PIERO UGLIENGO EXTENDED CV
(17-01-2016)
PERSONAL DATA
Working address: Dipartimento Chimica Via P. Giuria 7, I-10125 Torino, Italy
Phone at work: +39-011-6704596
FAX at work: +39-011-2364596
E-mail: [email protected]
Web Home Page: http://alturl.com/ofqko
Skype: piero_ugliengo
Email: [email protected]
ORCID: orcid.org/0000-0001-8886-9832
ResearcherID: H-6373-2015
Scopus Author ID: 7003814779
ACADEMIC PROGRESSION
Piero Ugliengo (PU) obtained his Laurea degree with top marks (five years, of which one year
spent for the experimental thesis) in chemistry from the University of Torino in 1981 under the
tutoring of Prof. Cesare Pisani. In 1983, as a winner of a national wide selection run by the Italian
Public Instruction Ministry, he entered the Physical Chemistry Institute of the University of Torino as
a researcher working in the field of structural chemistry. In 1992, he was appointed to the Faculty of
Science of the University of Torino as Associate Professor of structural chemistry after a national wide
selection run by the Italian Public Instruction Ministry. In 2014 he got the national habilitation for full
professorship in physical chemistry and was appointed full professor in Physical Chemistry in 2015.
He has been working at the Chemistry Department IFM of the University of Torino (now Chemistry
Department). PU is also active member of the Nanostructured Interfaces and Surfaces (NIS,
hhtp://www.nis.unito.it) since its foundation.
SCIENTIFIC INTERESTS
General subjects: The scientific activity of PU is on the use of atomistic molecular modeling
techniques to elucidate the physico-chemical features in a number of chemistry relevant problems.
In the early days, PU used simulation to supplement structural data for molecular crystals in order to
understand the role of packing forces on the molecular conformation of the isolated molecules. Since
then, PU interests switched to the quantum mechanical simulation of adsorption process occurring
at the oxide surfaces, as the result of an intense collaboration with the international recognized
experimental group headed by A. Zecchina (University of Torino) involved in surface chemistry
related problems. In particular, silica based and apatites materials were the subject of the modeling
studies. A brief list of the PU interests is shown in the following .
Molecular crystals: the work, together with D. Viterbo, adopted semiempirical and molecular
mechanics methods to understand and supplement structural information from X-ray diffraction
experiments carried out in our Department. The focus was on crystals of compounds of
pharmaceutical interest. A relevant example of that work is on the electronic, conformational and
structural characterization of the ascorbic acid crystal (Milanesio, M.; Bianchi, R.; Ugliengo, P.; Roetti,
C.; Viterbo, D., Vitamin C at 120 K: experimental and theoretical study of the charge density. J. Mol.
Struct. THEOCHEM 1997, 419, 139-154). More recently, a renewed interest in molecular crystals,
stimulated the development of a dispersion corrected hybrid density functional (B3LYP-D*). The
method provides accurate prediction of structure and thermochemistry of molecular crystals, as
testified by the comparison with experiment and MP2 results (Maschio, L.; Civalleri, B.; Ugliengo, P.;
Gavezzotti, A., Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement
of Localized Moller-Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical TwoBody Calculations. J. Phys. Chem. A 2011, 115 (41), 11179-11186).
Silica: Silica is a ubiquitous material on Earth and has an outstanding number of technological
applications. PU focused on the physico-chemical properties of their surfaces, for both amorphous
and crystalline phases, including catalysts based on microporous acidic zeolites. As silica surfaces are
reach in SiOH groups (silanols), PU characterized the H-bond interaction between silanols and with
adsorbates. PU developed, together with Dr. A. Pedone (Modena University), a new force field
(FFSiOH) predicting structure, energetics and dynamics of hydroxylated silica surfaces with high
accuracy. PU proposes physically sound models of silica surfaces, starting from small cluster models
up to realistic models of both amorphous and mesoporous silica through the adoption of the periodic
approach. Two review papers summarized this kind of work (Sauer, J.; Ugliengo, P.; Garrone, E.;
Saunders, V. R., Theoretical-Study of Van-Der-Waals Complexes at Surface Sites in Comparison with
the Experiment. Chem. Rev. 1994, 94 (7), 2095-2160 and Rimola, A.; Costa, D.; Sodupe, M.; Lambert,
J.-F.; Ugliengo, P., Silica Surface Features and Their Role in the Adsorption of Biomolecules:
Computational Modeling and Experiments. Chem. Rev. 2013, 113 (6), 4216-4313). Recent work
focused on the simulation of the ibuprofen in the context of both drug/excipient interaction and drug
delivery by using realistic models of amorphous silica and MCM-41 mesoporous silica, respectively.
In this context, PU stimulated the development of the massive parallel version of CRYSTAL code, in
collaboration with Prof. R. Dovesi.
Biomaterials: Hydroxyapatites (chemical composition Ca10(PO4)6(OH)2) and its carbonated
analogous are relevant as biomaterials being the main constituent of bones and teeth. PU focused
on these biomaterials of ceramic nature, as a collaboration within a National project headed by Prof.
Claudio Morterra and funded by the Italian Ministry of University (MIUR). The main target has been
hydroxyapatite bulk and its most common surfaces. PU, together with Dr. A. Pedone (Modena
University) developed a new force field apt to simulate the bulk and surfaces. The Hench’s bioglass
(a glass with SiO2-CaO-Na2O-P2O5 composition) has also been the subject of intense investigation by
classical molecular dynamics and B3LYP periodic calculations to predict its structure and vibrational
spectrum. Further work focused on modelling the interaction of small biomolecules with the
hydroxyapatite surfaces and to elucidate the role of pre-adsorbed water in the proteins
folding/unfolding induced by the hydroxyapatite surfaces. A recent perspective of the field
summarizes the main results (Corno, M.; Rimola, A.; Bolis, V.; Ugliengo, P., Hydroxyapatite as a key
biomaterial: quantum-mechanical simulation of its surfaces in interaction with biomolecules. Phys.
Chem. Chem. Phys. 2010, 12 (24), 6309-6329).
Prebiotic and astrochemistry: PU recently collaborated with Dr. A. Rimola and Prof. M. Sodupe
(Autonomous University of Barcelona) to simulate reactions relevant to prebiotic chemistry, in the
context of origin of life. The focus was on the oligomerization of aminoacids induced by the catalytic
role of aluminosilicate and silica oxides. Along the same line of interest, PU studied the interstellar
dust particles (IDP water ice/olivines) in cold/hot molecular clouds, respectively (Rimola, A.; Sodupe,
M.; Ugliengo, P., Aluminosilicate surfaces as promoters for peptide bond formation: An assessment
of Bernal's hypothesis by ab initio methods. J. Am. Chem. Soc. 2007, 129 (26), 8333-8344. Rimola, A.;
Sodupe, M.; Ugliengo, P., Computational Study of Interstellar Glycine Formation Occurring at Radical
Surfaces of Water-ice Dust Particles. Astrophys. J. 2012, 754 (1)).
Hydrogen storage materials: PU has also been involved in a European project FLYHY (Local PI, Prof.
Marcello Baricco) devoted to study the role of fluorine in modulating the thermodynamic properties
of potentially interesting hydrides based on light cations. The key point was to use quantum
mechanical calculations to explore a rather large dataset of potentially promising hydrides by
modulating their thermochemistry properties as a function of the selected halogen (Corno, M.;
Pinatel, E.; Ugliengo, P.; Baricco, M., A computational study on the effect of fluorine substitution in
LiBH4. J. Alloys Compd. 2011, 509, S679-S683).
BIBLIOMETRICS
As a result of this scientific trajectory, PU co-authorship 208 papers on peer-reviewed
international journals (with an ISI-WOK h-index of 43) and has given more than 50 talks in meetings,
seminars and events of scientific interest. PU is also involved in public engagement activities.
Autorship distribution (17-01-2016)
Google Scholar ranking (17-01-2016)
http://scholar.google.it/citations?user=CPu1J3YAAAAJ&hl=it&o
i=ao
ISI Web of Science (17-01-2016)
Research Gate (17-01-2016)
SCIENTIFIC TUTORING
PU tutored the following PhD thesis:
1.
1998-2000. Il legame ad idrogeno in sistemi molecolari e cristallini: studio computazionale ab
initio. PhD: Bartolomeo Civalleri. Chemical Science PhD School, University of Torino.
2.
2000-2003. Study of Lewis/Bronsted acidity in zeolites by the combined use of computational
and experimental techniques. PhD: Claudia Busco. Chemical Science PhD School, University of Torino
3.
2003-2006. Intermolecular interactions between inorganic solid surfaces and small organic
molecules. An ab-inito study. PhD: Sergio Tosoni. Chemical Science PhD School, University of Torino.
4.
2004-2007. Ab-initio modelling of biomaterials: the cases of hydroxyapatite and 45S5
bioglass. PhD: Marta Corno. Chemical Science PhD School, University of Torino.
5.
2008-2011. Theoretical Study of the Surface Properties of Crystalline and Amorphous Silica
Polymorphs. PhD: Federico Musso. Programa de Doctorado en Quimica Teorica y Computacional,
Autonomous University of Barcelona (UAB).
6.
2010-2013. Ab initio simulation of ceramic biomaterials and their interaction with
biomolecules. PhD: Fabio Chiatti. PhD School in Science and Innovative Technologies. University of
Torino.
7.
2011-2014. Quantum Mechanical Simulation of Biomolecules at the Interface with Inorganic
Oxides. PhD: Massimo Delle Piane. PhD School in Science and Innovative Technologies. University of
Torino.
8.
2015-2018. Large-scale ab initio simulations of electronic and structural features of ceramic
biomaterial surfaces and their interactions with biomolecules. PhD: Michele Cutini. PhD School in
Science and Innovative Technologies. University of Torino.
PU has been the supervisor of 5 temporary research fellowships (Dr. Marta Corno) and one PostDoc
(2008-2009) (Dr. Albert Rimola), granted by the Spanish Ramón Areces
Foundation
(http://www.fundacionareces.es/). The PU group hosted 6 PhD students from abroad for short (three
months) periods (Xavier Solans-Monfort, 2002 e 2003, Universitad Autonoma di Barcellona; David
Hugas, 2004, Universitad de Girona; Albert Rimola, 2005, Universitad Autonoma de Barcelona; Flora
Elisabeth Imrie, 2011, University of Aberdeen; Elisa Jimenez Izal, 2011, Euskal Herriko Unibertsitatea).
The PU group has hosted for 2 months Dr. Jamieson Keir Christie of the London University College as
a PostDoc to work on the simulation of phosphorous based bioglasses as granted by HPC-Europa2
Transnational Access programme.
SCIENTIFIC PROJECTS
PU has actively contributed to several funded research projects, and acted as a PI in specific
projects for the allocation of computing resources.
- 2002. ‘Nanostructured oxidic materials for adsorption and catalysis’. Coordinator Prof. C.
Morterra. Funding Organism: National consortium of Materials Science and Technology
(INSTM).
- 2003. “The interface between silica-based materials and biomolecules and/or cell models”.
Coordinator Prof. C. Morterra. Funding Organism: National consortium of Materials Science
and Technology (INSTM).
- 2004. “Study of physical and chemical surface features of silica powder in relationships with
the response elicited in cellular systems”. National Coordinator Prof. D. Ghigo, Local
Coordinator P. Ugliengo. Funding Organism: Italian Ministry of Research and University
(MIUR).
- 2004. ‘Nanostructured biocompatible materials for biomedical applications’. Coordinator Prof.
C. Morterra. Funding Organism: Piedmont Regional Scientific Council.
- 2006. “Interface phenomena in silica-based nanostructured biocompatible
materials contacted with biological systems”. Coordinator Prof. C. Morterra. Funding
Organism: Italian Ministry of Research and University (MIUR).
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2007. Ab-initio simulation of Hench bioglass. Distributed European Infrastructure for Super
Computing Applications (http://www.deisa.eu/). PI of the project granted with 200000 HPC
hours.
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2007. Simulation of peptide folding induced by inorganic materials (BCV-2008-2-0013). PI of
the project granted with 400000 hours at Mare Nostrum, Barcelona Supercomputing Center
(http://www.bsc.es/).
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2009. FLYHY - Fluorine Substituted High Capacity Hydrides for Hydrogen Storage at low
Working Temperatures. Project local PI M. Baricco, FP7, Grant agreement no.: N° 226943-2,
lasting 36 months.
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2010. SILDRUG(HP10A7WAF8): Large Scale B3LYP-D simulation of silica-based carriers for drug
delivery. PI of the ISCRA (http://www.hpc.cineca.it/services/iscra) project granted with
553000 HPC hours on IBM/sp6 del CINECA (http://www.cineca.it/). Period: 19/07/2010 19/09/2011.
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2011. IBUMCM(HP10AN1YJ1): Quantum mechanical modeling of the interaction of ibuprofen
with the mesoporous MCM-41 material. PI of the ISCRA
(http://www.hpc.cineca.it/services/iscra) project granted with 800000 HPC hours on the IBM
BluGene/Q-Fermi del CINECA (http://www.cineca.it/). Period: 14/12/2011 - 14/04/2013.
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Partecipant to the “Advances in nanostructured materials and interfaces for key
technologies”, Progetti di Ricerca di Ateneo, funded by Compagnia di San Paolo-Linea 1A,
2011. project ID: ORTO11RRT5.
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2012. Mesoporous silica for drug delivery: a quantum mechanical simulation (2011050810). PI
of the project granted with 20000000 hours from the Partnership for Advanced Computing in
Europe (PRACE) (http://www.prace-ri.eu/hpc-access?lang=en) on the HPC SuperMUC
Petascale system at Leibniz-Rechenzentrum (http://www.lrz.de/english/). Period: 01/09/2012
- 31/04/2013.
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MATERA: subcontracting on "Elaboration of bioactive surfaces by combining Dielectric Barrier
Discharge and site-specific attachment of biomolecules" with the Centre de Recherche Public
- Gabriel Lippmann (http://www.crpgl.lu/) – Luxembourg. Period: 01/02/2012 – 30/09/2013.
NATIONAL AND INTERNATIONAL COLLABORATIONS
PU collaborate with:
- Dr. Alfonso Pedone at the Department of Chemical and Geological Sciences, University of
Modena and Reggio Emilia on the topic devoted to simulation of bioglasses and mesoporous
silica.
- Prof. Barbara Onida of the Dipartimento di Scienza Applicata e Tecnologia at the Politecnico
di Torino on the drug delivery by mesoporous silica materials.
- Prof. Giovanni Valdrè of the Dipartimento di Scienze Biologiche, Geologiche e Ambientali at
the Univeristy of Bologna on biomaterials based on hydroxyapatites.
- Prof. Nadia Balucani of the Dipartimento di Chimica, Biologia e Biotecnologie, University of
Perugia on astrochemistry of molecules of prebiotic interest.
- Dr. Albert Rimola and Prof. Mariona Sodupe at the Universitat Autonoma de Barcelona on
prebiotic chemistry related problems
- Dr. Cecilia Ceccarelli of the IPAG, Observatoire de Grenoble, Universitè J. Fourier de Grenoble
on astrochemical problems.
- Dr. J-F. Lambert at the Universite' de Pierre et Marie Curie – Paris on silica based materials
- Dr. Dominique Costa at the Institut de Recherches de Chimie de Paris UMR 8247 ENSCP
Chimie Paristech on adsorption at silica and hydroxyapatites surfaces.
PU spent short visits for scientific collaborations and projects:
- Daresbury Laboratory in England in 1985, 1986 and 1987 for periods of three months,
working with Dr. Victor R. Saunders on the molecular modeling of adsorbates on amorphous
silica surfaces. During his staying PU has developed the program ANHARM to accurately and
efficiently solve the 1D nuclear Schrödinger equation. The ANHARM program has been used
in many laboratories and has been included in CRYSTAL06 to treat anharmonicity of H
containing bonds.
- Humboldt University in Berlin (1992-94) working with Prof. Joachim Sauer on the modeling of
zeolites and silica surfaces.
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In 2004 to spent three months at the Universitat Autonoma de Barcelona in the group of Prof.
Mariona Sodupe on a proposal “The role of mineral surfaces in the origin of life: an ab-initio
approach” which has received financial support from the High-Performance-Europe network.
In 2005 has been awared of an invited professorship by the Agencia de Gestio d’Aiuts
Universitaris i de Recerca della Generalita’ di Catalunia to spend three months in the same
group on the role of aluminosilicates as catalysts of the peptide bond formation in the
prebiotic.
In 2009 PU has been visiting professor for one month at Universite' de Pierre et Marie Curie
(Paris) to work with Jean-Francois Lambert to the proposal of a special issue of the Chemical
Society Review devoted to prebiotic chemistry (Chem. Soc. Rev. 41, 5365-5568, 2012).
In 2011 PU has been awared of an invited professorship for three months by the Universitat
Autonoma de Barcelona to work on the simulation of crystalline silica surfaces.
Since 2004 he is regularly visiting the group of Prof. Mariona Sodupe (for at least one month
a year) as a foreign member of the funded scientific project headed by Mariona Sodupe.
In 2013 he started a collaboration with Dr. Jamieson Keir Christie of the London University
College on a EPSRC granted project to work on the simulation of phosphorous based
bioglasses.
EDITORIAL AND REFEREE BOARDS
PU is member of the:
- International advisory board of the Horizons in Hydrogen Bond Research and has organized
the XV conference on Horizons in Hydrogen Bond Research in Torino in 2001.
- Advisory board of Royal Society Journal CrystEngChem.
- Organizing committee (webmaster) of the XXI Italian Chemistry Society Conference held in
Turin, June 2003.
- Organizing committee (Chair) of the international NIS Colloquium “First chemical steps
towards the origin of life”.
- Scientific committee (Vice Chair) of the Congress of Theoretical Chemists of Latin Expression
CHITEL2015 held in Torino, 2015.
- Physical chemistry division of the Italian Chemical Society.
- Association of Italian Crystallography.
- European Crystallographic Association.
- American Chemical Society (Physical Chemistry +Astrochemistry).
- Management Committee of the [CM1401 IT] COST Action CM1401 “Our Astro-Chemical
History”,
- National Consortium of Materials Science and Technology (INSTM), which coordinates a
network of 43 research units involving over 1800 affiliated scientists
- Nanostructured Interfaces and Surfaces (NIS) center of Excellence of the University of Torino.
PU acted as a referee for the following Journals:
- Journal of Physical Chemistry
- Chemistry of Materials
- Langmuir
- Journal of American Chemical Society
- Journal of Molecular Structure (THEOCHEM)
- Journal of Chemical Physics
- Chemical Physics Letters
- Surface Science
- Physical Chemistry Chemical Physics
- Journal of Catalysis
- CrystEngComm
- Proceeding of the National Academy of Science
- Many others.
PU is a regular reviewer for the RES-Red Española de Supercomputación to grant computing
resources to Spanish research groups.
PATENTS
P. Ugliengo does not hold patents. Nevertheless, he holds the rights of the molecular graphic
program MOLDRAW (http://www.moldraw.unito.it) which he has developed since 1988. The
program allows rendering and manipulating molecular structures, as either molecules or crystals. The
program interfaces to a variety of crystallographic databases (Cambridge Structural Data Bank,
Inorganic Crystallographic Structural Data Bank, Protein Data Bank) and can handle output results
from Gaussian, MOPAC, CRYSTAL and VASP codes. Since May 2007, MOLDRAW has been downloaded
by about 6500 researchers in the world, whose distribution is shown by the map below. Number of
visits is available at http://www.moldraw.unito.it/_sgg/f10000.htm (see maps below).
In 2010 PU helped the development of the user interface of the J-ICE program (http://jice.sourceforge.net/) which allows the rendering of molecules, crystals and biomolecules on the web.
The program which has been developed by Dr. Pieremanuele Canepa, is based on the Java engine
Jmol (http://www.jmol.org) developed by Bob Hanson
TEACHING DUTIES AND PUBLIC ENGAGEMENT
PU teaches Chemical Kinetics, Structural Chemistry and Chemistry on the world wide web
courses to Chemistry students. He also teaches Molecular Modeling courses to Biotecnology
students. PU has supervised several bachelor and master student thesis. PU has been involved as a
teacher in many editions of the summer school ‘Ab initio modeling in solid state chemistry - MSSC’
organized by the group of Theoretical Chemistry of the University of Torino.
PU delivered talks with the focus on public engagement:
Ipotesi chimica sull’origine della vita: dal Big Bang alla comparsa dei primi organismi viventi
- Associazione delle Università della Terza Età, UNITRE, Università delle tre Età, Caluso 05-052007
- I seminari del Dipartimento di Chimica e Chimica Industriale, Genova 03-03-2009
- Orizzonti lontani: alla ricerca della vita extraterrestre, Scuola di Biotecnologie dell’Università
degli Studi di Torino, Torino 07-03-2010
- Festival della Scienza, Immaginazione, Genova 25-10-2012
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La scienza incontra il quotidiano, Istituto di Istruzione Superiore Ada Gobetti Marchesini –
Luigi Casale, Torino, 18-01-2016
Polvere cosmica e origine della vita
- NANODAY 2013, Agorà Scienza, Centro Interuniversitario, Centro Incontri Regione Piemonte,
Torino 06-03-2013
Quantum Mechanical Modeling as a Virtual Microscope to Understand Biomaterials
- IYCr2014 Anno Internazionale della Cristallografia, Impact of Crystallography on Modern
Science, Accademia delle Scienze di Torino, 25-06-2014
Architetture molecolari, spazi nanometrici e computer graphics
- Il Domino dello spazio: scienze, tecniche, rappresentazioni, CSI-Piemonte, Torino 20-10-2005
- Molecole, Cristalli e Materiali, Università degli Studi del Piemonte Orientale Amedeo
Avogadro, 03-05-2007
INVITED LECTURES, TALKS AND SCHOOLS
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P. Ugliengo (invited lecture), "Interaction of Molecules with a Cluster Model of Silica Hydroxyl: an ab-initio
Approach" Satellite Meeting of the VII International Congress of Quantum Chemistry "Reactive Species and
Reaction Mechanism in Catalysis" Lione, 5-7 Luglio 1991.
P. Ugliengo (invited lecture), "Cluster approach to model acidic sites on silica and zeolites" Quantum Chemical
Aspects of Heterogeneous Catalysis, Post-conference satellite meeting of the 8th International Congress on
Quantum Chemistry, Berlino, June 26-28, 1994.
P. Ugliengo (invited lecture), "Performance of functionals: a comparison of calculated properties", School on:
Density Functional Theory for the study of complex oxides, The Royal Institution of London, Londra, 14-15
Maggio 2001.
P. Ugliengo (invited lecture), "Modeling the Brönsted acidity of H-faujasite, H-chabasite and H-edingtonite with
CRYSTAL-98 periodic code", Workshop on: Density Functional Theory for the study of complex oxides, The Royal
Institution of London, Londra, 16-18 Maggio 2001.
P. Ugliengo (invited lecture), “Computational methods for complex systems”, Advanced School on
Nanostructured Interfaces and Interphases, Torino, 1-3 Settembre 2002.
P. Ugliengo, C. Busco and B. Civalleri (invited lecture), “Simulazione ab-initio di silici e silico-allumine”, XXXII
Congresso della Associazione Italiana di Cristallografia, Brixen, 24-27 Settembre 2002.
P. Ugliengo and A. Damin (invited lecture), “ONIOM-type approach for the estimate of the dispersion
contribution in periodic physisorption problems”. CRYSTAL workshop on correlation in solids, Torino, 16-17
Settembre 2002.
P. Ugliengo (invited lecture), “Ab-initio Modeling of Zeolites”, MSSC2002 European Summer School Ab initio
modeling in solid state Chemistry, Torino, 8-13 Settembre 2002.
P. Ugliengo (invited lecture), “Ab-initio modeling of zeolites”, MSSC2003 Ab initio modeling in solid state
chemistry, Torino, 7-12 Settembre 2003.
P. Ugliengo (invited lecture), “Proprietes de surfaces et defauts”, Ecole d'automne de calcul ab initio dans les
solides, Université de Pau et des Pays de l'Adour, Pau, 19-22 Ottobre 2003.
P. Ugliengo (invited lecture), “Catalyse et modelisation des zeolithe”, Ecole d'automne de calcul ab initio dans
les solides, Université de Pau et des Pays de l'Adour, Pau, 19-22 Ottobre 2003.
P. Ugliengo (invited lecture) “Simulazione Quanto-meccanica di sistemi cristallini”, Scuola Nazionale in
Simulazioni Computazionali Multiscala applicate alle scienze dei materiali, Modena, 17-21 Febbraio 2003.
P. Ugliengo (plenary lecture), “Ab initio modeling of active sites in crystalline oxide (zeolites)”, IV Convegno
INSTM, Ischia, 2003.
P. Ugliengo (invited lecture), “Modellistica ab-initio di silici cristalline e ossidi compatti”, Seconda scuola
Nazionale in Simulazioni Computazionali Multiscala applicate alle scienze dei materiali, Modena, 16-20 Febbraio
2004.
P. Ugliengo (invited lecture), “Ab initio modelling of silica-based materials”, The 2004 Younger European
Chemists’ Conference, Torino, 25-29 Agosto 2004.
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P. Ugliengo (invited lecture), “Architetture molecolari, spazi nanometrici e computer graphics”, Il Dominio dello
Spazio: Scienze, Tecniche, Rappresentazioni, Consorzio per il Sistema Informativo, CSI Piemonte, Torino, 20-21
Ottobre, 2005.
P. Ugliengo e M. Corno (invited lecture), “Role of calcium hydroxyapatite in bioglasses: ab-initio characterization
of its surface properties”, NIS Colloquia, Nanostructured Oxide Surfaces, Torino (Italy), 17-18 Febbraio 2005.
P. Ugliengo (invited lecture), “Architetture Molecolari, spazi nanometrici e computer graphics”, 1Day Workshop
“Molecole, Cristalli, Materiali, Università del Piemonte Orientale, Facoltà di Scienze MFN, Alessandria 6 Luglio
2006.
P. Ugliengo (invited lecture), “Hydrogen bond at the surface of hydroxylated silica: first principles periodic
simulation of water and glycine adsorption”, VII Girona Seminar on the Nature of the Chemical Bond, Girona
(Spain), 20 Luglio 2006.
P. Ugliengo (invited lecture), “Adsorption at silica surfaces by ab-initio modelling: from early attempts to present
days”, Workshop: A day of Science dedicated to Prof. A. Zecchina, Torino 23 June 2006.
P. Ugliengo (invited lecture), “Role of Brönsted/Lewis sites at the surface of silica-based materials in the peptide
bond formation”, 11th International Conference on Theoretical Aspects of Catalysis, Schmockwitz, Berlin,
(Germany), 11-14 Giugno 2006.
P. Ugliengo et al (invited lecture), “Periodic B3LYP study of hydroxylated cristalline silica surfaces as source for
force-field development”, MSSC2007, Ab initio Modelling in Solid State Chemistry, Torino 2-7 Settembre 2007.
P. Ugliengo (invited lecture), “In silico prebiotic chemistry: aluminosilicate surfaces as promoters for the peptide
bond formation”, COST Action D41 “Oxide Surface Chemistry”, Annual Meeting, Verbania, 10-12 Aprile, 2008.
P. Ugliengo (invited lecture), “Hydrogen storage by adsorption in zeolites? A critical analysis”, NIS Colloquium,
Innovative Materials for Hydrogen Storage, Torino, 28 Novembre, 2008.
P. Ugliengo (invited lecture), “In silico prebiotic chemistry: aluminosilicate surfaces as promoters for the peptide
bond formation”, 2nd Summer School in Theoretical and Computational Chemistry of Catalonia, Prebiotic
Chemistry, Barcelona, Spain, 16-20 Giugno 2008.
P. Ugliengo, (invited lecture), “Hydrogen Storage in Zeolites”, 2nd Summer School in Theoretical and
Computational Chemistry of Catalonia, Nanoporous Materials, Barcelona, Spain, 16-20 Giugno 2008.
P. Ugliengo (invited lectures), “Ab initio Modeling of Oxides in Heterogeneous Catalysis. Part I (catalysis, solid
state, surfaces, QM methods) e Part II (peptide bond formation catalyzed by silica and aluminosilicates. Synthesis
of glycine catalyzed by water ice)”, European Winter school on Physical Organic Chemistry, e-WISPOC 2009,
Bressanone, 1-6 Febbraio, 2009. [http://www.chimica.unipd.it/wispoc/pubblica/program2009.pdf]
P. Ugliengo (invited lecture), “Ab-initio modelling of complex systems”, MSSC2009 International School, Ab Initio
Modeling in Solid State Chemistry, Torino 6-11 settembre 2009.
P. Ugliengo (plenary lecture), “Modelling of Biomaterials: Molecular Recognition at the Surfaces of Bioactive
Glasses”, 25th European Crystallographic Meeting, International Iunion of Crystallography, Istanbul, Turchia,1621 Agosto, 2009.
P. Ugliengo et al (invited lecture), “Large scale periodic B3LYP modeling of oxides relevant as biomaterials”,
Challenges in Modelling the Interface Between Biomolecules and Inorganic Surfaces, SimBioMa Workshop,
Schloss
Waldthausen,
Mainz,
Germany
,18–20
Marzo
2009.
http://www.esf.org/index.php?eID=tx_nawsecuredl&u=0&file=fileadmin/be_user/research_areas/PESC/Docu
ments/RNPs/FinalReport2011.pdf&t=1352401391&hash=0f9a677225c9aef04741865797a6c7c100c246dc]
P. Ugliengo (invited talk), “Computer simulations of prebiotic processes”, Astrochimica: molecule nello spazio e
nel tempo, Accademia Nazionale dei Lincei, Roma, 4-5 Novembre 2010.
P. Ugliengo (invited talk), “Computer simulation of prebiotic processes”, Annual Meeting of the COST Action D41
“Inorganic Oxides: Surfaces and Interfaces” Torino, 7-9 ottobre 2010.
P. Ugliengo (invited talk), “Challenging problems for quantum mechanical simulations of oxides”, Surface and
Catalysis: The contribution of Chemistry in Piedmont, Workshop in honour of Claudio Morterra, Torino, 6
Dicembre
2011.
[http://www.annodellachimica.unito.it/workshop_6dic/IYC_SurfacesCatalysis_MORTERRA_6dec2011.pdf]
P. Ugliengo et al (invited talk), “Molecular Recognition at the Surfaces of Hydroxyapatite Modeled by Periodic
DFT Methods Based on Localized Orbitals”, CECAM Workshop: ProSurf - Modeling Protein Interactions with Solid
Surfaces and Nanoparticles, Lausanne, Switzerland, 9-11 maggio 2011.[ http://www.cecam.org/workshop-2548.html]
P. Ugliengo et al (invited lecture), “Ab initio modeling of the adsorption at silica surfaces”, Challenges in
modelling the reaction chemistry of interstellar dust, Lorentz Center, International Center for workshops in the
Sciences,
Leiden,
The
Netherland,
19-23
Settembre,
2011.
[http://www.lorentzcenter.nl/lc/web/2011/468/info.php3?wsid=468&venue=Oort]
36.
37.
38.
39.
40.
41.
42.
43.
44.
45.
46.
47.
48.
P. Ugliengo et al (invited lecture) , Hydroxyapatite as a key biomaterial: quantum-mechanical simulation of its
surfaces in interaction with biomolecules, 2011 WATOC satellite meeting “Theoretical modeling of materials”,
Barcelona, 13-15 luglio 2011.
P. Ugliengo (invited lecture), “Molecular Recognition at the surfaces of hydroxyapatite modeled by periodic DFT
methods based on localized orbitals”, Ninth Triennial Congress of the WORLD ASSOCIATION OF THEORETICAL
AND COMPUTATIONAL CHEMISTS WATOC, Santiago de Compostela, Spain, 17-22 luglio, 2011.
[http://www.watoc.net/pdf/WATOC-2011_Programm.pdf]
P. Ugliengo et al (invited lecture), “Ab initio modeling of complex systems with MPP Crystal”, MSSC2011
International School, Ab Initio Modeling in Solid State Chemistry, Torino, 4-9 settembre 2011.
P. Ugliengo (invited lecture), “Challenging problems for quantum mechanical simulations of oxides”, Surface
and Catalysis: The contribution of Chemistry in Piedmont, Workshop in honour of Claudio Morterra, Torino, 6
Dicembre
2011).[http://www.annodellachimica.unito.it/workshop_6dic/IYC_SurfacesCatalysis_MORTERRA_6dec2011.pdf]
P. Ugliengo et al (invited lecture), “Interstellar Prebiotic Formation of Glycine, Delivery to Earth and
Polymerization on Feldspars”, IV Workshop Italian Astrobiology Society “From Astrophysics to Astrochemistry
towards
Astrobiology,
Perugia,
19-21
Settembre
2012.
[http://www.chm.unipg.it/chimgen/mb/exp3/sia/sia.htm]
P. Ugliengo (invited lecture), “Ipotesi chimica sull'origine della vita: dal big bang ai primi esseri viventi”, Festival
della Scienza di Genova - Immaginazione,
Genova, 25 Ottobre -4 Novembre, 2012.
[http://www.festivalscienzalive.it/site/home/immaginiamo-le-frontiere/articolo10615.html]
P. Ugliengo et al (invited lecture), “Drug delivery mediated by silica based support: does dispersion dominate
over H-bond interactions?”, Pisa Winter Modeling 2012 - Labeling, probing and sensing: how and when theory
meets experiments, Scuola Normale di Pisa, Pisa, 24 Febbraio 2012.
P. Ugliengo et al (invited lecture), “Interstellar prebiotic formation of glycine delivery to Earth and polymerization
on feldspars”, 14th International Conference on Theoretical Aspects of Catalysis, Vlissingen, The Netherlands,
26-30 Giugno 2012. [http://www.ictac14.org/program/]
P. Ugliengo (keynote lecture), “Can dispersion overcome H-bond interactions? The case of drugs adsorbed on
silicas modeled at DFT-D2 level”, QUITEL2013, XXXIX Theoretical Chemists of Latin Expression, Granada, Spain,
30 June-5 July 2013. [http://granada.congresoseci.com/quitel2013]
P. Ugliengo (invited lecture), “Quantum Mechanical Modeling of Molecular Recognition at the Surface of
Inorganic Biomaterials”, Workshop in Solid State Quantum Chemistry in honour of Cesare Pisani, Torino, Italy,
6-7 September 2013. [http://www.theochem.unito.it/WSSQC-13/Home.html]
P. Ugliengo (invited lecture), “Can dispersion overcome H-bond interactions? The case of drugs adsorbed on
silicas modeled at DFT-D2 level”, IV Jornada IQTCUB, 4th IQTCUB Symposium, Insitut de Quimica Teorica y
Computacional de la UB, Barcelona, Spain, 21 June 2013. [http://www.iqtc.ub.edu/ca/news/60-4th-iqtcubsymposium.html]
P. Ugliengo (oral talk), “Peptide Bond Formation Catalyzed by Silica Surfaces. Insights from DFT calculations”,
ORIGINS 2014 International Conference – 2nd ISSOL – The international Astrobiology Society and Bioastronomy,
Joint International Conference, Nara, Japan 06-07-2014/11-07-2014. [http://www.origin-life.gr.jp/origins2014/]
P. Ugliengo (invited lecture), “Can Dispersion Overcome H-bond Interactions? The Case of Drugs Adsorbed on
Amorphous Silica Surfaces and in Mesoporous Silica Pores as Modeled by DFT-D”, CECAM workshop: Emergent
structural and electronic phenomena at interfaces of nanoscale oxides, CECAM-EPFL, Lausanne, Switzerland, 810 April 2015. [http://www.cecam.org/workshop-1145.html]
25 MOST RELEVANT PUBLICATIONS OF PIERO UGLIENGO
1.
Peccati, F.; Corno, M.; Delle Piane, M.; Ulian, G.; Ugliengo, P.; Vadre, G., CO32- Mobility in Carbonate Apatite
As Revealed by Density Functional Modeling. J. Phys. Chem. C 2014, 118 (2), 1364-1369.
2.
Delle Piane, M.; Vaccari, S.; Corno, M.; Ugliengo, P., Silica-Based Materials as Drug Adsorbents: First Principle
Investigation on the Role of Water Microsolvation on Ibuprofen Adsorption. J. Phys. Chem. A 2014, 10.1021/jp411173k.
3.
Rimola, A.; Costa, D.; Sodupe, M.; Lambert, J.-F.; Ugliengo, P., Silica Surface Features and Their Role in the
Adsorption of Biomolecules: Computational Modeling and Experiments. Chem. Rev. 2013, 113 (6), 4216-4313.
4.
Delle Piane, M.; Corno, M.; Ugliengo, P., Does dispersion dominate over H-bonds in drug-surface interactions?
The case of silica-based materials as excipients and drug-delivery agents. J. Chem. Theory Comput. 2013, 9, 2404-2415.
5.
Chiatti, F.; Corno, M.; Sakhno, Y.; Martra, G.; Ugliengo, P., Revealing Hydroxyapatite Nanoparticle Surface
Structure by CO Adsorption: A Combined B3LYP and Infrared Study. J. Phys. Chem. C 2013, 117 (48), 25526-25534.
6.
Rimola, A.; Sodupe, M.; Ugliengo, P., Computational Study of Interstellar Glycine Formation Occurring at
Radical Surfaces of Water-ice Dust Particles. Astrophys. J. 2012, 754 (1).
7.
Rimola, A.; Aschi, M.; Orlando, R.; Ugliengo, P., Does Adsorption at Hydroxyapatite Surfaces Induce Peptide
Folding? Insights from Large-Scale B3LYP Calculations. J. Am. Chem. Soc. 2012, 134 (26), 10899-10910.
8.
Rimola, A.; Sakhno, Y.; Bertinetti, L.; Lelli, M.; Martra, G.; Ugliengo, P., Toward a Surface Science Model for
Biology: Glycine Adsorption on Nanohydroxyapatite with Well-Defined Surfaces. J. Phys. Chem. Lett. 2011, 2 (12), 13901394.
9.
Rimola, A.; Sodupe, M.; Ugliengo, P., Deep-space glycine formation via Strecker-type reactions activated by ice
water dust mantles. A computational approach. Phys. Chem. Chem. Phys. 2010, 12 (20), 5285-5294.
10.
Rimola, A.; Civalleri, B.; Ugliengo, P., Physisorption of aromatic organic contaminants at the surface of
hydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling study. Phys. Chem. Chem. Phys. 2010, 12 (24), 63576366.
11.
Corno, M.; Rimola, A.; Bolis, V.; Ugliengo, P., Hydroxyapatite as a key biomaterial: quantum-mechanical
simulation of its surfaces in interaction with biomolecules. Phys. Chem. Chem. Phys. 2010, 12 (24), 6309-6329.
12.
Ugliengo, P.; Zicovich-Wilson, C. M.; Tosoni, S.; Civalleri, B., Role of dispersive interactions in layered materials:
a periodic B3LYP and B3LYP-D* study of Mg(OH)(2), Ca(OH)(2) and kaolinite. J. Mater. Chem. 2009, 19 (17), 2564-2572.
13.
Rimola, A.; Ugliengo, P., The role of defective silica surfaces in exogenous delivery of prebiotic compounds:
clues from first principles calculations. Phys. Chem. Chem. Phys. 2009, 11 (14), 2497-2506.
14.
Rimola, A.; Sodupe, M.; Ugliengo, P., Affinity Scale for the Interaction of Amino Acids with Silica Surfaces. J.
Phys. Chem. C 2009, 113 (14), 5741-5750.
15.
Rimola, A.; Corno, M.; Zicovich-Wilson, C. M.; Ugliengo, P., Ab initio modeling of protein/biomaterial
interactions: competitive adsorption between glycine and water onto hydroxyapatite surfaces. Phys. Chem. Chem. Phys.
2009, 11 (40), 9005-9007.
16.
Corno, M.; Busco, C.; Bolis, V.; Tosoni, S.; Ugliengo, P., Water Adsorption on the Stoichiometric (001) and (010)
Surfaces of Hydroxyapatite: A Periodic B3LYP Study. Langmuir 2009, 25 (4), 2188-2198.
17.
Ugliengo, P.; Sodupe, M.; Musso, F.; Bush, I. J.; Orlando, R.; Dovesi, R., Realistic Models of Hydroxylated
Amorphous Silica Surfaces and MCM-41 Mesoporous Material Simulated by Large-scale Periodic B3LYP Calculations.
Adv. Mater. 2008, 20 (23), 4579-4583.
18.
Rimola, A.; Corno, M.; Zicovich-Wilson, C. M.; Ugliengo, P., Ab Initio Modeling of Protein/Biomaterial
Interactions: Glycine Adsorption at Hydroxyapatite Surfaces. J. Am. Chem. Soc. 2008, 130 (48), 16181-16183.
19.
Pedone, A.; Malavasi, G.; Menziani, M. C.; Segre, U.; Musso, F.; Corno, M.; Civalleri, B.; Ugliengo, P., FFSiOH: a
new force field for silica polymorphs and their hydroxylated surfaces based on periodic B3LYP calculations. Chem.
Mater. 2008, 20 (7), 2522-2531.
20.
Corno, M.; Pedone, A.; Dovesi, R.; Ugliengo, P., B3LYP simulation of the full vibrational spectrum of 45S5
bioactive silicate glass compared to nu-silica. Chem. Mater. 2008, 20 (17), 5610-5621.
21.
Rimola, A.; Sodupe, M.; Ugliengo, P., Aluminosilicate surfaces as promoters for peptide bond formation: An
assessment of Bernal's hypothesis by ab initio methods. J. Am. Chem. Soc. 2007, 129 (26), 8333-8344.
22.
Tosoni, S.; Doll, K.; Ugliengo, P., Hydrogen bond in layered materials: Structural and vibrational properties of
kaolinite by a periodic B3LYP approach. Chem. Mater. 2006, 18 (8), 2135-2143.
23.
Rimola, A.; Sodupe, M.; Tosoni, S.; Civalleri, B.; Ugliengo, P., Interaction of glycine with isolated hydroxyl groups
at the silica surface: First principles B3LYP periodic simulation. Langmuir 2006, 22 (15), 6593-6604.
24.
Solans-Monfort, X.; Branchadell, V.; Sodupe, M.; Zicovich-Wilson, C. M.; Gribov, E.; Spoto, G.; Busco, C.;
Ugliengo, P., Can Cu+-exchanged zeolites store molecular hydrogen? An ab-initio periodic study compared with lowtemperature FTIR. J. Phys. Chem. B 2004, 108 (24), 8278-8286.
25.
Ugliengo, P.; Damin, A., Are dispersive forces relevant for CO adsorption on the MgO(001) surface? Chem.
Phys. Lett. 2002, 366 (5-6), 683-690.
COMPLETE LIST OF PUBLICATIONS OF PIERO UGLIENGO
2015
1.
2.
3.
4.
5.
Rimola, A.; Ugliengo, P.; Sodupe, M., Strained ring motif at silica surfaces: A quantum mechanical study of their
reactivity towards protic molecules. Comput. Theoretical Chem. 2015, 1074, 168-177
Navarro-Ruiz, J.; Martinez-Gonzalez, J. A.; Sodupe, M.; Ugliengo, P.; Rimola, A., Relevance of silicate surface
morphology in interstellar H-2 formation. Insights from quantum chemical calculations. Monthly Not. Royal
Astronom. Soci. 2015, 453 (1), 914-924.
Morra, E.; Cuko, A.; Maurelli, S.; Berlier, G.; Ugliengo, P.; Chiesa, M., 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 pi Complexes. J. Phys. Chem. C 2015, 119 (46), 26046-26055.
Gignone, A.; Delle Piane, M.; Corno, M.; Ugliengo, P.; Onida, B., Simulation and Experiment Reveal a Complex
Scenario for the Adsorption of an Antifungal Drug in Ordered Mesoporous Silica. J. Phys. Chem. C 2015, 119
(23), 13068-13079.
Corno, M.; Delle Piane, M.; Monti, S.; Moreno-Couranjou, M.; Choquet, P.; Ugliengo, P., Computational Study of
Acidic and Basic Functionalized Crystalline Silica Surfaces as a Model for Biomaterial Interfaces. Langmuir 2015,
31 (23), 6321-6331.
2014
1.
Ulian, G.; Valdre, G.; Corno, M.; Ugliengo, P. DFT investigation of structural and vibrational properties of type B
and mixed A-B carbonated hydroxylapatite. Am. Mineral. 2014, 99, 117-127.
2.
Rimola, A.; Taquet, V.; Ugliengo, P.; Balucani, N.; Ceccarelli, C. Combined quantum chemical and modeling study
of CO hydrogenation on water ice. A&A 2014, 572, A70.
3.
Peccati, F.; Corno, M.; Delle Piane, M.; Ulian, G.; Ugliengo, P.; Vadre, G. CO32- Mobility in Carbonate Apatite As
Revealed by Density Functional Modeling. J. Phys. Chem. C 2014, 118, 1364-1369.
4.
Navarro-Ruiz, J.; Ugliengo, P.; Rimola, A.; Sodupe, M. B3LYP Periodic Study of the Physicochemical Properties of
the Nonpolar (010) Mg-Pure and Fe-Containing Olivine Surfaces. J. Phys. Chem. A 2014, 118, 5866-5875.
5.
Grove, H.; Rude, L. H.; Jensen, T. R.; Corno, M.; Ugliengo, P.; Baricco, M.; Sorby, M. H.; Hauback, B. C. Halide
substitution in Ca(BH4)(2). RSC Adv. 2014, 4, 4736-4742.
6.
Delle Piane, M.; Vaccari, S.; Corno, M.; Ugliengo, P. Silica-Based Materials as Drug Adsorbents: First Principle
Investigation on the Role of Water Microsolvation on Ibuprofen Adsorption. J. Phys. Chem. A 2014, 118, 5801-5807.
7.
Delle Piane, M.; Corno, M.; Pedone, A.; Dovesi, R.; Ugliengo, P. Large-Scale B3LYP Simulations of Ibuprofen
Adsorbed in MCM-41 Mesoporous Silica as Drug Delivery System. J. Phys. Chem. C 2014, 118, 26737-26749.
8.
Berardo, E.; Corno, M.; Cormack, A. N.; Ugliengo, P.; Tilocca, A. Probing the fate of interstitial water in bulk
bioactive glass by ab initio simulations. RSC Adv. 2014, 4, 36425-36436.
9.
Pinatel, E. R.; Corno, M.; Ugliengo, P.; Baricco, M., Effects of metastability on hydrogen sorption in fluorine
substituted hydrides. J. Alloys Compd. 2014, 615, S706-S710
10.
Navarro-Ruiz, J.; Ugliengo, P.; Rimola, A.; Sodupe, M., B3LYP Periodic Study of the Physicochemical Properties of
the Nonpolar (010) Mg-Pure and Fe-Containing Olivine Surfaces. J. Phys. Chem. A 2014, 118 (31), 5866-5875.
11.
Navarro-Ruiz, J.; Sodupe, M.; Ugliengo, P.; Rimola, A., Interstellar H adsorption and H2 formation on the
crystalline (010) forsterite surface: a B3LYP-D2* periodic study. Phys. Chem. Chem. Phys. 2014, 16 (33), 17447-17457.
2013
1.
Ulian, G.; Valdré, G.; Corno, M.; Ugliengo, P. The vibrational features of hydroxylapatite and type A carbonated
apatite: A first principle contribution. Am. Mineral. 2013, 98, 752-759.
2.
Ulian, G.; Valdre, G.; Corno, M.; Ugliengo, P. Periodic ab initio bulk investigation of hydroxylapatite and type A
carbonated apatite with both pseudopotential and all-electron basis sets for calcium atoms. Am. Mineral. 2013, 98, 410416.
3.
Rimola, A.; Costa, D.; Sodupe, M.; Lambert, J.-F.; Ugliengo, P. Silica Surface Features and Their Role in the
Adsorption of Biomolecules: Computational Modeling and Experiments. Chem. Rev. 2013, 113, 4216-4313.
4.
Delle Piane, M.; Corno, M.; Ugliengo, P. Does dispersion dominate over H-bonds in drug-surface interactions?
The case of silica-based materials as excipients and drug-delivery agents. J. Chem. Theory Comput. 2013, 9, 2404-2415.
5.
Chiatti, F.; Corno, M.; Sakhno, Y.; Martra, G.; Ugliengo, P. Revealing Hydroxyapatite Nanoparticle Surface
Structure by CO Adsorption: A Combined B3LYP and Infrared Study. J. Phys. Chem. C 2013, 117, 25526-25534.
6.
Berardo, E.; Pedone, A.; Ugliengo, P.; Corno, M. DFT Modeling of 45S5 and 77S Soda-Lime Phospho-Silicate Glass
Surfaces: Clues on Different Bioactivity Mechanism. Langmuir 2013, 29, 5749-5759.
2012
15.
Rude, L. H.; Corno, M.; Ugliengo, P.; Baricco, M.; Lee, Y. S.; Cho, Y. W.; Besenbacher, F.; Overgaard, J.; Jensen, T.
R. Synthesis and Structural Investigation of Zr(BH4)(4). J. Phys. Chem. C 2012, 116, 20239-20245.
16.
Rimola, A.; Sodupe, M.; Ugliengo, P. Computational Study of Interstellar Glycine Formation Occurring at Radical
Surfaces of Water-ice Dust Particles. Astrophys. J. 2012, 754.
17.
Rimola, A.; Corno, M.; Garza, J.; Ugliengo, P. Ab initio modelling of protein-biomaterial interactions: influence of
amino acid polar side chains on adsorption at hydroxyapatite surfaces. Philos. Trans. R. Soc. A 2012, 370, 1478-1498.
18.
Rimola, A.; Aschi, M.; Orlando, R.; Ugliengo, P. Does Adsorption at Hydroxyapatite Surfaces Induce Peptide
Folding? Insights from Large-Scale B3LYP Calculations. J. Am. Chem. Soc. 2012, 134, 10899-10910.
19.
Orlando, R.; Delle Piane, M.; Bush, I. J.; Ugliengo, P.; Ferrabone, M.; Dovesi, R. A new massively parallel version
of CRYSTAL for large systems on high performance computing architectures. J. Comput. Chem. 2012, 33, 2276-2284.
20.
Musso, F.; Mignon, P.; Ugliengo, P.; Sodupe, M. Cooperative effects at water-crystalline silica interfaces
strengthen surface silanol hydrogen bonding. An ab initio molecular dynamics study. Phys. Chem. Chem. Phys. 2012, 14,
10507-10514.
21.
Lambert, J.-F.; Sodupe, M.; Ugliengo, P. Prebiotic chemistry. Chem. Soc. Rev. 2012, 41, 5373-5374.
22.
Jimenez-Izal, E.; Chiatti, F.; Corno, M.; Rimola, A.; Ugliengo, P. Glycine Adsorption at Nonstoichiometric (010)
Hydroxyapatite Surfaces: A B3LYP Study. J. Phys. Chem. C 2012, 116, 14561-14567.
23.
Coasne, B.; Ugliengo, P. Atomistic model of micelle-templated mesoporous silicas: structural, morphological, and
adsorption properties. Langmuir 2012, 28, 11131-41.
24.
Chiatti, F.; Corno, M.; Ugliengo, P. Stability of the Dipolar (001) Surface of Hydroxyapatite. J. Phys. Chem. C 2012,
116, 6108-6114.
25.
Canepa, P.; Ugliengo, P.; Alfredsson, M. Elastic and Vibrational Properties of alpha- and beta-PbO. J. Phys. Chem.
C 2012, 116, 21514-21522.
26.
Bolis, V.; Busco, C.; Martra, G.; Bertinetti, L.; Sakhno, Y.; Ugliengo, P.; Chiatti, F.; Corno, M.; Roveri, N.
Coordination chemistry of Ca sites at the surface of nanosized hydroxyapatite: interaction with H2O and CO. Philos. Trans.
R. Soc. A 2012, 370, 1313-1336.
2011
27.
Zavorotynska, O.; Corno, M.; Damin, A.; Spoto, G.; Ugliengo, P.; Baricco, M. Vibrational Properties of MBH4 and
MBF4 Crystals (M = Li, Na, K): A Combined DFT, Infrared, and Raman Study. J. Phys. Chem. C 2011, 115, 18890-18900.
28.
Ugliengo, P.; Rimola, A.; Sodupe, M. In silico study of the interstellar prebiotic formation and delivery of glycine.
Rendiconti Lincei-Scienze Fisiche E Naturali 2011, 22, 137-144.
29.
Rimola, A.; Sakhno, Y.; Bertinetti, L.; Lelli, M.; Martra, G.; Ugliengo, P. Toward a Surface Science Model for
Biology: Glycine Adsorption on Nanohydroxyapatite with Well-Defined Surfaces. J. Phys. Chem. Lett. 2011, 2, 1390-1394.
30.
Musso, F.; Ugliengo, P.; Sodupe, M. Do H-Bond Features of Silica Surfaces Affect the H2O and NH3 Adsorption?
Insights from Periodic B3LYP Calculations. J. Phys. Chem. A 2011, 115, 11221-11228.
31.
Maschio, L.; Civalleri, B.; Ugliengo, P.; Gavezzotti, A. Intermolecular Interaction Energies in Molecular Crystals:
Comparison and Agreement of Localized Moller-Plesset 2, Dispersion-Corrected Density Functional, and Classical
Empirical Two-Body Calculations. J. Phys. Chem. A 2011, 115, 11179-11186.
32.
Fonnelop, J. E.; Corno, M.; Grove, H.; Pinatel, E.; Sorby, M. H.; Ugliengo, P.; Baricco, M.; Hauback, B. C.
Experimental and computational investigations on the AlH3/AlF3 system. J. Alloys Compd. 2011, 509, 10-14.
33.
Demichelis, R.; Noel, Y.; Ugliengo, P.; Zicovich-Wilson, C. M.; Dovesi, R. Physico-Chemical Features of Aluminum
Hydroxides As Modeled with the Hybrid B3LYP Functional and Localized Basis Functions. J. Phys. Chem. C 2011, 115,
13107-13134.
34.
De La Pierre, M.; Orlando, R.; Maschio, L.; Doll, K.; Ugliengo, P.; Dovesi, R. 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. J. Comput. Chem. 2011, 32, 1775-1784.
35.
Corno, M.; Pinatel, E.; Ugliengo, P.; Baricco, M. A computational study on the effect of fluorine substitution in
LiBH4. J. Alloys Compd. 2011, 509, S679-S683.
36.
Canepa, P.; Hanson, R. M.; Ugliengo, P.; Alfredsson, M. J-ICE: a new Jmol interface for handling and visualizing
crystallographic and electronic properties. J. Appl. Crystallogr. 2011, 44, 225-229.
37.
Canepa, P.; Chiatti, F.; Corno, M.; Sakhno, Y.; Martra, G.; Ugliengo, P. Affinity of hydroxyapatite (001) and (010)
surfaces to formic and alendronic acids: a quantum-mechanical and infrared study. Phys. Chem. Chem. Phys. 2011, 13,
1099-1111.
38.
Armandi, M.; Bolis, V.; Bonelli, B.; Arean, C. O.; Ugliengo, P.; Garrone, E. Silanol-Related and Unspecific
Adsorption of Molecular Ammonia on Highly Dehydrated Silica. J. Phys. Chem. C 2011, 115, 23344-23353.
2010
39.
Tosoni, S.; Civalleri, B.; Ugliengo, P. Hydrophobic Behavior of Dehydroxylated Silica Surfaces: A B3LYP Periodic
Study. J. Phys. Chem. C 2010, 114, 19984-19992.
40.
Rodriguez-Rodriguez, C.; Rimola, A.; Rodriguez-Santiago, L.; Ugliengo, P.; Alvarez-Larena, A.; Gutierrez-de-Teran,
H.; Sodupe, M.; Gonzalez-Duarte, P. Crystal structure of thioflavin-T and its binding to amyloid fibrils: insights at the
molecular level. Chem. Commun. 2010, 46, 1156-1158.
41.
Rimola, A.; Zicovich-Wilson, C. M.; Dovesi, R.; Ugliengo, P. Search and Characterization of Transition State
Structures in Crystalline Systems Using Valence Coordinates. J. Chem. Theory Comput. 2010, 6, 1341-1350.
42.
Rimola, A.; Sodupe, M.; Ugliengo, P. Deep-space glycine formation via Strecker-type reactions activated by ice
water dust mantles. A computational approach. Phys. Chem. Chem. Phys. 2010, 12, 5285-5294.
43.
Rimola, A.; Civalleri, B.; Ugliengo, P. Physisorption of aromatic organic contaminants at the surface of
hydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling study. Phys. Chem. Chem. Phys. 2010, 12, 6357-6366.
44.
Musso, F.; Ugliengo, P.; Solans-Monfort, X.; Sodupe, M. Periodic DFT Study of Radical Species on Crystalline Silica
Surfaces. J. Phys. Chem. C 2010, 114, 16430-16438.
45.
Mignon, P.; Ugliengo, P.; Sodupe, M.; Hernandez, E. R. Ab initio molecular dynamics study of the hydration of
Li+, Na+ and K+ in a montmorillonite model. Influence of isomorphic substitution. Phys. Chem. Chem. Phys. 2010, 12, 688697.
46.
Haworth, R.; Mountjoy, G.; Corno, M.; Ugliengo, P.; Newport, R. J. Probing vibrational modes in silica glass using
inelastic neutron scattering with mass contrast. Phys. Rev. B 2010, 81.
47.
Corno, M.; Rimola, A.; Bolis, V.; Ugliengo, P. Hydroxyapatite as a key biomaterial: quantum-mechanical
simulation of its surfaces in interaction with biomolecules. Phys. Chem. Chem. Phys. 2010, 12, 6309-6329.
48.
Civalleri, B.; Maschio, L.; Ugliengo, P.; Zicovich-Wilson, C. M. Role of dispersive interactions in the CO adsorption
on MgO(001): periodic B3LYP calculations augmented with an empirical dispersion term. Phys. Chem. Chem. Phys. 2010,
12, 6382-6386.
2009
49.
Ugliengo, P.; Zicovich-Wilson, C. M.; Tosoni, S.; Civalleri, B. Role of dispersive interactions in layered materials: a
periodic B3LYP and B3LYP-D* study of Mg(OH)(2), Ca(OH)(2) and kaolinite. J. Mater. Chem. 2009, 19, 2564-2572.
50.
Ugliengo, P.; Rimola, A.; Sodupe, M. In Silico Prebiotic Chemistry: Aluminosilicate Surfaces As Promoters for the
Peptide Bond Formation. Origins Life Evol. Biospheres 2009, 39, 197-198.
51.
Sodupe, M.; Rodriguez-Santiago, L.; Rimola, A.; Ugliengo, P. Is the Peptide Bond Formation Activated by Cu2+
Interactions? Insights from Density Functional Calculations. Origins Life Evol. Biospheres 2009, 39, 269-270.
52.
Rimola, A.; Ugliengo, P.; Sodupe, M. Formation versus Hydrolysis of the Peptide Bond from a Quantummechanical Viewpoint: The Role of Mineral Surfaces and Implications for the Origin of Life. International Journal of
Molecular Sciences 2009, 10, 746-760.
53.
Rimola, A.; Ugliengo, P. The role of defective silica surfaces in exogenous delivery of prebiotic compounds: clues
from first principles calculations. Phys. Chem. Chem. Phys. 2009, 11, 2497-2506.
54.
Rimola, A.; Sodupe, M.; Ugliengo, P. Affinity Scale for the Interaction of Amino Acids with Silica Surfaces. J. Phys.
Chem. C 2009, 113, 5741-5750.
55.
Rimola, A.; Corno, M.; Zicovich-Wilson, C. M.; Ugliengo, P. Ab initio modeling of protein/biomaterial interactions:
competitive adsorption between glycine and water onto hydroxyapatite surfaces (vol 11, pg 9005, 2009). Phys. Chem.
Chem. Phys. 2009, 11, 11662-11662.
56.
Rimola, A.; Corno, M.; Zicovich-Wilson, C. M.; Ugliengo, P. Ab initio modeling of protein/biomaterial interactions:
competitive adsorption between glycine and water onto hydroxyapatite surfaces. Phys. Chem. Chem. Phys. 2009, 11,
9005-9007.
57.
Noel, Y.; Demichelis, R.; Pascale, F.; Ugliengo, P.; Orlando, R.; Dovesi, R. Ab initio quantum mechanical study of
gamma-AlOOH boehmite: structure and vibrational spectrum. Phys. Chem. Miner. 2009, 36, 47-59.
58.
Musso, F.; Sodupe, M.; Corno, M.; Ugliengo, P. H-Bond Features of Fully Hydroxylated Surfaces of Crystalline
Silica Polymorphs: A Periodic B3LYP Study. J. Phys. Chem. C 2009, 113, 17876-17884.
59.
Mignon, P.; Ugliengo, P.; Sodupe, M. Theoretical Study of the Adsorption of RNA Bases on a Surface of Na+Montmorillonite. Origins Life Evol. Biospheres 2009, 39, 281-282.
60.
Mignon, P.; Ugliengo, P.; Sodupe, M. Theoretical Study of the Adsorption of RNA/DNA Bases on the External
Surfaces of Na+-Montmorillonite. J. Phys. Chem. C 2009, 113, 13741-13749.
61.
Dixon, S. Did space dust start life on Earth? Highlights in Chemical Science 2009, 6, C19.
62.
Corno, M.; Busco, C.; Bolis, V.; Tosoni, S.; Ugliengo, P. Water Adsorption on the Stoichiometric (001) and (010)
Surfaces of Hydroxyapatite: A Periodic B3LYP Study. Langmuir 2009, 25, 2188-2198.
63.
Civalleri, B.; Ugliengo, P.; Zicovich-Wilson, C. M.; Dovesi, R. Ab initio modeling of layered materials with the
CRYSTAL code: an overview. Z. Kristallogr. 2009, 224, 241-250.
2008
64.
Ugliengo, P.; Sodupe, M.; Musso, F.; Bush, I. J.; Orlando, R.; Dovesi, R. Realistic Models of Hydroxylated
Amorphous Silica Surfaces and MCM-41 Mesoporous Material Simulated by Large-scale Periodic B3LYP Calculations. Adv.
Mater. 2008, 20, 4579-4583.
65.
Tosoni, S.; Civalleri, B.; Pascale, F.; Ugliengo, P. Hydroxylated crystalline edingtonite silica faces as models for the
amorphous silica surface. J. Phys. Conf. Ser. 2008, 117, 012026.
66.
Torres, F. J.; Ugliengo, P.; Civalleri, B.; Terentyev, A.; Pisani, C. A review of the computational studies of protonand metal-exchanged chabazites as media for molecular hydrogen storage performed with the CRYSTAL code. Int. J.
Hydrogen Energy 2008, 33, 746-754.
67.
Rimola, A.; Ugliengo, P. A quantum mechanical study of the reactivity of (SiO)(2)-defective silica surfaces. J.
Chem. Phys. 2008, 128, 204702-204708.
68.
Rimola, A.; Corno, M.; Zicovich-Wilson, C. M.; Ugliengo, P. Ab Initio Modeling of Protein/Biomaterial Interactions:
Glycine Adsorption at Hydroxyapatite Surfaces. J. Am. Chem. Soc. 2008, 130, 16181-16183.
69.
Rimola, A.; Civalleri, B.; Ugliengo, P. Neutral vs Zwitterionic Glycine Forms at the Water/Silica Interface: Structure,
Energies, and Vibrational Features from B3LYP Periodic Simulations. Langmuir 2008, 24, 14027-14034.
70.
Pedone, A.; Malavasi, G.; Menziani, M. C.; Segre, U.; Musso, F.; Corno, M.; Civalleri, B.; Ugliengo, P. FFSiOH: a
new force field for silica polymorphs and their hydroxylated surfaces based on periodic B3LYP calculations. Chem. Mater.
2008, 20, 2522-2531.
71.
Corno, M.; Pedone, A.; Dovesi, R.; Ugliengo, P. B3LYP simulation of the full vibrational spectrum of 45S5 bioactive
silicate glass compared to nu-silica. Chem. Mater. 2008, 20, 5610-5621.
72.
Civalleri, B.; Zicovich-Wilson, C. M.; Valenzano, L.; Ugliengo, P. B3LYP augmented with an empirical dispersion
term (B3LYP-D*) as applied to molecular crystals (vol 10, pg 405, 2008). Crystengcomm 2008, 10, 1693-1693.
73.
Civalleri, B.; Zicovich-Wilson, C. M.; Valenzano, L.; Ugliengo, P. B3LYP augmented with an empirical dispersion
term (B3LYP-D*) as applied to molecular crystals. Crystengcomm 2008, 10, 405-410.
74.
Civalleri, B.; Torres, F. J.; Demichelis, R.; Terentyev, A.; Ugliengo, P. Ab Initio investigation of the interaction of H2 with lithium exchanged low-silica chabazites - art. no. 012012. Ab Initio Simulation of Crystalline Solids: History and
Prospects - Contributions in Honor of Cesare Pisani 2008, 117, 12012-12012.
75.
Civalleri, B.; Middlemiss, D. S.; Orlando, R.; Wilson, C. C.; Ugliengo, P. Testing the combination of Hartree-Fock
exchange and Wilson-Levy correlation for weakly bonded extended systems. Chem. Phys. Lett. 2008, 451, 287-292.
76.
Camarota, B.; Ugliengo, P.; Garrone, E.; Arean, C. O.; Delgado, M. R.; Inagaki, S.; Onida, B. IR and Computational
Characterization of CO Adsorption on a Model Surface, the Phenylene Periodic Mesoporous Organosilca with Crystalline
Walls. J. Phys. Chem. C 2008, 112, 19560-19567.
77.
Bolis, V.; Busco, C.; Aina, V.; Morterra, C.; Ugliengo, P. Surface Properties of Silica-Based Biomaterials: Ca Species
at the Surface of Amorphous Silica As Model Sites. J. Phys. Chem. C 2008, 112, 16879-16892.
2007
78.
Tosoni, S.; Tuma, C.; Sauer, J.; Civalleri, B.; Ugliengo, P. A comparison between plane wave and Gaussian-type
orbital basis sets for hydrogen bonded systems: Formic acid as a test case. J. Chem. Phys. 2007, 127.
79.
Torres, F. J.; Civalleri, B.; Terentyev, A.; Ugliengo, P.; Pisani, C. Theoretical study of molecular hydrogen
adsorption in Mg-exchanged chabazite. J. Phys. Chem. C 2007, 111, 1871-1873.
80.
Rimola, A.; Sodupe, M.; Ugliengo, P. Aluminosilicate surfaces as promoters for peptide bond formation: An
assessment of Bernal's hypothesis by ab initio methods. J. Am. Chem. Soc. 2007, 129, 8333-8344.
81.
Rimola, A.; Rodriguez-Santiago, L.; Ugliengo, P.; Sodupe, M. Is the peptide bond formation activated by Cu2+
interactions? Insights from density functional calculations. J. Phys. Chem. B 2007, 111, 5740-5747.
82.
Regli, L.; Bordiga, S.; Busco, C.; Prestipino, C.; Ugliengo, P.; Zecchina, A.; Lamberti, C. Functionalization of zeolitic
cavities: Grafting NH2 groups in framework T sites of B-SSZ-13 - A way to obtain basic solids catalysts? J. Am. Chem. Soc.
2007, 129, 12131-12140.
83.
Pedone, A.; Corno, M.; Civalleri, B.; Malavasi, G.; Menziani, M. C.; Segre, U.; Ugliengo, P. An ab initio
parameterized interatomic force field for hydroxyapatite. J. Mater. Chem. 2007, 17, 2061-2068.
84.
Malavasi, G.; Menziani, M. C.; Pedone, A.; Civalleri, B.; Corno, M.; Ugliengo, P. A computational multiscale
strategy to the study of amorphous materials. Theor. Chem. Acc. 2007, 117, 933-942.
85.
Giordano, L.; Ricci, D.; Pacchioni, G.; Ugliengo, P. Comment on "The structure of monolayer SiO2 on Mo(112): A
2-D [Si-O-Si] network or isolated [SiO4] units?". Surf. Sci. 2007, 601, 588-590.
86.
Corno, M.; Orlando, R.; Civalleri, B.; Ugliengo, P. Periodic B3LYP study of hydroxyapatite (001) surface modelled
by thin layer slabs. Eur. J. Mineral. 2007, 19, 757-767.
87.
Busco, C.; Bolis, V.; Ugliengo, P. Masked Lewis sites in proton-exchanged zeolites: A computational and
microcalorimetric investigation. J. Phys. Chem. C 2007, 111, 5561-5567.
88.
Bregolato, M.; Bolis, V.; Busco, C.; Ugliengo, P.; Bordiga, S.; Cavani, F.; Ballarini, N.; Maselli, L.; Passeri, S.; Rossetti,
I.; et al. Methylation of phenol over high-silica beta zeolite: Effect of zeolite acidity and crystal size on catalyst behaviour.
J. Catal. 2007, 245, 285-300.
2006
89.
Tosoni, S.; Doll, K.; Ugliengo, P. Hydrogen bond in layered materials: Structural and vibrational properties of
kaolinite by a periodic B3LYP approach. Chem. Mater. 2006, 18, 2135-2143.
90.
Torres, F. J.; Civalleri, B.; Pisani, C.; Ugliengo, P. An ab initio periodic study of acidic chabazite as a candidate for
dihydrogen storage. J. Phys. Chem. B 2006, 110, 10467-10474.
91.
Rimola, A.; Tosoni, S.; Sodupe, M.; Ugliengo, P. Does silica surface catalyse peptide bond formation? New insights
from first-principles calculations. ChemPhysChem 2006, 7, 157-163.
92.
Rimola, A.; Sodupe, M.; Tosoni, S.; Civalleri, B.; Ugliengo, P. Interaction of glycine with isolated hydroxyl groups
at the silica surface: First principles B3LYP periodic simulation. Langmuir 2006, 22, 6593-6604.
93.
Orlando, R.; Torres, F. J.; Pascale, F.; Ugliengo, P.; Zicovich-Wilson, C.; Dovesi, R. Vibrational spectrum of katoite
Ca3Al2[(OH)(4)](3): A periodic ab initio study. J. Phys. Chem. B 2006, 110, 692-701.
94.
Garrone, E.; Onida, B.; Bonelli, B.; Busco, C.; Ugliengo, P. Molecular water on exposed Al3+ cations is a source of
acidity in silicoaluminas. J. Phys. Chem. B 2006, 110, 19087-19092.
95.
Croce, G.; Milanesio, M.; Viterbo, D.; Clericuzio, M.; Ugliengo, P.; Appendino, G. Anionic and photochemical
behaviour of the medium-sized terpenoid ketone 8-dehydro-12-O-methyl-deacylhallerin. Eur. J. Org. Chem. 2006, 31403146.
96.
Corno, M.; Busco, C.; Civalleri, B.; Ugliengo, P. Periodic ab initio study of structural and vibrational features of
hexagonal hydroxyapatite Ca-10(PO4)(6)(OH)(2). Phys. Chem. Chem. Phys. 2006, 8, 2464-2472.
97.
Bolis, V.; Busco, C.; Ugliengo, P. Thermodynamic study of water adsorption in high-silica zeolites. J. Phys. Chem.
B 2006, 110, 14849-14859.
2005
98.
Ugliengo, P.; Busco, C.; Civalleri, B.; Zicovich-Wilson, C. M. Carbon monoxide adsorption on alkali and protonexchanged chabazite: an ab-initio periodic study using the CRYSTAL code. Mol. Phys. 2005, 103, 2559-2571.
99.
Tosoni, S.; Pascale, F.; Ugliengo, P.; Orlando, R.; Saunders, V. R.; Dovesi, R. Quantum mechanical calculation of
the OH vibrational frequency in crystalline solids. Mol. Phys. 2005, 103, 2549-2558.
100.
Solans-Monfort, X.; Sodupe, M.; Branchadell, V.; Sauer, J.; Orlando, R.; Ugliengo, P. Adsorption of NH3 and H2O
in acidic chabazite. Comparison of ONIOM approach with periodic calculations. J. Phys. Chem. B 2005, 109, 3539-3545.
101.
Rivolo, P.; Geobaldo, F.; Salvador, G. P.; Pallavidino, L.; Ugliengo, P.; Garrone, E. Carriers reactivation in p(+)-type
porous silicon accompanies hydrogen desorption. Physica Status Solidi C - Conferences and Critical Reviews, Vol 2, No 9
2005, 2, 3193-3197.
102.
Rimola, A.; Tosoni, S.; Sodupe, M.; Ugliengo, P. Peptide bond formation activated by the interplay of Lewis and
Bronsted catalysts. Chem. Phys. Lett. 2005, 408, 295-301.
103.
Pascale, F.; Zicovich-Wilson, C. M.; Orlando, R.; Roetti, C.; Ugliengo, P.; Dovesi, R. Vibration frequencies of
Mg3Al2Si3O12 pyrope. An ab initio study with the CRYSTAL code. J. Phys. Chem. B 2005, 109, 6146-6152.
104.
Onida, B.; Camarota, B.; Ugliengo, P.; Goto, Y.; Inagaki, S.; Garrone, E. Mesoporous benzene-silica hybrid
materials with a different degree of order in the wall structure: An IR comparative study. J. Phys. Chem. B 2005, 109,
21732-21736.
105.
Onida, B.; Borello, L.; Busco, C.; Ugliengo, P.; Goto, Y.; Inagaki, S.; Garrone, E. The surface of ordered mesoporous
benzene-silica hybrid material: An infrared and ab initio molecular modeling study. J. Phys. Chem. B 2005, 109, 1196111966.
106.
Giordano, L.; Ricci, D.; Pacchioni, G.; Ugliengo, P. Structure and vibrational spectra of crystalline SiO2 ultra-thin
films on Mo(112). Surf. Sci. 2005, 584, 225-236.
107.
Garrone, E.; Geobaldo, F.; Rivolo, P.; Salvador, G. P.; Pallavidino, L.; Boarino, L.; Amato, G.; Giamello, E.; Chiesa,
M.; Gobetto, R.; et al. Boron passivation and its reactivation in mesoporous silicon: a "chemical" model. Physica Status
Solidi a-Applications and Materials Science 2005, 202, 1567-1570.
108.
Garrone, E.; Geobaldo, F.; Rivolo, P.; Amato, G.; Boarino, L.; Chiesa, M.; Giamello, E.; Gobetto, R.; Ugliengo, P.;
Viale, A. A nanostructured porous silicon near insulator becomes either a p- or an n-type semiconductor upon gas
adsorption. Adv. Mater. 2005, 17, 528-+.
109.
Cerruti, M.; Morterra, C.; Ugliengo, P. Surface features of P-doped silica explored with CD3CN adsorption: Can
Si atoms act as Lewis centers? Chem. Mater. 2005, 17, 1416-1423.
2004
110.
Ugliengo, P.; Pascale, F.; Merawa, M.; Labeguerie, P.; Tosoni, S.; Dovesi, R. Infrared spectra of hydrogen-bonded
ionic crystals: Ab initio study of Mg(OH)(2) and beta-Be(OH)(2). J. Phys. Chem. B 2004, 108, 13632-13637.
111.
Solans-Monfort, X.; Branchadell, V.; Sodupe, M.; Zicovich-Wilson, C. M.; Gribov, E.; Spoto, G.; Busco, C.; Ugliengo,
P. Can Cu+-exchanged zeolites store molecular hydrogen? An ab-initio periodic study compared with low-temperature
FTIR. J. Phys. Chem. B 2004, 108, 8278-8286.
112.
Pascale, F.; Ugliengo, P.; Civalleri, B.; Orlando, R.; D'Arco, P.; Dovesi, R. The katoite hydrogarnet Si-free
Ca3Al2([OH](4))(3): A periodic Hartree-Fock and B3-LYP study. J. Chem. Phys. 2004, 121, 1005-1013.
113.
Pascale, F.; Tosoni, S.; Zicovich-Wilson, C.; Ugliengo, P.; Orlando, R.; Dovesi, R. Vibrational spectrum of brucite,
Mg(OH)(2): a periodic ab initio quantum mechanical calculation including OH anharmonicity. Chem. Phys. Lett. 2004, 396,
308-315.
114.
Merawa, M.; Labeguerie, P.; Ugliengo, P.; Doll, K.; Dovesi, R. The structural, electronic and vibrational properties
of LiOH and NaOH: an ab initio study. Chem. Phys. Lett. 2004, 387, 453-459.
115.
Geobaldo, F.; Rivolo, P.; Ugliengo, P.; Garrone, E. A new route to the surface functionalisation of porous silicon.
Sensors and Actuators B-Chemical 2004, 100, 29-32.
116.
Cerruti, M.; Morterra, C.; Ugliengo, P. Surface features of P-doped silica: a comparison between IR spectroscopy
and theoretical modelling. J. Mater. Chem. 2004, 14, 3364-3369.
117.
Busco, C.; Barbaglia, A.; Broyer, M.; Bolis, V.; Foddanu, G. M.; Ugliengo, P. Characterisation of Lewis and Bronsted
acidic sites in H-MFI and H-BEA zeolites: a thermodynamic and ab initio study. Thermochim. Acta 2004, 418, 3-9.
118.
Bolis, V.; Barbaglia, A.; Broyer, M.; Busco, C.; Civalleri, B.; Ugliengo, P. Entrapping molecules in zeolites
nanocavities: A thermodynamic and ab-initio study. Origins Life Evol. Biosphere 2004, 34, 69-77.
2003
119.
Ugliengo, P.; Damin, A. Are dispersive forces relevant for CO adsorption on the MgO(001) surface? (vol 366, pg
683, 2002). Chem. Phys. Lett. 2003, 370, 589-589.
120.
Storozhev, P. Y.; Arean, C. O.; Garrone, E.; Ugliengo, P.; Ermoshin, V. A.; Tsyganenko, A. A. FTIR spectroscopic
and ab initio evidence for an amphipathic character of CO bonding with silanol groups. Chem. Phys. Lett. 2003, 374, 439445.
121.
Merawa, M.; Civalleri, B.; Ugliengo, P.; Noel, Y.; Lichanot, A. Structural, electronic, and vibrational properties of
solid Sr(OH)(2), calculated with different Hamiltonians. J. Chem. Phys. 2003, 119, 1045-1052.
122.
Civalleri, B.; Ferrari, A. M.; Llunell, M.; Orlando, R.; Merawa, M.; Ugliengo, P. Cation selectivity in alkali-exchanged
chabazite: An ab initio periodic study. Chem. Mater. 2003, 15, 3996-4004.
123.
Borini, S.; Ugliengo, P. The Si-H-B complex in p(+)-type porous silicon: a theoretical approach. Physica Status
Solidi a-Applied Research 2003, 197, 436-440.
124.
Bolis, V.; Broyer, M.; Barbaglia, A.; Busco, C.; Foddanu, G. M.; Ugliengo, P. Van der Waals interactions on acidic
centres localized in zeolites nanocavities: a calorimetric and computer modeling study. Journal of Molecular Catalysis aChemical 2003, 204, 561-569.
2002
125.
Ugliengo, P.; Damin, A. Are dispersive forces relevant for CO adsorption on the MgO(001) surface? Chem. Phys.
Lett. 2002, 366, 683-690.
126.
Pascale, F.; Ugliengo, P.; Civalleri, B.; Orlando, R.; D'Arco, P.; Dovesi, R. Hydrogarnet defect in chabazite and
sodalite zeolites: A periodic Hartree-Fock and B3-LYP study. J. Chem. Phys. 2002, 117, 5337-5346.
127.
Bonelli, B.; Civalleri, B.; Ugliengo, P.; Gabelica, Z.; Garrone, E. Adducts of alkali-metal ions with the C equivalent
to C triple bond: an experimental and ab initio study. Phys. Chem. Chem. Phys. 2002, 4, 1658-1664.
128.
Bolis, V.; Busco, C.; Bordiga, S.; Ugliengo, P.; Lamberti, C.; Zecchina, A. Calorimetric and IR spectroscopic study of
the interaction of NH3 with variously prepared defective silicalites - Comparison with ab initio computational data. Appl.
Surf. Sci. 2002, 196, 56-70.
2001
129.
Roggero, I.; Civalleri, B.; Ugliengo, P. Modeling physisorption with the ONIOM method: the case of NH3 at the
isolated hydroxyl group of the silica surface. Chem. Phys. Lett. 2001, 341, 625-632.
130.
Mallia, G.; Orlando, R.; Roetti, C.; Ugliengo, P.; Dovesi, R. 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.
Phys. Rev. B 2001, 63, art. no.-235102.
131.
Damin, A.; Dovesi, R.; Zecchina, A.; Ugliengo, P. CO/MgO(001) at different CO coverages: a periodic ab initio
Hartree-Fock and B3-LYP study. Surf. Sci. 2001, 479, 255-272.
132.
Bordiga, S.; Ugliengo, P.; Damin, A.; Lamberti, C.; Spoto, G.; Zecchina, A.; Spano, G.; Buzzoni, R.; Dalloro, L.;
Rivetti, F. Hydroxyls nests in defective silicalites and strained structures derived upon dehydroxylation: vibrational
properties and theoretical modelling. Top. Catal. 2001, 15, 43-52.
2000
133.
Ugliengo, P.; Civalleri, B.; Zicovich-Wilson, C. M.; Dovesi, R. H-chabazite with variable Si/Al ratio: stability and OH
vibrational frequency computed in a periodic LCAO B3-LYP approach. Chem. Phys. Lett. 2000, 318, 247-255.
134.
Civalleri, B.; Ugliengo, P. First principles calculations of the adsorption of NH3 on a periodic model of the silica
surface. J. Phys. Chem. B 2000, 104, 9491-9499.
135.
Catti, M.; Civalleri, B.; Ugliengo, P. Structure and energetics of SiO2 polymorphs by quantum-mechanical and
semiclassical approaches. J. Phys. Chem. B 2000, 104, 7259-7265.
136.
Bordiga, S.; Roggero, I.; Ugliengo, P.; Zecchina, A.; Bolis, V.; Artioli, G.; Buzzoni, R.; Marra, G.; Rivetti, F.; Spano,
G.; et al. Characterisation of defective silicalites. Journal of the Chemical Society-Dalton Transactions 2000, 3921-3929.
137.
Bonelli, B.; Civalleri, B.; Fubini, B.; Ugliengo, P.; Arean, C. O.; Garrone, E. Experimental and quantum chemical
studies on the adsorption of carbon dioxide on alkali-metal-exchanged ZSM-5 zeolites. J. Phys. Chem. B 2000, 104, 1097810988.
1999
138.
Ugliengo, P.; Garrone, E.; Ferrari, A. M.; Zecchina, A.; Arean, C. O. Quantum chemical calculations and
experimental evidence for O-bonding of carbon monoxide to alkali metal cations in zeolites. J. Phys. Chem. B 1999, 103,
4839-4846.
139.
Ugliengo, P.; Civalleri, B.; Dovesi, R.; Zicovich-Wilson, C. M. Periodic B3-LYP calculations on H-Edingtonites, both
alone and interacting with acetylene. Phys. Chem. Chem. Phys. 1999, 1, 545-553.
140.
Orlando, R.; Dovesi, R.; Ugliengo, P.; Roetti, C.; Saunders, V. R. A quantum mechanical periodic ab initio approach
to materials science: the CRYSTAL program. Int. J. Inorg. Mater. 1999, 1, 147-155.
141.
Milanesio, M.; Ugliengo, P.; Viterbo, D.; Appendino, G. Ab initio conformational study of the phenylisoserine side
chain of paclitaxel. J. Med. Chem. 1999, 42, 291-299.
142.
Garrone, E.; Barbaglia, A.; Onida, B.; Civalleri, B.; Ugliengo, P. Spectroscopic and thermodynamic study of the Hbonding of olefins onto the isolated hydroxyl of amorphous silica. Phys. Chem. Chem. Phys. 1999, 1, 4649-4654.
143.
Civalleri, B.; Garrone, E.; Ugliengo, P. Cage-like clusters as models for the hydroxyls of silica: ab initio calculation
of H-1 and Si-29 NMR chemical shifts. Chem. Phys. Lett. 1999, 299, 443-450.
144.
Civalleri, B.; Garrone, E.; Ugliengo, P. Cagelike clusters as models for the isolated hydroxyls of silica: Ab initio B3LYP calculations of the interaction with ammonia. Langmuir 1999, 15, 5829-5835.
145.
Civalleri, B.; Casassa, S.; Garrone, E.; Pisani, C.; Ugliengo, P. Quantum mechanical ab initio characterization of a
simple periodic model of the silica surface. J. Phys. Chem. B 1999, 103, 2165-2171.
1998
146.
Senchenya, I. N.; Civalleri, B.; Ugliengo, P.; Garrone, E. H3SiOH and F3SiOH as models for isolated hydroxyl groups
of amorphous silica: an ab initio study of the adducts with dihydrogen and carbon monoxide. Surf. Sci. 1998, 412-13, 141157.
147.
Civalleri, B.; Zicovich-Wilson, C. M.; Ugliengo, P.; Saunders, V. R.; Dovesi, R. A periodic ab initio study of the
structure and relative stability of silica polymorphs. Chem. Phys. Lett. 1998, 292, 394-402.
148.
Civalleri, B.; Garrone, E.; Ugliengo, P. 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. J. Phys. Chem. B 1998, 102,
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149.
Civalleri, B.; Garrone, E.; Ugliengo, P. Vibrational modes of isolated hydroxyls of silica computed ab initio in a
cluster approach. Chem. Phys. Lett. 1998, 294, 103-108.
150.
Bussolin, G.; Casassa, S.; Pisani, C.; Ugliengo, P. Ab initio study of HCl and HF interaction with crystalline ice. I.
Physical adsorption. J. Chem. Phys. 1998, 108, 9516-9528.
1997
151.
Ugliengo, P.; Civalleri, B.; Garrone, E. Density functional study of hydrogen-bonded systems: from gas-phase
adducts to catalytically relevant systems. Nuovo Cimento D 1997, 19, 1765-1771.
152.
Onida, B.; Allian, M.; Borello, E.; Ugliengo, P.; Garrone, E. IR study of the adsorption of unsaturated hydrocarbons
on highly outgassed silica: Spectroscopic and thermodynamic results. Langmuir 1997, 13, 5107-5113.
153.
Milanesio, M.; Bianchi, R.; Ugliengo, P.; Roetti, C.; Viterbo, D. Vitamin C at 120 K: experimental and theoretical
study of the charge density. J. Mol. Struct. THEOCHEM 1997, 419, 139-154.
154.
Civalleri, B.; Garrone, E.; Ugliengo, P. Density functional study of hydrogen-bonded systems: Energetic and
vibrational features of some gas-phase adducts of hydrogen fluoride. Theochem-J Mol Struc 1997, 419, 227-238.
155.
Casassa, S.; Ugliengo, P.; Pisani, C. Proton-ordered models of ordinary ice for quantum-mechanical studies. J.
Chem. Phys. 1997, 106, 8030-8040.
156.
Bordiga, S.; Civalleri, B.; Spoto, G.; Paze, C.; Lamberti, C.; Ugliengo, P.; Zecchina, A. 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. Journal of the Chemical Society-Faraday Transactions 1997, 93, 38933898.
1996
157.
Ugliengo, P.; Ferrari, A. M.; Zecchina, A.; Garrone, E. Structure and vibrational features of complexes between
unsaturated hydrocarbons and acidic sites in silica and zeolites: An ab initio study. J. Phys. Chem. 1996, 100, 3632-3645.
158.
Senchenya, I. N.; Garrone, E.; Ugliengo, P. An ab initio study of terminal SiOH and bridging Si(OH)Al groups in
zeolites and their interaction with carbon monoxide. Theochem-J Mol Struc 1996, 368, 93-110.
159.
Pisani, C.; Casassa, S.; Ugliengo, P. Proton-ordered ice structures at zero pressure. A quantum-mechanical
investigation. Chem. Phys. Lett. 1996, 253, 201-208.
160.
Ferrari, A. M.; Ugliengo, P.; Garrone, E. Ab initio study of the adducts of carbon monoxide with alkaline cations.
J. Chem. Phys. 1996, 105, 4129-4139.
1995
161.
Ferrari, A. M.; Garrone, E.; Spoto, G.; Ugliengo, P.; Zecchina, A. Reactions of Silica Strained Rings - an Experimental
and Ab-Initio Study. Surf. Sci. 1995, 323, 151-162.
162.
Allian, M.; Berelle, E.; Ugliengo, P.; Spano, G.; Garrone, E. Infrared spectroscopy study of the adsorption of
carbonyl compounds on severely outgassed silica: Spectroscopic and thermodynamic results. Langmuir 1995, 11, 48114817.
1994
163.
Sauer, J.; Ugliengo, P.; Garrone, E.; Saunders, V. R. Theoretical-Study of Van-Der-Waals Complexes at Surface
Sites in Comparison with the Experiment. Chem. Rev. 1994, 94, 2095-2160.
1993
164.
Ugliengo, P.; Viterbo, D.; Chiari, G. Moldraw - Molecular Graphics on a Personal-Computer (Vol 207, Pg 9, 1993).
Z. Kristallogr. 1993, 208, 383-383.
165.
Ugliengo, P.; Viterbo, D.; Chiari, G. Moldraw - Molecular Graphics on a Personal-Computer. Z. Kristallogr. 1993,
207, 9-23.
166.
Garrone, E.; Ugliengo, P.; Ghiotti, G.; Borello, E.; Saunders, V. R. Ab-Initio and Experimental-Study of the
Interaction of Nitrous-Oxide with the Isolated Hydroxyl of Silica. Spectrochimica Acta Part a-Molecular and Biomolecular
Spectroscopy 1993, 49, 1221-1234.
167.
Fubini, B.; Bolis, V.; Cavenago, A.; Garrone, E.; Ugliengo, P. Structural and Induced Heterogeneity at the Surface
of Some Sio2 Polymorphs from the Enthalpy of Adsorption of Various Molecules. Langmuir 1993, 9, 2712-2720.
168.
Ferrari, A. M.; Ugliengo, P.; Garrone, E. Geminal Silica Hydroxyls as Adsorbing Sites - an Abinitio Study. J. Phys.
Chem. 1993, 97, 2671-2676.
169.
Ferrari, A. M.; Garrone, E.; Ugliengo, P. Ab-Initio Study of the Gas-Phase Equilibrium between (H2O)4 and (H2O)8.
Chem. Phys. Lett. 1993, 212, 644-648.
170.
Bolis, V.; Morterra, C.; Fubini, B.; Ugliengo, P.; Garrone, E. Temkin-Type Model for the Description of Induced
Heterogeneity - Co Adsorption on Group-4 Transition-Metal Dioxides. Langmuir 1993, 9, 1521-1528.
1992
171.
Ugliengo, P.; Viterbo, D.; Appendino, G.; Chiari, G. Structural and Conformational Studies on Sesquiterpenoids .2.
X-Ray, Molecular Mechanics and Nmr Analysis of Slovanolides. J. Mol. Struct. 1992, 265, 311-328.
172.
Ugliengo, P.; Bleiber, A.; Garrone, E.; Sauer, J.; Ferrari, A. M. Relative Propensity of Methanol and Silanol Towards
Hydrogen-Bond Formation. Chem. Phys. Lett. 1992, 191, 537-547.
173.
Garrone, E.; Ugliengo, P.; Ferrari, A. M. Ab initio studies of silica surface hydroxyls and of their interaction with
small molecules. Trends Phys. Chem. 1992, 3, 327-346.
174.
Garrone, E.; Ugliengo, P. Ideal Adsorption on a Lattice with Exclusion of Nearest Neighbors. Langmuir 1992, 8,
222-228.
175.
Garrone, E.; Kazansky, V. B.; Kustov, L. M.; Sauer, J.; Senchenya, I. N.; Ugliengo, P. Spectroscopic and Abinitio
Study of the Interaction of Molecular-Hydrogen with the Isolated Silica Hydroxyls and Related Systems. J. Phys. Chem.
1992, 96, 1040-1045.
176.
Fubini, B.; Bolis, V.; Cavenago, A.; Ugliengo, P. Ammonia and Water as Probes for the Surface Reactivity of
Covalent Solids - Cristobalite and Silicon-Carbide. Journal of the Chemical Society-Faraday Transactions 1992, 88, 277290.
177.
Bolis, V.; Fubini, B.; Garrone, E.; Morterra, C.; Ugliengo, P. Induced Heterogeneity at the Surface of Group-4
Dioxides as Revealed by Co Adsorption at Room-Temperature. Journal of the Chemical Society-Faraday Transactions 1992,
88, 391-398.
178.
Aquilano, D.; Rubbo, M.; Catti, M.; Pavese, A.; Ugliengo, P. Theoretical Equilibrium and Growth-Morphology of
Anhydrite (Caso4) Crystals. J. Cryst. Growth 1992, 125, 519-532.
1991
179.
Walton, J. P. R. B.; Catlow, C. R. A.; Suffritti, G. B.; Demontis, P.; Klein, M. L.; Leherte, L.; Demi, T.; Yarwood, J.;
Karger, J.; Goodbody, S.; et al. Nuclear-Magnetic-Resonance Measurement of Mass-Transfer in Molecular-Sieve
Crystallites - Discussion. Journal of the Chemical Society-Faraday Transactions 1991, 87, 1997-2010.
180.
Pogliani, L.; Viterbo, D.; Giannini, M.; Ceruti, M.; Ugliengo, P. Study of (1-Alkoxyethyl) Diphenylphosphine
Oxides .4. Conclusive Conformational Study by NMR and Molecular Mechanics Calculations. Gazz. Chim. Ital. 1991, 121,
81-88.
181.
Morterra, C.; Orio, L.; Bolis, V.; Ugliengo, P. Bi-Dimensional CO Clusters at the Surface of Polycrystalline
Monoclinic ZrO2. Mater. Chem. Phys. 1991, 29, 457-466.
182.
Garrone, E.; Ugliengo, P. Twofold Adsorption of a Molecule at the Same Site - the Case of the Isolated Hydroxyl
at the Silica Surface. Langmuir 1991, 7, 1409-1412.
183.
Garrone, E.; Ugliengo, P. Modeling the Interaction of Molecules with the Silica Surface Hydroxyl - an Overview.
Mater. Chem. Phys. 1991, 29, 287-296.
1990
184.
Ugliengo, P.; Saunders, V. R.; Garrone, E. Silanol as a Model for the Free Hydroxyl of Amorphous Silica - Ab initio
Calculations of the Interaction with Formaldehyde. Chem. Phys. Lett. 1990, 169, 501-508.
185.
Ugliengo, P.; Saunders, V.; Garrone, E. Silanol as a Model for the Free Hydroxyl of Amorphous Silica - Abinitio
Calculations of the Interaction with Water. J. Phys. Chem. 1990, 94, 2260-2267.
186.
Ugliengo, P.; Appendino, G.; Chiari, G.; Viterbo, D. Conformational Study of Shiromodiol and Related
Epoxygermacranes - X-Ray, Molecular Mechanics and Nmr Analyses. J. Mol. Struct. 1990, 222, 437-452.
187.
Pogliani, L.; Viterbo, D.; Niccolai, N.; Ceruti, M.; Ugliengo, P. Study of (1-Alkoxyethyl)Diphenylphosphine
Oxides .3. Nuclear-Magnetic-Resonance Analysis. Gazz. Chim. Ital. 1990, 120, 41-52.
1989
188.
Ugliengo, P.; Saunders, V. R.; Garrone, E. Silanol as a Model for the Free Hydroxyl of Amorphous Silica - QuantumMechanical Calculation of the Interaction with CO. J. Phys. Chem. 1989, 93, 5210-5215.
189.
Ugliengo, P.; Saunders, V. R.; Garrone, E. Silanol as a Model for the Free Hydroxyl of Amorphous Silica - Abinitio
Calculations of the Interaction with Ammonia. Surf. Sci. 1989, 224, 498-514.
190.
Ugliengo, P.; Garrone, E. Silanol as a Model for the Free Hydroxyl of Amorphous Silica - Comparison between
Experimental and Calculated Ab initio Vibrational Features. J. Mol. Catal. 1989, 54, 439-443.
191.
Ugliengo, P.; Ahmed, J.; Viterbo, D.; Ceruti, M. Study of (1-Alkoxyethyl)Diphenylphosphine Oxides .2.
Conformational-Analysis by Theoretical Calculations. Gazz. Chim. Ital. 1989, 119, 493-502.
192.
Ugliengo, P.; Ahmed, J.; Viterbo, D.; Calleri, M.; Ceruti, M. Study of (1-Alkoxyethyl)Diphenylphosphine Oxides .1.
Syntheses and Structural-Analyses of Phenylethoxy, Methoxy and Isopentyloxy Derivatives. Gazz. Chim. Ital. 1989, 119,
487-492.
193.
Giamello, E.; Ugliengo, P.; Garrone, E. Superoxide Ions Formed on MgO through the Agency of Presorbed
Molecules .1. Spectroscopic Electron-Spin Resonance Features. Journal of the Chemical Society-Faraday Transactions I
1989, 85, 1373-1382.
194.
Giamello, E.; Garrone, E.; Ugliengo, P.; Che, M.; Tench, A. J. Experimental-Evidence for the Hyperfine Interaction
between a Surface Superoxide Species on MgO and a Neighboring Hydroxylic Proton. Journal of the Chemical SocietyFaraday Transactions I 1989, 85, 3987-3994.
195.
Garrone, E.; Ugliengo, P. Stepwise Adsorption at the Same Site - a Thermodynamic Treatment. Journal of the
Chemical Society-Faraday Transactions I 1989, 85, 585-599.
1988
196.
Ugliengo, P.; Viterbo, D.; Calleri, M. 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. Journal of the Chemical Society-Perkin Transactions 2 1988, 661-667.
197.
Ceruti, M.; Viola, F.; Dosio, F.; Cattel, L.; Bouviernave, P.; Ugliengo, P. Stereospecific Synthesis of Squalenoid
Epoxide Vinyl Ethers as Inhibitors of 2,3-Oxidosqualene Cyclase. Journal of the Chemical Society-Perkin Transactions 1
1988, 461-469.
1987
198.
Ugliengo, P.; Garrone, E.; Giamello, E. Structure and Molecular-Orbital Calculations of a 29 Electron Species at
the Mgo Surface - the CNO23- Radical Ion. Zeitschrift Fur Physikalische Chemie Neue Folge 1987, 152, 31-40.
199.
Appendino, G.; Chiari, G.; Ugliengo, P.; Viterbo, D. Methylation of Hallerin - Conformational Aspects from X-RayAnalysis and Mo Calculations. Journal of the Chemical Society-Perkin Transactions 2 1987, 215-218.
1986
200.
Calleri, M.; Ranghino, G.; Ugliengo, P.; Viterbo, D. Structural and Molecular-Orbital Study of the Furoxan Ring Structures of 3-Phenylfuroxan and 4-Phenylfuroxan and Comparison with Related Structures. Acta Crystallographica
Section B-Structural Science 1986, 42, 84-90.
1983
201.
Ugliengo, P.; Pisani, C. Trigonometric Series Expansion of Projected Densities of States. Physica Status Solidi BBasic Research 1983, 115, K79-K81.
202.
Pisani, C.; Dovesi, R.; Ugliengo, P. Comparison of Different Approaches to the Study of Local Defects in Crystals .2.
Substitutional Impurities in the Tight-Binding Approximation. Physica Status Solidi B-Basic Research 1983, 116, 547-556.
203.
Pisani, C.; Dovesi, R.; Ugliengo, P. Comparison of Different Approaches to the Study of Local Defects in Crystals .1.
Theoretical Considerations and Computational Schemes. Physica Status Solidi B-Basic Research 1983, 116, 249-259.
1982
204.
Pisani, C.; Ugliengo, P. Spectral Point Schemes for Evaluating the Expansion Coefficients of State Densities into
Orthogonal Functions. Physica Status Solidi B-Basic Research 1982, 112, 251-259.