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Prof. Piero Ugliengo

Professore Ordinario

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  • +39-011-6704596
  • +39-011-2364596
  • Dipartimento Chimica
    Via Pietro Giuria 7,
    (Piano terra)
    10125 Torino - ITALY

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  • http://www.chimica.unito.it/persone/piero.ugliengo
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Presso

Curriculum vitae

Pubblicazioni

Tutti i miei prodotti della ricerca

Pubblicazioni selezionate

Gignone, Andrea, Delle Piane, Massimo, Corno, Marta, Ugliengo, Piero, Onida, Barbara (2015)
Simulation and Experiment Reveal a Complex Scenario for the Adsorption of an Antifungal Drug in Ordered Mesoporous Silica.
https://iris.unito.it/handle/2318/1526609

Corno, Marta, Delle Piane, Massimo, Monti, Susanna, Moreno-Couranjou, Maryline, Choquet, Patrick, Ugliengo, Piero (2015)
Computational Study of Acidic and Basic Functionalized Crystalline Silica Surfaces as a Model for Biomaterial Interfaces.
https://iris.unito.it/handle/2318/1526610

Morra, Elena, Cuko, Andi, Maurelli, Sara, Berlier, Gloria, Ugliengo, Piero, Chiesa, Mario (2015)
Electronic Structure of Ti3+?Ethylene Complexes in Microporous Aluminophosphate Materials. A Combined EPR and DFT Study Elucidating the Role of SOMO Orbitals in Metal?Olefin ? Complexes.
https://iris.unito.it/handle/2318/1531491

A Rimola, V Taquet, P Ugliengo, N Balucani, C Ceccarelli (2014)
Combined quantum chemical and modeling study of CO hydrogenation on water ice.
https://iris.unito.it/handle/2318/154364

Javier Navarro-Ruiz, Piero Ugliengo, Albert Rimola, Mariona Sodupe (2014)
B3LYP Periodic Study of the Physicochemical Properties of the Nonpolar (010) Mg-Pure and Fe-Containing Olivine Surfaces.
https://iris.unito.it/handle/2318/154430

Javier Navarro-Ruiz, Mariona Sodupe, Piero Ugliengo, Albert Rimola (2014)
Interstellar H adsorption and H2 formation on the crystalline (010) forsterite surface: a B3LYP-D2* periodic study.
https://iris.unito.it/handle/2318/154427

Francesca Peccati, Marta Corno, Massimo Delle Piane, Gianfranco Ulian, Piero Ugliengo, Giovanni Valdrè (2014)
CO32?Mobility in Carbonate Apatite As Revealed by Density Functional Modeling.
https://iris.unito.it/handle/2318/146098

Hilde Grove, Line H Rude, Torben R Jensen, Marta Corno, Piero Ugliengo, Marcello Baricco, Magnus H Sørby, Bjørn C Hauback (2014)
Halide substitution in Ca(BH4)2.
https://iris.unito.it/handle/2318/141390

G Ulian, G Valdre, M Corno, P Ugliengo (2014)
DFT investigation of structural and vibrational properties of type B and mixed A-B carbonated hydroxylapatite.
https://iris.unito.it/handle/2318/141607

Massimo Delle Piane, Stefano Vaccari, Marta Corno, Piero Ugliengo (2014)
Silica-based materials as drug adsorbents: First principle investigation on the role of water microsolvation on ibuprofen adsorption.
https://iris.unito.it/handle/2318/148360

Enrico Berardo, Marta Corno, Alastair N Cormack, Piero Ugliengo, Antonio Tilocca (2014)
Probing the fate of interstitial water in bulk bioactive glass by ab-initio simulations.
https://iris.unito.it/handle/2318/153083

Massimo Delle Piane, Marta Corno, Alfonso Pedone, Roberto Dovesi, Piero Ugliengo (2014)
Large-Scale B3LYP Simulations of Ibuprofen Adsorbed in MCM-41 Mesoporous Silica as Drug Delivery System.
https://iris.unito.it/handle/2318/153086

E R Pinatel, M Corno, P Ugliengo, M Baricco (2014)
Effects of metastability on hydrogen sorption in fluorine substituted hydrides.
https://iris.unito.it/handle/2318/151490

G Ulian, G Valdre, M Corno, P Ugliengo (2013)
The vibrational features of hydroxylapatite and type A carbonated apatite: A first principle contribution.
https://iris.unito.it/handle/2318/136418

G Ulian, G valdre, M corno, P Ugliengo (2013)
Periodic ab initio bulk investigation of hydroxylapatite and type A carbonated apatite with both pseudopotential and all-electron basis sets for calcium atoms.
https://iris.unito.it/handle/2318/133576

Massimo Delle Piane, Marta Corno, Piero Ugliengo (2013)
Does Dispersion Dominate over H-Bonds in Drug?Surface Interactions? The Case of Silica-Based Materials As Excipients and Drug-Delivery Agents.
https://iris.unito.it/handle/2318/136417

Albert Rimola, Dominique Costa, Mariona Sodupe, Jean-François Lambert, Piero Ugliengo (2013)
Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments.
https://iris.unito.it/handle/2318/141894

Enrico Berardo, Alfonso Pedone, Piero Ugliengo, Marta Corno (2013)
DFT Modeling of 45S5 and 77S Soda-Lime Phospho-Silicate Glass Surfaces: Clues on Different Bioactivity Mechanism.
https://iris.unito.it/handle/2318/141370

Flora E Imrie, Marta Corno, Piero Ugliengo, Iain R Gibson (2013)
Computational Studies of Magnesium and Strontium Substitution in Hydroxyapatite.
https://iris.unito.it/handle/2318/141391

Fabio Chiatti, Marta Corno, Yuriy Sakhno, Gianmario Martra, Piero Ugliengo (2013)
Revealing Hydroxyapatite Nanoparticle Surface Structure by CO Adsorption: A Combined B3LYP and Infrared Study.
https://iris.unito.it/handle/2318/141611

L H Rude, M Corno, P Ugliengo, M Baricco, Y S Lee, Y W Cho, F Besenbacher, J Overgaard, T R Jensen (2012)
Synthesis and Structural Investigation of Zr(BH4)(4).
https://iris.unito.it/handle/2318/123699

A Rimola, Corno M , Garza J , Ugliengo P (2012)
Ab-initio modeling of protein/biomaterial interactions: influence of amino acid polar side chains on adsorption at hydroxyapatite surfaces.
https://iris.unito.it/handle/2318/89772

A Rimola, M Sodupe, P Ugliengo (2012)
COMPUTATIONAL STUDY OF INTERSTELLAR GLYCINE FORMATION OCCURRING AT RADICAL SURFACES OF WATER-ICE DUST PARTICLES.
https://iris.unito.it/handle/2318/107842

Roberto Orlando, Massimo Delle Piane, Ian J Bush, Piero Ugliengo, Matteo Ferrabone, Roberto Dovesi (2012)
A new massively parallel version of CRYSTAL for large systems on High Performance Computing Architectures.
https://iris.unito.it/handle/2318/109632

Albert Rimola, Massimiliano Aschi, Roberto Orlando, Piero Ugliengo (2012)
Does Adsorption at Hydroxyapatite Surfaces Induce Peptide Folding? Insights from Large-Scale B3LYP Calculations.
https://iris.unito.it/handle/2318/106459

Piero Ugliengo, Massimo Delle Piane, Marta Corno (2012)
Drug delivery mediated by silica based support: does dispersion dominate over H-bond interactions?
https://iris.unito.it/handle/2318/108048

Eugenio R Pinatel, Line H Rudea, Marta Corno, Maria Kragelund, Piero Ugliengo, Torben R Jensen, Marcello Baricco (2012)
Thermodynamic Tuning of Calcium Hydride by Fluorine Substitution.
https://iris.unito.it/handle/2318/129179

P Ugliengo, A Rimola, M Sodupe (2012)
Interstellar prebiotic formation of glycine delivery to Earth and polymerization on feldspars.
https://iris.unito.it/handle/2318/109589

Elisa Jimenez-Izal, Fabio Chiatti, Marta Corno, Albert Rimola, Piero Ugliengo (2012)
Glycine Adsorption at Nonstoichiometric (010) Hydroxyapatite Surfaces: A B3LYP Study.
https://iris.unito.it/handle/2318/108841

Benoit Coasne, Piero Ugliengo (2012)
Atomistic model of micelle-templated mesoporous silicas: structural, morphological and adsorption properties.
https://iris.unito.it/handle/2318/113534

P Canepa, P Ugliengo, M Alfredsson (2012)
Elastic and Vibrational Properties of alpha- and beta-PbO.
https://iris.unito.it/handle/2318/128896

Massimo Delle Piane, Marta Corno, Piero Ugliengo (2012)
Drug delivery mediated by silica based support: does dispersion over H-bond interactions?
https://iris.unito.it/handle/2318/110222

JF Lambert, M Sodupe, P Ugliengo (2012)
Prebiotic Chemistry.
https://iris.unito.it/handle/2318/123700

Bolis V , Busco C , Martra G , Bertinetti L , Sakhno Y , Ugliengo P , Chiatti F , Corno M , Roveri N (2012)
Coordination chemistry of Ca sites at the surface of nanosized hydroxyapatite: interaction with H2O and CO.
https://iris.unito.it/handle/2318/90762

F Musso, P Mignon, P Ugliengo, M Sodupe (2012)
Cooperative effects at water-crystalline silica interfaces strengthen surface silanol hydrogen bonding. An ab initio molecular dynamics study.
https://iris.unito.it/handle/2318/125932

P Ugliengo (2012)
Ipotesi chimica sull'origine della vita: dal big bang ai primi esseri viventi.
https://iris.unito.it/handle/2318/126000

Fabio Chiatti, Marta Corno, Piero Ugliengo (2012)
Stability of the Dipolar (001) Surface of Hydroxyapatite.
https://iris.unito.it/handle/2318/99209

Olena Zavorotynska, Line Rude, Marta Corno, Eugenio Pinatel, Piero Ugliengo, Torben Jensen, Marcello Baricco (2012)
Theoretical and experimental study of LiBH4-LiCl solid solution.
https://iris.unito.it/handle/2318/132518

Pieremanuele Canepa, Fabio Chiatti, Marta Corno, Yuriy Sakhno, Gianmario Martra, Piero Ugliengo (2011)
Affinity of hydroxyapatite (001) and (010) surfaces to formic and alendronic acids: a quantum-mechanical and infrared study.
https://iris.unito.it/handle/2318/132494

A Rimola, Y Sakhno, M Lelli, S Coluccia, P Ugliengo, G Martra (2011)
Towards a ?surface science model for biology?: glycineadsorption on nanohydroxyapatite with well defined surfaces.
https://iris.unito.it/handle/2318/93733

A Rimola, Y Sakhno, L Bertinetti, M Lelli, G Martra, P Ugliengo (2011)
Toward a Surface Science Model for Biology: Glycine Adsorption on Nanohydroxyapatite with Well-Defined Surfaces.
https://iris.unito.it/handle/2318/89160

P Ugliengo (2011)
Ab initio modeling of the adsorption at silica surfaces.
https://iris.unito.it/handle/2318/107839

Piero Ugliengo, Roberto Dovesi, Marta Corno, Alfonso Pedone, Albert Rimola (2011)
Large scale periodic B3LYP modeling of oxides relevant as biomaterials.
https://iris.unito.it/handle/2318/108204

M Armandi, V Bolis, B Bonelli, C Otero Areán, P Ugliengo, E Garrone (2011)
Silanol-Related and Unspecific Adsorption of Molecular Ammonia on Highly Dehydrated Silica.
https://iris.unito.it/handle/2318/91724

Marta Corno, Eugenio Pinatel, Piero Ugliengo, Marcello Baricco (2011)
First Principles Prediction of Structural, Vibrational and Thermodynamic Properties of Mixed Metal Hydrides and Fluorides.
https://iris.unito.it/handle/2318/90057

P Ugliengo, M Corno, A Rimola (2011)
Hydroxyapatite as a key biomaterial: quantum-mechanical simulation of its surfaces in interaction with biomolecules.
https://iris.unito.it/handle/2318/108742

Piero Ugliengo (2011)
Ab initio modelling of complex systems with MPPcrystal.
https://iris.unito.it/handle/2318/108052

Piero Ugliengo, Marta Corno, Albert Rimola (2011)
MOLECULAR RECOGNITION AT THE SURFACES OF HYDROXYAPATITE MODELED BY PERIODIC DFT METHODS BASED ON LOCALIZED ORBITALS.
https://iris.unito.it/handle/2318/107219

M De La Pierre, R Orlando, L Maschio, K Doll, P Ugliengo, R Dovesi (2011)
Performance of six functionals (LDA, PBE, PBESOL, B3LYP, PBE0, and WC1LYP) in the simulation of vibrational and dielectric properties of crystalline compounds. The case of forsterite Mg2SiO4.
https://iris.unito.it/handle/2318/93471

Ugliengo P , Rimola A , Sodupe M (2011)
In silico study of the interstellar prebiotic formation and delivery of glycine.
https://iris.unito.it/handle/2318/91723

Maschio L , Civalleri B , Ugliengo P , Gavezzotti A (2011)
Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement of Localized Moller-Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical Two-Body Calculations.
https://iris.unito.it/handle/2318/91513

Musso F , Ugliengo P , Sodupe M (2011)
Do H-Bond Features of Silica Surfaces Affect the H(2)O and NH(3) Adsorption? Insights from Periodic B3LYP Calculations.
https://iris.unito.it/handle/2318/91646

Zavorotynska O , Corno M , Damin A , Spoto G , Ugliengo P , Baricco M (2011)
Vibrational Properties of MBH(4) and MBF(4) Crystals (M = Li, Na, K): A Combined DFT, Infrared, and Raman Study.
https://iris.unito.it/handle/2318/90936

M Corno, F Chiatti, A Pedone, P Ugliengo (2011)
In Silico Study of Hydroxyapatite and Bioglass®: How Computational Science Sheds Light on Biomaterials.
https://iris.unito.it/handle/2318/89247

R Demichelis, Y Noël, P Ugliengo, C M Zicovich-Wilson, R Dovesi (2011)
Physico-chemical features of aluminum hydroxides as modeled with the hybrid B3LYP functional and localized basis functions.
https://iris.unito.it/handle/2318/133403

Pieremanuele Canepa, Robert M Hanson, Piero Ugliengo, Maria , Alfredsson (2011)
J-ICE: a new Jmol interface for handling andvisualizing crystallographic and electronicproperties.
https://iris.unito.it/handle/2318/132723

Corno M , Pinatel E , Ugliengo P , Baricco M (2011)
A computational study on the effect of fluorine substitution in LiBH4.
https://iris.unito.it/handle/2318/133230

Fonneløp J E , Corno M , Grove H , Pinatel E , Sørby M H , Ugliengo P , Baricco M , Hauback B C (2011)
Experimental and computational investigations on the AlH 3/AlF3 system.
https://iris.unito.it/handle/2318/131859

(2011)
A computational study on the effect of fluorine substitution in LiBH4.
https://iris.unito.it/handle/2318/797

(2011)
Vibrational properties of MBH4 and MBF4 crystals (M=Li, Na, K): a combined ab-initio, infrared and Raman study.
https://iris.unito.it/handle/2318/798

Federico Musso, Piero Ugliengo, Xavier Solans-Monfort, Mariona Sodupe (2010)
Periodic DFT Study of Radical Species on Crystalline Silica Surfaces.
https://iris.unito.it/handle/2318/132418

M Baricco, M Palumbo, E Pinatel, M Corno, P Ugliengo (2010)
Thermodynamic Database for Hydrogen Storage Materials.
https://iris.unito.it/handle/2318/131664

A Rimola, C M Zicovich-Wilson, R Dovesi, P Ugliengo (2010)
Search and Characterization of Transition State Structures in Crystalline Systems Using Valence Coordinates.
https://iris.unito.it/handle/2318/131285

M Corno, A Rimola, V Bolis, P Ugliengo (2010)
Hydroxyapatite as a key biomaterial: quantum-mechanical simulation of its surfaces in interaction with bio-molecules.
https://iris.unito.it/handle/2318/131899

P Mignon, P Ugliengo, M Sodupe, E R Hernandez (2010)
Ab initio molecular dynamics study of the hydration of Li+, Na+ and K+ in a montmorillonite model. Influence of isomorphic substitution.
https://iris.unito.it/handle/2318/77536

R Haworth, G Mountjoy, M Corno, P Ugliengo, R J Newport (2010)
Probing vibrational modes in silica glass using inelastic neutron scattering with mass contrast.
https://iris.unito.it/handle/2318/132538

R Rodriguez-Rodriguez, A Rimola, L Rodriguez-Santiago, P Ugliengo, A Alvarez-Larena, H Gutierrez-de-Teran, M Sodupe, P Gonzalez-Duarte (2010)
Crystal structure of thioflavin-T and its binding to amyloid fibrils: insights at the molecular level.
https://iris.unito.it/handle/2318/130857

B Civalleri, L Maschio, P Ugliengo, C M Zicovich-Wilson (2010)
Role of dispersive interactions in the CO adsorption on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term.
https://iris.unito.it/handle/2318/132419

Marta Corno, Piero Ugliengo, Marcello Baricco (2010)
Thermodynamic properties of AlH3/AlF3 and MgH2/MgF2 systems as hydrogen storage materials: Acomputational approach.
https://iris.unito.it/handle/2318/89437

Piero Ugliengo, Albert Rimola, Mariona Sodupe (2010)
Computational simulation of prebiotic processes.
https://iris.unito.it/handle/2318/107311

M Corno, E Pinatel, P Ugliengo, M Baricco (2010)
A computational study of thermodynamic properties of M-H-F systems for hydrogen storage applications.
https://iris.unito.it/handle/2318/90001

A Rimola, M Sodupe, P Ugliengo (2010)
Deep-space glycine formation via Strecker-type reactions activated by ice water dust mantles. A computational approach.
https://iris.unito.it/handle/2318/132767

A Rimola, B Civalleri, P Ugliengo (2010)
Physisorption of aromatic organic contaminants at the surface ofhydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling study.
https://iris.unito.it/handle/2318/132469

Tosoni S , Civalleri B , Ugliengo P (2010)
Hydrophobic Behavior of Dehydroxylated Silica Surfaces: A B3LYP Periodic Study.
https://iris.unito.it/handle/2318/90937

(2010)
Thermodynamic Database for Hydrogen Storage Materials.
https://iris.unito.it/handle/2318/727

(192009)
Dissoluzione acida di superfici di idrossiapatite: un approccio ab initio.
https://iris.unito.it/handle/2318/483

Y Noel, R Demichelis, F Pascale, P Ugliengo, R Orlando, R Dovesi (2009)
Ab initio quantum mechanical study of gamma-AlOOH boehimite: structure and vibrational spectrum.
https://iris.unito.it/handle/2318/59023

F Musso, M Sodupe, M Corno, P Ugliengo (2009)
H-Bond Features of Fully Hydroxylated Surfaces of Crystalline Silica Polymorphs: A Periodic B3LYP Study.
https://iris.unito.it/handle/2318/64247

A Rimola, M Sodupe, P Ugliengo (2009)
Affinity Scale for the Interaction of Amino Acids with Silica Surfaces.
https://iris.unito.it/handle/2318/62378

M Corno, C Busco, V Bolis, S Tosoni, P Ugliengo (2009)
Water Adsorption on the Stoichiometric (001) and (010) Surfaces of Hydroxyapatite: A Periodic B3LYP Study.
https://iris.unito.it/handle/2318/61146

P Ugliengo, C M Zicovich-Wilson, S Tosoni, B Civalleri (2009)
Role of dispersive interactions in layered materials: a periodic B3LYP and B3LYP-D* study of Mg(OH)(2), Ca(OH)(2) and kaolinite.
https://iris.unito.it/handle/2318/62379

B Civalleri, P Ugliengo, C M Zicovich-Wilson, R Dovesi (2009)
Ab initio modeling of layered materials with the CRYSTAL code: an overview.
https://iris.unito.it/handle/2318/63395

A Rimola, P Ugliengo (2009)
The role of defective silica surfaces in exogenous delivery of prebiotic compounds: clues from first principles calculations.
https://iris.unito.it/handle/2318/61237

P Mignon, P Ugliengo, M Sodupe (2009)
Theoretical Study of the Adsorption of RNA Bases on a Surface of Na+-Montmorillonite.
https://iris.unito.it/handle/2318/63396

Piero Ugliengo, Albert Rimola, Mariona Sodupe (2009)
In Silico Prebiotic Chemistry: Aluminosilicate Surfaces As Promoters for the Peptide Bond Formation.
https://iris.unito.it/handle/2318/60574

M Sodupe, L Rodriguez-Santiago, A Rimola, P Ugliengo (2009)
Is the Peptide Bond Formation Activated by Cu2+ Interactions? Insights from Density Functional Calculations.
https://iris.unito.it/handle/2318/133214

V A Basiuk, P Ugliengo (2009)
Quantum Chemical Calculations of Surfaces and Interfaces of Materials.
https://iris.unito.it/handle/2318/132587

P Ugliengo, R Dovesi, M Corno, A Pedone, A Rimola (2009)
Large scale periodic B3LYP modeling of oxides relevant as biomaterials.
https://iris.unito.it/handle/2318/90000

Marta Corno, Albert Rimola, Piero Ugliengo (2009)
Hydroxyapatite surfaces in interaction with biomolecules from H2O to amino acids.
https://iris.unito.it/handle/2318/89999

A Rimola, M Corno, C M Zicovich-Wilson, P Ugliengo (2009)
Ab initio modeling of protein/biomaterial interactions: competitive adsorption between glycine and water onto hydroxyapatite surfaces.
https://iris.unito.it/handle/2318/74947

A Pedone, M Corno, T Charpentier, M C Menziani, P Ugliengo (2009)
An in silico Spectroscopic Study of the 45S5 Bioglass®.
https://iris.unito.it/handle/2318/93298

Piero Ugliengo, Marta Corno, Albert Rimola (2009)
Modelling of Biomaterials: Molecular Recognition at the Surfaces of Bioactive Glasses.
https://iris.unito.it/handle/2318/107238

M Corno, A Rimola, P Ugliengo (2009)
Hydroxyapatite surfaces in interaction with biomolecules: a periodic B3LYP approach.
https://iris.unito.it/handle/2318/89366

A Rimola, P Ugliengo, M Sodupe (2009)
Formation versus Hydrolysis of the Peptide Bond from a Quantum-mechanical Viewpoint: The Role of Mineral Surfaces and Implications for the Origin of Life.
https://iris.unito.it/handle/2318/61293

P Mignon, P Ugliengo, M Sodupe (2009)
Theoretical Study of the Adsorption of RNA/DNA Bases on the External Surfaces of Na+-Montmorillonite.
https://iris.unito.it/handle/2318/61236

F J TORRES, P UGLIENGO, B CIVALLERI, A TERENTYEV, C PISANI (2008)
A review of the computational studies of proton- and metal-exchanged chabazites as media for molecular hydrogen storage performed with the CRYSTAL code.
https://iris.unito.it/handle/2318/133685

A PEDONE, G MALAVASI, M C MENZIANI, U SEGRE, F MUSSO, M CORNO, B CIVALLERI, P UGLIENGO (2008)
FFSiOH: a new force field for silica polymorphs and their hydroxylated surfaces based on periodic B3LYP calculations.
https://iris.unito.it/handle/2318/131761

A RIMOLA, P UGLIENGO (2008)
A quantum mechanical study of the reactivity of (SiO)(2)-defective silica surfaces.
https://iris.unito.it/handle/2318/43178

B CIVALLERI, D S MIDDLEMISS, R ORLANDO, C C WILSON, P UGLIENGO (2008)
Testing the combination of Hartree-Fock exchange and Wilson-Levy correlation for weakly bonded extended systems.
https://iris.unito.it/handle/2318/130803

M Corno, A Pedone, R Dovesi, P Ugliengo (2008)
B3LYP simulation of the full vibrational spectrum of 45S5bioactive silicate glass compared to nu-silica.
https://iris.unito.it/handle/2318/131639

A Rimola, M Corno, C M Zicovich-Wilson, P Ugliengo (2008)
Ab Initio Modeling of Protein/Biomaterial Interactions: Glycine Adsorption at Hydroxyapatite Surfaces.
https://iris.unito.it/handle/2318/100435

M Corno, A Rimola, C Busco, V Bolis, P Ugliengo (2008)
Periodic B3LYP Modelling of Hydroxyapatite (001) and (010) Surfaces in Interaction with Biomolecules: from H2O to amino acids.
https://iris.unito.it/handle/2318/89806

A Rimola, B Civalleri, P Ugliengo (2008)
Neutral vs Zwitterionic Glycine Forms at the Water/Silica Interface: Structure, Energies and Vibrational Features from B3LYP Periodic Simulations.
https://iris.unito.it/handle/2318/132516

Vera Bolis, Claudia Busco, Valentina Aina, Claudio Morterra, Piero Ugliengo (2008)
Surface Properties of Silica-Based Biomaterials: CaSpecies at the Surface of Amorphous Silica As Model Sites.
https://iris.unito.it/handle/2318/55926

B Camarota, P Ugliengo, E Garrone, C Otero Arean, M R Delgado, S Inagaki, B Onida (2008)
IR and Computational Characterization of CO Adsorption on a Model Surface, the Phenylene Periodic Mesoporous Organosilca with Crystalline Walls.
https://iris.unito.it/handle/2318/132347

M Corno, A Pedone, M C Menziani, R Dovesi, P Ugliengo (2008)
A Computational Multiscale Approach to the Modeling of dynamical properties of 45S5 Bioglass®.
https://iris.unito.it/handle/2318/89439

Marta Corno, Albert Rimola, Claudia Busco, Vera Bolis, Piero Ugliengo (2008)
Modellizzazione ab initio dell?interazione tra biomolecole e le superfici di idrossiapatite.
https://iris.unito.it/handle/2318/91510

B Civalleri, F J Torres, R Demichelis, A Terentyev, P Ugliengo (2008)
Ab initio investigation of the interaction of H2 with lithium exchanged low-silica chabazites.
https://iris.unito.it/handle/2318/60869

P Ugliengo (2008)
MOLDRAW: a program to display and manipulate molecular and crystalline structures.
https://iris.unito.it/handle/2318/42993

S Tosoni, B Civalleri, F Pascale, P Ugliengo (2008)
Hydroxylated crystalline edingtonite silica faces as models for the amorphous silica surface.
https://iris.unito.it/handle/2318/60122

B Civalleri, C M Zicovich-Wilson, L Valenzano, P Ugliengo (2008)
B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals.
https://iris.unito.it/handle/2318/47263

P Ugliengo, M Sodupe, F Musso, I J Bush, R Orlando, R Dovesi (2008)
Realistic models of hydroxylated amorphous silica surfaces and MCM-41 mesoporous material simulated by large-scale periodic B3LYP calculations.
https://iris.unito.it/handle/2318/133223

(242007)
Intermolecular interactions between inorganic solid surfaces and small organic molecules. A ab-initio study.
https://iris.unito.it/handle/2318/193

F J TORRES, B CIVALLERI, A TERENTYEV, P UGLIENGO, C PISANI (2007)
Theoretical Study of Molecular Hydrogen Adsorption in Mg-Exchanged Chabazite.
https://iris.unito.it/handle/2318/25013

C BUSCO, V BOLIS, P UGLIENGO (2007)
Masked Lewis Sites in Proton-Exchanged Zeolites: A Computational and Microcalorimetric Investigation.
https://iris.unito.it/handle/2318/25012

A RIMOLA, M SODUPE, P UGLIENGO (2007)
Aluminosilicate Surfaces as Promoters for Peptide Bond Formation: an assessment of Bernal's Hypothesis by ab initio Methods.
https://iris.unito.it/handle/2318/24987

L GIORDANO, D RICCI, G PACCHIONI, P UGLIENGO (2007)
The structure of monolayer SiO2 on Mo(112): A 2-D [Si-O-Si] network or isolated [SiO4] units? Reply to comment.
https://iris.unito.it/handle/2318/25014

A RIMOLA, L RODRIGUEZ-SANTIAGO, P UGLIENGO, M SODUPE (2007)
Is the Peptide Bond Formation Activated by Cu2+ Interactions? Insights from Density Functional Calculations.
https://iris.unito.it/handle/2318/25011

M CORNO, R ORLANDO, B CIVALLERI, P UGLIENGO (2007)
Periodic B3LYP study of hydroxyapatite (001) surface modelled by thin layer slabs.
https://iris.unito.it/handle/2318/24985

A PEDONE, M CORNO, B CIVALLERI, G MALAVASI, M C MENZIANI, U SEGRE, P UGLIENGO (2007)
An ab initio parametrized interatomic force field for hydroxyapatite.
https://iris.unito.it/handle/2318/24988

L REGLI, S BORDIGA, C BUSCO, C PRESTIPINO, P UGLIENGO, A ZECCHINA, C LAMBERTI (2007)
Functionalization of zeolitic cavities: Grafting NH2 groups in framework T sites of B-SSZ-13 - A way to obtain basic solids catalysts?
https://iris.unito.it/handle/2318/39720

M Corno, P Ugliengo, L Bertinetti, G Martra, C Busco, V Bolis (2007)
NATURE AND STRUCTURE OF THE HYDRATED LAYER AT THESURFACE OF NANOSIZED HYDROXYAPATITE.
https://iris.unito.it/handle/2318/89664

Piero Ugliengo (2007)
Molecular architectures, nanometric voids and computer graphics.
https://iris.unito.it/handle/2318/108203

M Corno, L Bertinetti, V Bolis, C Busco, G Martra, P Ugliengo (2007)
Structural and chemical properties of the hydroxyapatite surface. A computational ab initio and a microcalorimetric/IR spectroscopic characterization.
https://iris.unito.it/handle/2318/90002

M Corno, P Ugliengo, L Bertinetti, G Martra, C Busco, V Bolis (2007)
Ca SPECIES AT THE SURFACE OF NANOSIZED HYDROXYAPATITE.A COMPUTATIONAL AB INITIO AND A MICROCALORIMETRIC/IRSPECTROSCOPIC STUDY.
https://iris.unito.it/handle/2318/89663

M Corno, P Ugliengo (2007)
Ab-initio QM study of hydroxyapatite (001) and (010) surfaces in interaction with water.
https://iris.unito.it/handle/2318/88601

S TOSONI, C TUMA, J SAUER, B CIVALLERI, P UGLIENGO (2007)
A comparison between plane wave and Gaussian-type orbital basis sets for hydrogen bonded systems: Formic acid as a test case.
https://iris.unito.it/handle/2318/24986

G MALAVASI, M C MENZIANI, A PEDONE, B CIVALLERI, M CORNO, P UGLIENGO (2007)
A computational multiscale strategy to the study of amorphous materials.
https://iris.unito.it/handle/2318/25010

(232006)
Interazioni intermolecolari in complessi organometallici.
https://iris.unito.it/handle/2318/154

M BREGOLATO, V BOLIS, C BUSCO, P UGLIENGO, S BORDIGA, F CAVANI, N BALLARINI, L MASELLI, S PASSERI, I ROSSETTI, L FORNI (2006)
Methylation of phenol over high-silica beta zeolite:Effect of zeolite acidity and crystal size on catalyst behaviour.
https://iris.unito.it/handle/2318/2396

S TOSONI, K DOLL, P UGLIENGO (2006)
Hydrogen bond in layered materials: Structural and vibrational properties of kaolinite by a periodic B3LYP approach.
https://iris.unito.it/handle/2318/5573

A RIMOLA, S TOSONI, M SODUPE, P UGLIENGO (2006)
Does Silica Surface Catalyse Peptide Bond Formation? New Insights from First-Principles Calculations.
https://iris.unito.it/handle/2318/5568

A RIMOLA, M SODUPE, S TOSONI, B CIVALLERI, P UGLIENGO (2006)
Interaction of glycine with isolated hydroxyl groups at the silica surface: first principles B3LYP periodic simulation.
https://iris.unito.it/handle/2318/5570

V BOLIS, C BUSCO, P UGLIENGO (2006)
Thermodynamic study of water adsorption in high-silica zeolites.
https://iris.unito.it/handle/2318/5571

M CORNO, C BUSCO, B CIVALLERI, P UGLIENGO (2006)
Periodic ab initio study of structural and vibrational features of hexagonal hydroxyapatite Ca-10(PO4)(6)(OH)(2).
https://iris.unito.it/handle/2318/5572

G CROCE, M MILANESIO, D VITERBO, M CLERICUZIO, P UGLIENGO, G APPENDINO (2006)
Anionic and photochemical behaviour of the medium-sized terpenoid ketone 8-dehydro-12-O-methyl-deacylhallerin.
https://iris.unito.it/handle/2318/5574

Torres FJ, Civalleri B, Pisani C, Ugliengo P (2006)
An ab initio periodic study of acidic chabazite as a candidate for dihydrogen storage.
https://iris.unito.it/handle/2318/74481

M Corno, C Busco, B Civalleri, A Pedone, P Ugliengo (2006)
Role of Calcium Hydroxyapatite in Bioglasses: an Ab-Initio Study.
https://iris.unito.it/handle/2318/89662

M Corno, P Ugliengo, B Civalleri, C Busco (2006)
Ab initio QM study of hydroxyapatite (001) and (100) surfaces.
https://iris.unito.it/handle/2318/90393

E GARRONE, B ONIDA, B BONELLI, C BUSCO, P UGLIENGO (2006)
Molecular water on exposed Al3+ cations is a source of acidity in silicoaluminas.
https://iris.unito.it/handle/2318/39076

R ORLANDO, F J TORRES, F PASCALE, P UGLIENGO, C ZICOVICH-WILSON, R DOVESI (2006)
Vibrational Spectrum of Katoite Ca3Al2[(OH)4]3: A Periodic ab Initio Study.
https://iris.unito.it/handle/2318/25038

S TOSONI, F PASCALE, P UGLIENGO, R ORLANDO, V R SAUNDERS, R DOVESI (2005)
Quantum mechanical calculation of the OH vibrational frequency in crystalline solids.
https://iris.unito.it/handle/2318/38819

A RIMOLA, S TOSONI, M SODUPE, P UGLIENGO (2005)
Peptide bond formation activated by the interplay of Lewis and Brønsted catalysts.
https://iris.unito.it/handle/2318/5569

B ONIDA, B CAMAROTA, P UGLIENGO, Y GOTO, S INAGAKI, E GARRONE (2005)
Mesoporous Benzene-Silica Hybrid Materials with a Different Degree of Order in the Wall Structure: An IR Comparative Study.
https://iris.unito.it/handle/2318/25016

L GIORDANO, D RICCI, G PACCHIONI, P UGLIENGO (2005)
Structure and vibrational spectra of crystalline SiO2 ultra-thin films on Mo(112).
https://iris.unito.it/handle/2318/25020

E GARRONE, F GEOBALDO, P RIVOLO, G P SALVADOR, L PALLAVIDINO, L BOARINO, G AMATO, E GIAMELLO, M CHIESA, R GOBETTO, P UGLIENGO (2005)
Boron passivation and its reactivation in mesoporous silicon. A "chemical" model.
https://iris.unito.it/handle/2318/25018

B ONIDA, L BORELLO, C BUSCO, P UGLIENGO, Y GOTO, S INAGAKI, E GARRONE (2005)
The Surface of Ordered Mesoporous Benzene-Silica Hybrid Material: An Infrared and ab Initio Molecular Modeling Study.
https://iris.unito.it/handle/2318/25021

P UGLIENGO, C BUSCO, B CIVALLERI, C M ZICOVICH-WILSON (2005)
Carbon monoxide adsorption on alkali and proton-exchanged chabazite: an ab-initio periodic study using the CRYSTAL code.
https://iris.unito.it/handle/2318/25017

Marta Corno, Piero Ugliengo, Claudia Busco (2005)
Role of Calcium Hydroxyapatite in Bioglasses: ab-initio characterization of its Surface Properties.
https://iris.unito.it/handle/2318/89661

M CERRUTI, C MORTERRA, P UGLIENGO (2005)
Surface features of P-doped silica explored with CD3CN adsorption: can Si atoms act as Lewis centres?
https://iris.unito.it/handle/2318/40489

P Ugliengo, M Corno, C Busco (2005)
Calcium hydroxyapatite in bioglasses: ab-initio characterization of free (001) and (100) surfaces and their interaction with water.
https://iris.unito.it/handle/2318/89660

M Corno, P Ugliengo, B Civalleri, C Busco (2005)
AB-INITIO QM STUDY ON HYDROXYAPATITE (001) AND (100) SURFACES.
https://iris.unito.it/handle/2318/88792

E GARRONE, F GEOBALDO, P RIVOLO, G AMATO, L BOARINO, M CHIESA, E GIAMELLO, R GOBETTO, P UGLIENGO, A VIALE (2005)
A Nearly Insulator Nanostructured Porous Silicon becomes either a p or an n-Type Semiconductor upon Gas Adsorption.
https://iris.unito.it/handle/2318/21510

F PASCALE, C M ZICOVICH-WILSON, R ORLANDO, C ROETTI, P UGLIENGO, R DOVESI (2005)
Vibration frequencies of Mg3Al2Si3O12 pyrope. An ab initio study with the CRYSTAL code.
https://iris.unito.it/handle/2318/36926

P RIVOLO, F GEOBALDO, G P SALVADOR, L PALLAVIDINO, P UGLIENGO, E GARRONE (2005)
Carriers reactivation in P+-type porous silicon accompanies hydrogen desorption.
https://iris.unito.it/handle/2318/25019

X SOLANS-MONFORT, M SODUPE, V BRANCHADELL, J SAUER, R ORLANDO, P UGLIENGO (2005)
Adsorption of NH3 and H2O in Acidic Chabazite. Comparison of ONIOM Approach with Periodic Calculations.
https://iris.unito.it/handle/2318/101303

V BOLIS, A BARBAGLIA, M BROYER, B CIVALLERI, P UGLIENGO (2004)
Entrapping molecules in zeolites nanocavities: A thermodynamic and ab-initio study.
https://iris.unito.it/handle/2318/5544

F PASCALE, S TOSONI, C ZICOVICH-WILSON, P UGLIENGO, R ORLANDO, R DOVESI (2004)
Vibrational spectrum of brucite, Mg(OH)2: a periodic ab initio quantum mechanical calculation including OH anharmonicity.
https://iris.unito.it/handle/2318/5567

M MERAWA, P LABEGUERIE, P UGLIENGO, K DOLL, R DOVESI (2004)
The structural, electronic and vibrational properties of LiOH and NaOH: an ab initio study.
https://iris.unito.it/handle/2318/25041

P UGLIENGO, F PASCALE, M MERAWA, P LABEGUERIE, S TOSONI, R DOVESI (2004)
Infrared Spectra of Hydrogen-Bonded Ionic Crystals: Ab Initio Study of Mg(OH)2 and beta-Be(OH)2.
https://iris.unito.it/handle/2318/25037

C BUSCO, A BARBAGLIA, M BROYER, V BOLIS, G M FODDANU, P UGLIENGO (2004)
Characterization of Lewis and Bronsted acidic sites in H-MFI and H-BEA zeolites: a thermodynamic and ab initio study.
https://iris.unito.it/handle/2318/25039

F GEOBALDO, P RIVOLO, P UGLIENGO, E GARRONE (2004)
A new route to the surface functionalization of porous silicon.
https://iris.unito.it/handle/2318/25040

F PASCALE, P UGLIENGO, B CIVALLERI, R ORLANDO, P D', ARCO, R DOVESI (2004)
The katoite hydrogarnet Si-free Ca3Al2([OH]4)3: A periodic Hartree-Fock and B3-LYP study.
https://iris.unito.it/handle/2318/43158

X SOLANS-MONFORT, V BRANCHADELL, M SODUPE, C M ZICOVICH-WILSON, E GRIBOV, G SPOTO, C BUSCO, P UGLIENGO (2004)
Can Cu+-exchanged zeolites store molecular hydrogen? An ab-initio periodic study compared with low-temperature FTIR.
https://iris.unito.it/handle/2318/38122

M CERRUTI, C MORTERRA, P UGLIENGO (2004)
Surface features of P-doped silica: a comparison between IR spectroscopy and theoretical modelling.
https://iris.unito.it/handle/2318/32916

P YU STOROZHEV, C OTERO AREAN, E GARRONE, P UGLIENGO, V A ERMOSHIN, A A TSYGANENKO (2003)
FTIR spectroscopic and ab initio evidence for an amphipathic character of CO bonding with silanol groups.
https://iris.unito.it/handle/2318/25044

M MERAWA, B CIVALLERI, P UGLIENGO, Y NOEL, A LICHANOT (2003)
Structural, electronic, and vibrational properties of solid Sr(OH)(2), calculated with different Hamiltonians.
https://iris.unito.it/handle/2318/5566

B CIVALLERI, A M FERRARI, M LLUNELL, R ORLANDO, M MERAWA, P UGLIENGO (2003)
Cation selectivity in alkali-exchanged chabazite: An ab initio periodic study.
https://iris.unito.it/handle/2318/5565

V BOLIS, M BROYER, A BARBAGLIA, C BUSCO, G M FODDANU, P UGLIENGO (2003)
Van der Waals interactions on acidic centres localized in zeolites nanocavities: a calorimetric and computer modeling study.
https://iris.unito.it/handle/2318/25043

P UGLIENGO, A DAMIN (2003)
Are dispersive forces relevant for CO adsorption on the MgO(001) surface? [Erratum to document cited in CA138:227214].
https://iris.unito.it/handle/2318/25045

S BORINI, P UGLIENGO (2003)
The Si-H-B complex in p+-type porous silicon: A theoretical approach.
https://iris.unito.it/handle/2318/25042

P UGLIENGO, A DAMIN (2002)
Are dispersive forces relevant for CO adsorption on the MgO(001) surface?
https://iris.unito.it/handle/2318/5564

F PASCALE, P UGLIENGO, B CIVALLERI, R ORLANDO, PH D', ARCO, R DOVESI (2002)
Hydrogarnet defect in chabazite and sodalite zeolites: a periodic Hartree-Fock and B3-LYP.
https://iris.unito.it/handle/2318/22030

B BONELLI, B CIVALLERI, P UGLIENGO, Z GABELICA, E GARRONE (2002)
Adducts of alkali-metal ions with the C equivalent to C triple bond: an experimental and ab initio study.
https://iris.unito.it/handle/2318/5545

V BOLIS, C BUSCO, S BORDIGA, P UGLIENGO, C LAMBERTI, A ZECCHINA (2002)
Calorimetric IR spectroscopic study of the interaction of NH3 with variously prepared defective silicalites, comparison with ab initio computational data.
https://iris.unito.it/handle/2318/1315

P UGLIENGO, A DAMIN (2002)
Are dispersive relevant for CO adsorption on the MgO(001) surface?
https://iris.unito.it/handle/2318/25046

G MALLIA, R ORLANDO, C ROETTI, P UGLIENGO, R DOVESI (2001)
F center in LiF: A quantum mechanical ab initio investigation of the hyperfine interaction between the unpaired electron at the vacancy and its first seven neighbors.
https://iris.unito.it/handle/2318/25085

A DAMIN, R DOVESI, A ZECCHINA, P UGLIENGO (2001)
CO/MgO(001) at different CO coverages: a periodic ab initio Hartree-Fock and B3-LYP study.
https://iris.unito.it/handle/2318/39078

I ROGGERO, B CIVALLERI, P UGLIENGO (2001)
Modeling physisorption with the ONIOM method: the case of NH3 at the isolated hydroxyl group of the silica surface.
https://iris.unito.it/handle/2318/37329

S BORDIGA, P UGLIENGO, A DAMIN, C LAMBERTI, G SPOTO, A ZECCHINA, G SPANÒ, R BUZZONI, L DALLORO, F RIVETTI (2001)
Hydroxyls nests in defective silicalites and strained structures derived upon dehydroxylation: vibrational properties and theoretical modelling.
https://iris.unito.it/handle/2318/10830

S BORDIGA, I ROGGERO, P UGLIENGO, A ZECCHINA, V BOLIS, G ARTIOLI, R BUZZONI, G MARRA, F RIVETTI, G SPANO, C LAMBERTI (2000)
Characterization of defective silicalites.
https://iris.unito.it/handle/2318/25086

P UGLIENGO, B CIVALLERI, C M ZICOVICH-WILSON, R DOVESI (2000)
H-chabazite with variable Si/Al ratio: stability and OH vibrational frequency computed in a periodic LCAO B3-LYP approach.
https://iris.unito.it/handle/2318/39489

M CATTI, B CIVALLERI, P UGLIENGO (2000)
Structure and energetics of SiO2 polymorphs by quantum-mechanical and semiclassical approaches.
https://iris.unito.it/handle/2318/40063

B CIVALLERI, P UGLIENGO (2000)
First principles calculations of the adsorption of NH3 on a periodic model of the silica surface.
https://iris.unito.it/handle/2318/37054

B BONELLI, B CIVALLERI, B FUBINI, P UGLIENGO, C OTERO AREAN, E GARRONE (2000)
Experimental and Quantum Chemical Studies on the Adsorption of Carbon Dioxide on Alkali-Metal-Exchanged ZSM-5 Zeolites.
https://iris.unito.it/handle/2318/25087

B CIVALLERI, S CASASSA, E GARRONE, C PISANI, P UGLIENGO (1999)
Quantum Mechanical Ab Initio Characterization of a Simple Periodic Model of the Silica Surface.
https://iris.unito.it/handle/2318/25117

B CIVALLERI, E GARRONE, P UGLIENGO (1999)
Cage-like clusters as models for the hydroxyls of silica: ab initio calculation of 1H and 29Si NMR chemical shifts.
https://iris.unito.it/handle/2318/25118

E GARRONE, A BARBAGLIA, B ONIDA, B CIVALLERI, P UGLIENGO (1999)
Spectroscopic and thermodynamic study of the H-bonding of olefins onto the isolated hydroxyl of amorphous silica.
https://iris.unito.it/handle/2318/25115

M MILANESIO, P UGLIENGO, D VITERBO, G APPENDINO (1999)
Ab Initio Conformational Study of the Phenylisoserine Side Chain of Paclitaxel.
https://iris.unito.it/handle/2318/25119

B CIVALLERI, E GARRONE, P UGLIENGO (1999)
Cagelike Clusters as Models for the Isolated Hydroxyls of Silica: Ab Initio B3-LYP Calculations of the Interaction with Ammonia.
https://iris.unito.it/handle/2318/25116

Piero UGLIENGO, Edoardo GARRONE, Anna Maria FERRARI, Adriano ZECCHINA, Carlos OTERO AREAN (1999)
QUANTUM CHEMICAL CALCULATIONS AND EXPERIMENTAL EVIDENCE FOR O-BONDING CARBON MONOXIDE IN ALKALINE EXCHANGED ZEOLITES.
https://iris.unito.it/handle/2318/117400

ORLANDO R, DOVESI R, P UGLIENGO, ROETTI C, SAUNDERS V R (1999)
A quantum mechanical periodic ab initio approach to Materials Science: the CRYSTAL program.
https://iris.unito.it/handle/2318/39505

P UGLIENGO, B CIVALLERI, R DOVESI, C M ZICOVICH-WILSON (1999)
Periodic B3-LYP calculations on H-Edingtonites, both alone and interacting with acetylene.
https://iris.unito.it/handle/2318/40463

P UGLIENGO, E GARRONE, M P FERRARI, A ZECCHINA, C OTERO AREAN (1999)
Quantum chemical calculations and experimental evidence for O-bonding of carbon monoxide to alkali metal cations in zeolites.
https://iris.unito.it/handle/2318/10795

B CIVALLERI, E GARRONE, P UGLIENGO (1998)
Vibrational modes of isolated hydroxyls of silica computed ab initio in a cluster approach.
https://iris.unito.it/handle/2318/25121

BUSSOLIN G, CASASSA S, PISANI C, P UGLIENGO (1998)
Ab initio study of HCl and HF interaction with crystalline ice. I. Physical adsorption.
https://iris.unito.it/handle/2318/25123

G Bussolin, S Casassa, C Pisani, P Ugliengo (1998)
Ab-iniito study of HCl and HF interaction with crystalline Ice.
https://iris.unito.it/handle/2318/61695

B CIVALLERI, C M ZICOVICH-WILSON, P UGLIENGO, V R SAUNDERS, R DOVESI (1998)
A periodic ab initio study of the structure and relative stability of silica polymorphs.
https://iris.unito.it/handle/2318/25122

I N SENCHENYA, B CIVALLERI, P UGLIENGO, E GARRONE (1998)
H3SiOH and F3SiOH as models for isolated hydroxyl groups of amorphous silica. An ab initio study of the adducts with dihydrogen and carbon monoxide.
https://iris.unito.it/handle/2318/25120

B CIVALLERI, E GARRONE, P UGLIENGO (1998)
Ab Initio Study of the Adducts of Small Molecules with the Isolated Hydroxyl of Silica and the Bronsted Site in Zeolites: A Comparison between B3-LYP and MP2 Methods.
https://iris.unito.it/handle/2318/25124

B ONIDA, M ALLIAN, E BORELLO, P UGLIENGO, E GARRONE (1997)
IR Study of the Adsorption of Unsaturated Hydrocarbons on Highly Outgassed Silica: Spectroscopic and Thermodynamic Results.
https://iris.unito.it/handle/2318/25139

B CIVALLERI, E GARRONE, P UGLIENGO (1997)
Density functional study of hydrogen-bonded systems: energetic and vibrational features of some gas-phase adducts of hydrogen fluoride.
https://iris.unito.it/handle/2318/25149

P UGLIENGO, B CIVALLERI, E GARRONE (1997)
Density functional study of hydrogen-bonded systems: from gas-phase adducts to catalytically relevant systems.
https://iris.unito.it/handle/2318/25126

S CASASSA, P UGLIENGO, C PISANI (1997)
Proton-ordered models of ordinary ice for quantum-mechanical studies.
https://iris.unito.it/handle/2318/25140

M MILANESIO, R BIANCHI, P UGLIENGO, C ROETTI, D VITERBO (1997)
Vitamin C at 120 K: experimental and theoretical study of the charge density.
https://iris.unito.it/handle/2318/25125

S BORDIGA, B CIVALLERI, G SPOTO, C PAZE, C LAMBERTI, P UGLIENGO, A ZECCHINA (1997)
Repulsive and attractive interactions between Bronsted sites and hydrocarbon species with partial carbocationic character in restricted spaces: comparison of IR results and ab initio calculations.
https://iris.unito.it/handle/2318/25127

A M FERRARI, P UGLIENGO, E GARRONE (1996)
Ab initio study of the adducts of carbon monoxide with alkaline cations.
https://iris.unito.it/handle/2318/25142

P UGLIENGO, FERRARI A M, ZECCHINA A, GARRONE, E (1996)
Structure and Vibrational Features of Complexes between Unsaturated Hydrocarbons and Acidic Sites in Silica and Zeolites: An ab Initio Study.
https://iris.unito.it/handle/2318/25144

I N SENCHENYA, E GARRONE, P UGLIENGO (1996)
An ab initio study of terminal SiOH and bridging Si(OH)Al groups in zeolites and their interaction with carbon monoxide.
https://iris.unito.it/handle/2318/25141

Piero UGLIENGO, Anna Maria FERRARI, Adriano ZECCHINA, Edoardo GARRONE (1996)
STRUCTURE AND VIBRATIONAL FEATURES OF COMPLEXES BETWEEN UNSATURATED HYDROCARBONS AND ACIDIC SITES IN SILICA AND ZEOLITES: AN AB INITIO STUDY.
https://iris.unito.it/handle/2318/120977

C PISANI, S CASASSA, P UGLIENGO (1996)
Proton-ordered ice structures at zero pressure. A quantum-mechanical investigation.
https://iris.unito.it/handle/2318/25143

E Garrone, B Onida, G Spanò, G Spoto, P Ugliengo, A Zecchina (1995)
Spectroscopic evaluation of the relative acidity of the bridged hydroxyl species in zeolites and the isolated hydroxyl species in amorphous silica.
https://iris.unito.it/handle/2318/116612

M ALLIAN, E BORELLO, P UGLIENGO, G SPANO, E GARRONE (1995)
Infrared Spectroscopy Study of the Adsorption of Carbonyl Compounds on Severely Outgassed Silica: Spectroscopic and Thermodynamic Results.
https://iris.unito.it/handle/2318/25145

A M FERRARI, E GARRONE, G SPOTO, P UGLIENGO, A ZECCHINA (1995)
Reactions of silica strained rings: an experimental and ab-initio study.
https://iris.unito.it/handle/2318/25147

J SAUER, P UGLIENGO, E GARRONE, V R SAUNDERS (1994)
Theoretical Study of van der Waals Complexes at Surface Sites in Comparison with the Experiment.
https://iris.unito.it/handle/2318/25148

V BOLIS, C MORTERRA, B FUBINI, P UGLIENGO, E GARRONE (1993)
Temkin-type model for the description of induced heterogeneity: CO adsorption on group 4 transition metal dioxides.
https://iris.unito.it/handle/2318/32915

A M FERRARI, E GARRONE, P UGLIENGO (1993)
Ab initio study of the gas-phase equilibrium between (H2O)4 and (H2O)8.
https://iris.unito.it/handle/2318/25151

P UGLIENGO, D VITERBO, G CHIARI (1993)
MOLDRAW. Molecular graphics on a personal computer.
https://iris.unito.it/handle/2318/25150

E GARRONE, P UGLIENGO, G GHIOTTI, E BORELLO, V R SAUNDERS (1993)
Ab initio and experimental study of the interaction of nitrous oxide with the isolated hydroxyl of silica.
https://iris.unito.it/handle/2318/25152

B FUBINI, V BOLIS, A CAVENAGO, E GARRONE, P UGLIENGO (1993)
Structural and induced heterogeneity at the surface of some silica polymorphs from the enthalpy of adsorption of various molecules.
https://iris.unito.it/handle/2318/25153

A M FERRARI, P UGLIENGO, E GARRONE (1993)
Geminal silica hydroxyls as adsorbing sites: an ab initio study.
https://iris.unito.it/handle/2318/25154

E GARRONE, P UGLIENGO, A M FERRARI (1992)
Ab-initio studies of silica surface hydroxyls and of their interaction with small molecules.
https://iris.unito.it/handle/2318/25146

V BOLIS, B FUBINI, E GARRONE, C MORTERRA, P UGLIENGO (1992)
Induced heterogeneity at the surface of group 4 dioxides as revealed by carbon monoxide adsorption at room temperature.
https://iris.unito.it/handle/2318/25171

P UGLIENGO, A BLEIBER, E GARRONE, J SAUER, A M FERRARI (1992)
Relative propensity of methanol and silanol towards hydrogen bond formation.
https://iris.unito.it/handle/2318/25169

E GARRONE, V B KAZANSKII, L M KUSTOV, J SAUER, I N SENCHENYA, P UGLIENGO (1992)
Spectroscopic and ab initio study of the interaction of molecular hydrogen with the isolated silica hydroxyls and related systems.
https://iris.unito.it/handle/2318/25173

V Bolis, B Fubini, E Garrone, C Morterra, P Ugliengo (1992)
Induced heterogeneity at the surface of group IV dioxides as revealed by CO adsorption at room temperature.
https://iris.unito.it/handle/2318/116521

D AQUILANO, M RUBBO, M CATTI, A PAVESE, P UGLIENGO (1992)
Theoretical equilibrium and growth morphology of anhydrite (CaSO4) crystals.
https://iris.unito.it/handle/2318/37421

E GARRONE, P UGLIENGO (1992)
Ideal adsorption on a lattice with exclusion of nearest neighbors.
https://iris.unito.it/handle/2318/25174

P UGLIENGO, D VITERBO, G APPENDINO, G CHIARI (1992)
Structural and conformational studies on sesquiterpenoids. Part II: X-ray, molecular mechanics and NMR analysis of slovanolides.
https://iris.unito.it/handle/2318/25170

B FUBINI, V BOLIS, A CAVENAGO, P UGLIENGO (1992)
Ammonia and water as probes for the surface reactivity of covalent solids: cristobalite and silicon carbide.
https://iris.unito.it/handle/2318/25172

C MORTERRA, L ORIO, V BOLIS, P UGLIENGO (1991)
Bi-dimensional carbon monoxide clusters at the surface of polycrystalline monoclinic zirconia.
https://iris.unito.it/handle/2318/25175

E GARRONE, P UGLIENGO (1991)
Twofold adsorption of a molecule at the same site: the case of the isolated hydroxyl at the silica surface.
https://iris.unito.it/handle/2318/25177

Pogliani L , Viterbo D , Giannini M , Ceruti M , Ugliengo P (1991)
Study of (1-alkoxyethyl)diphenylphosphine oxides. IV. Conclusive conformational study by NMR and molecular mechanics calculations.
https://iris.unito.it/handle/2318/63693

E GARRONE, P UGLIENGO (1991)
Modeling the interaction of molecules with the silica surface hydroxyl: an overview.
https://iris.unito.it/handle/2318/25176

P UGLIENGO, V R SAUNDERS, E GARRONE (1990)
Silanol as a model for the free hydroxyl of amorphous silica: ab initio calculations of the interaction with formaldehyde.
https://iris.unito.it/handle/2318/25185

P UGLIENGO, G APPENDINO, G CHIARI, D VITERBO (1990)
Conformational study of shiromodiol and related epoxygermacranes: x-ray, molecular mechanics, and NMR analyses.
https://iris.unito.it/handle/2318/25178

Pogliani L , Viterbo D , Niccolai N , Ceruti M , Ugliengo P (1990)
Study of (1-alkoxyethyl)diphenylphosphine oxides. III. Nuclear magnetic resonance analysis.
https://iris.unito.it/handle/2318/62202

P UGLIENGO, V R SAUNDERS, E GARRONE (1990)
Silanol as a model for the free hydroxyl of amorphous silica: ab-initio calculations of the interaction with water.
https://iris.unito.it/handle/2318/25186

E Giamello, E Garrone, P Ugliengo, M Che, A J Tench (1989)
Experimental evidence of the hyperfine interaction between a surface superoxide species on MgO and a neighbouring hydroxylic proton.
https://iris.unito.it/handle/2318/114707

E GIAMELLO, E GARRONE, P UGLIENGO, M CHE, A J TENCH (1989)
Experimental evidence for the hyperfine interaction between a surface superoxide species on magnesium oxide and a neighboring hydroxylic proton.
https://iris.unito.it/handle/2318/25189

Ugliengo P , Ahmed J , Viterbo D , Calleri M , Ceruti M (1989)
Study of (1-alkoxyethyl)diphenylphosphine oxides. I. Syntheses and structural analyses of phenylethoxy, methoxy and isopentyloxy derivatives.
https://iris.unito.it/handle/2318/63779

Ugliengo P , Ahmed J , Viterbo D , Ceruti M (1989)
Study of (1-alkoxyethyl)diphenylphosphine oxides. II. Conformational analysis by theoretical calculations.
https://iris.unito.it/handle/2318/63778

P UGLIENGO, V R SAUNDERS, E GARRONE (1989)
Silanol as a model for the free hydroxyl of amorphous silica: ab initio calculations of the interaction with ammonia.
https://iris.unito.it/handle/2318/25187

Pogliani L , Viterbo D , Ceruti M , Ugliengo P (1989)
Comparison of experimental and molecular modelling results on phosphine oxides.
https://iris.unito.it/handle/2318/61412

P UGLIENGO, V R SAUNDERS, E GARRONE (1989)
Silanol as a model for the free hydroxyl of amorphous silica: quantum-mechanical calculation of the interaction with carbon monoxide.
https://iris.unito.it/handle/2318/25190

E GARRONE, P UGLIENGO (1989)
Stepwise adsorption at the same site: a thermodynamic treatment.
https://iris.unito.it/handle/2318/25192

P UGLIENGO, E GARRONE (1989)
Silanol as a model for the free hydroxyl of amorphous silica: comparison between experimental and calculated ab initio vibrational features.
https://iris.unito.it/handle/2318/25188

E GIAMELLO, P UGLIENGO, E GARRONE (1989)
Superoxide ions formed on magnesium oxide through the agency of presorbed molecules. 1. Spectroscopic electron spin resonance features.
https://iris.unito.it/handle/2318/25191

M CERUTI, F VIOLA, F DOSIO, L CATTEL, P BOUVIER-NAVE, P UGLIENGO (1988)
Stereospecific synthesis of squalenoid epoxide vinyl ethers as inhibitors of 2,3-oxidosqualene cyclase.
https://iris.unito.it/handle/2318/25206

Ceruti M , Viola F , Dosio F , Cattel L , Bouvier-Navé P , Ugliengo P (1988)
Stereospecific synthesis of squalenoid epoxide vinyl ethers as inhibitors of 2,3-oxidosqualene cyclase.
https://iris.unito.it/handle/2318/62241

P UGLIENGO, D VITERBO, M CALLERI (1988)
Structural and molecular orbital study of the furazan N-oxide system. Structures of 3-amino-4-methylfurazan N-oxide and 4-amino-3-methylfurazan N-oxide, and molecular orbital calculations.
https://iris.unito.it/handle/2318/25205

P Ugliengo, E Garrone, E Giamello (1987)
Structure and molecular orbital calculations of a 29 electrons species at the MgO surface: CNO32- radical ion.
https://iris.unito.it/handle/2318/116095

G APPENDINO, G CHIARI, P UGLIENGO, D VITERBO (1987)
Methylation of hallerin: conformational aspects from x-ray analysis and MO calculations.
https://iris.unito.it/handle/2318/25208

P UGLIENGO, E GARRONE, E GIAMELLO (1987)
Structure and molecular orbital calculations of a 29 electron species at the magnesium oxide surface: the carbon nitrogen oxide (CNO32-) radical ion.
https://iris.unito.it/handle/2318/25207

M CALLERI, G RANGHINO, P UGLIENGO, D VITERBO (1986)
Structural and molecular-orbital study of the furoxan ring. Structures of 3-phenylfuroxan and 4-phenylfuroxan and comparison with related structures.
https://iris.unito.it/handle/2318/25209

P UGLIENGO, C PISANI (1983)
Trigonometric series expansion of projected densities of states.
https://iris.unito.it/handle/2318/25219

C PISANI, R DOVESI, P UGLIENGO (1983)
Comparison of different approaches to the study of local defects in crystals. I. Theoretical considerations and computational schemes.
https://iris.unito.it/handle/2318/25218

C PISANI, P UGLIENGO (1982)
Special point schemes for evaluating the expansion coefficients of state densities into orthogonal functions.
https://iris.unito.it/handle/2318/25220

Corsi di insegnamento

Ricevimento studenti

Sempre, previo accordo telefonico o e-mail
presso il Dipartimento di Chimica IFM
Via Pietro Giuria 7, 10125 Torino

Temi di ricerca

  • Molecular Modeling
  • Simulation of biomaterials (hydroxyapatite, silica, Hench glass)
  • Simulation of adsorption of biomolecules at inorganic surfaces
  • Prebiotic Chemistry
  • Astrochemistry

Riferimenti bibliometrici

ResearcherID: H-6373-2015
Scopus Author ID: 7003814779

 

 

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