiments and first-principle simulations"

M. Baricco (2012) "The morphology and mechanical properties of Zr 59Nb 5Cu 18Ni 8AL 10 metallic glasses"

CALZA P, VIONE D, MINERO C (2012) "The role of nitrite and nitrate ions as photosensitizers in the phototransformation of phenolic compounds in seawater"

Marta Corno, Eugenio Pinatel, Piero Ugliengo, Marcello Baricco (2012) "Theoretical and experimental study of LiBH4-LiCl solid solution"

L. Battezzati (2012) "Thermophysical Properties of a Fe-Cr-Mo Alloy in the Solid and Liquid Phase"

B. Fubini (2012) "Toxicity of lunar dust"

M. Ferrabone, R. Orlando, R. Dovesi (2012) "Vibrational contribution to static and dynamic (Hyper)polarizabilities of zigzag BN nanotubes calculated by the finite field nuclear relaxation method"

Marco Zanetti (2012) "Visible light photocatalytic activity of novel MWCNT-doped ZnO electrospun nanofibers"

Anna Maria Ferrari (2012) "Work Function of Oxide Ultrathin Films on the Ag(100) Surface"