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1

Periodic B3LYP study of hydroxyapatite (001) surface modelled by thin layer slabs

Corno, Marta, Orlando, Roberto, Civalleri, Bartolomeo, Ugliengo, Piero

Journal:

European Journal of Mineralogy

Year:

2007

Language:

english

File:

PDF, 1.17 MB

english, 2007

2

Vibrational features of phospho-silicate glasses: Periodic B3LYP simulations

Marta Corno, Alfonso Pedone

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 572 KB

english, 2009

3

267 Intraventricular hemorrhage and periventricular leucomalacia: Two sides of the same coin?

Valentina Doria, Luisa Patane, Patrizia Vergani, Anna Locatelli, Marta Ratti, Manuela Corno, Giuseppe Paterlini, Alessandro Ghidini

Journal:

American Journal of Obstetrics and Gynecology

Year:

2001

Language:

english

File:

PDF, 140 KB

english, 2001

4

Periodic ab initio study of structural and vibrational features of hexagonal hydroxyapatite Ca10(PO4)6(OH)2

Corno, Marta, Busco, Claudia, Civalleri, Bartolomeo, Ugliengo, Piero

Journal:

Physical Chemistry Chemical Physics

Year:

2006

Language:

english

File:

PDF, 1005 KB

english, 2006

5

B3LYP Simulation of the Full Vibrational Spectrum of 45S5 Bioactive Silicate Glass Compared to v-Silica

Corno, Marta, Pedone, Alfonso, Dovesi, Roberto, Ugliengo, Piero

Journal:

Chemistry of Materials

Year:

2008

Language:

english

File:

PDF, 2.36 MB

english, 2008

6

Experimental and computational investigations on the AlH3/AlF3 system

Jon Erling Fonneløp, Marta Corno, Hilde Grove, Eugenio Pinatel, Magnus H. Sørby, Piero Ugliengo, Marcello Baricco, Bjørn C. Hauback

Journal:

Journal of Alloys and Compounds

Year:

2011

Language:

english

File:

PDF, 403 KB

english, 2011

7

A computational study on the effect of fluorine substitution in LiBH4

Marta Corno, Eugenio Pinatel, Piero Ugliengo, Marcello Baricco

Journal:

Journal of Alloys and Compounds

Year:

2011

Language:

english

File:

PDF, 767 KB

english, 2011

8

Stability of the Dipolar (001) Surface of Hydroxyapatite

Chiatti, Fabio, Corno, Marta, Ugliengo, Piero

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 1.50 MB

english, 2012

9

Hydroxyapatite as a key biomaterial: quantum-mechanical simulation of its surfaces in interaction with biomolecules

Corno, Marta, Rimola, Albert, Bolis, Vera, Ugliengo, Piero

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 3.35 MB

english, 2010

10

H-Bond Features of Fully Hydroxylated Surfaces of Crystalline Silica Polymorphs: A Periodic B3LYP Study

Musso, Federico, Sodupe, Mariona, Corno, Marta, Ugliengo, Piero

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 3.18 MB

english, 2009

11

Glycine Adsorption at Nonstoichiometric (010) Hydroxyapatite Surfaces: A B3LYP Study

Jimenez-Izal, Elisa, Chiatti, Fabio, Corno, Marta, Rimola, Albert, Ugliengo, Piero

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 1.99 MB

english, 2012

12

Does Dispersion Dominate over H-Bonds in Drug–Surface Interactions? The Case of Silica-Based Materials As Excipients and Drug-Delivery Agents

Delle Piane, Massimo, Corno, Marta, Ugliengo, Piero

Journal:

Journal of Chemical Theory and Computation

Year:

2013

Language:

english

File:

PDF, 1.17 MB

english, 2013

13

Synthesis and Structural Investigation of Zr(BH 4 ) 4

Rude, Line H., Corno, Marta, Ugliengo, Piero, Baricco, Marcello, Lee, Young-Su, Cho, Young Whan, Besenbacher, Flemming, Overgaard, Jacob, Jensen, Torben R.

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 345 KB

english, 2012

14

An ab initio parameterized interatomic force field for hydroxyapatite

Pedone, Alfonso, Corno, Marta, Civalleri, Bartolomeo, Malavasi, Gianluca, Menziani, M. Cristina, Segre, Ulderico, Ugliengo, Piero

Journal:

Journal of Materials Chemistry

Year:

2007

Language:

english

File:

PDF, 438 KB

english, 2007

15

Computational Studies of Magnesium and Strontium Substitution in Hydroxyapatite

Imrie, Flora E., Corno, Marta, Ugliengo, Piero, Gibson, Iain R.

Journal:

Key Engineering Materials

Year:

2012

Language:

english

File:

PDF, 733 KB

english, 2012

16

Vibrational Properties of MBH 4 and MBF 4 Crystals (M = Li, Na, K): A Combined DFT, Infrared, and Raman Study

Zavorotynska, Olena, Corno, Marta, Damin, Alessandro, Spoto, Giuseppe, Ugliengo, Piero, Baricco, Marcello

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 2.77 MB

english, 2011

17

Thermodynamic Database for Hydrogen Storage Materials

Baricco, Marcello, Palumbo, Mauro, Pinatel, Eugenio, Corno, Marta, Ugliengo, Piero

Journal:

Advances in Science and Technology

Year:

2010

Language:

english

File:

PDF, 337 KB

english, 2010

18

Revealing Hydroxyapatite Nanoparticle Surface Structure by CO Adsorption: A Combined B3LYP and Infrared Study

Chiatti, Fabio, Corno, Marta, Sakhno, Yuriy, Martra, Gianmario, Ugliengo, Piero

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 575 KB

english, 2013

19

Water Adsorption on the Stoichiometric (001) and (010) Surfaces of Hydroxyapatite: A Periodic B3LYP Study

Corno, Marta, Busco, Claudia, Bolis, Vera, Tosoni, Sergio, Ugliengo, Piero

Journal:

Year:

2009

Language:

english

File:

PDF, 2.89 MB

english, 2009

20

FFSiOH: a New Force Field for Silica Polymorphs and Their Hydroxylated Surfaces Based on Periodic B3LYP Calculations

Pedone, Alfonso, Malavasi, Gianluca, Menziani, M. Cristina, Segre, Ulderico, Musso, Federico, Corno, Marta, Civalleri, Bartolomeo, Ugliengo, Piero

Journal:

Chemistry of Materials

Year:

2008

Language:

english

File:

PDF, 349 KB

english, 2008

21

CO 32– Mobility in Carbonate Apatite As Revealed by Density Functional Modeling

Peccati, Francesca, Corno, Marta, Delle Piane, Massimo, Ulian, Gianfranco, Ugliengo, Piero, Valdrè, Giovanni

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 1.97 MB

english, 2014

22

Silica-Based Materials as Drug Adsorbents: First Principle Investigation on the Role of Water Microsolvation on Ibuprofen Adsorption

Delle Piane, Massimo, Vaccari, Stefano, Corno, Marta, Ugliengo, Piero

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 4.60 MB

english, 2014

23

Ab Initio Modeling of Protein/Biomaterial Interactions: Glycine Adsorption at Hydroxyapatite Surfaces

Rimola, Albert, Corno, Marta, Zicovich-Wilson, Claudio Marcelo, Ugliengo, Piero

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 822 KB

english, 2008

24

Probing the fate of interstitial water in bulk bioactive glass by ab initio simulations

Berardo, Enrico, Corno, Marta, Cormack, Alastair N., Ugliengo, Piero, Tilocca, Antonio

Journal:

Year:

2014

Language:

english

File:

PDF, 1.30 MB

english, 2014

25

DFT Modeling of 45S5 and 77S Soda-Lime Phospho-Silicate Glass Surfaces: Clues on Different Bioactivity Mechanism

Berardo, Enrico, Pedone, Alfonso, Ugliengo, Piero, Corno, Marta

Journal:

Year:

2013

Language:

english

File:

PDF, 1.10 MB

english, 2013

26

Halide Substitution in Magnesium Borohydride

Hino, Satoshi, Fonneløp, Jon Erling, Corno, Marta, Zavorotynska, Olena, Damin, Alessandro, Richter, Bo, Baricco, Marcello, Jensen, Torben R., Sørby, Magnus H., Hauback, Bjørn C.

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 1.63 MB

english, 2012

27

Ab initio modeling of protein/biomaterial interactions: competitive adsorption between glycine and water onto hydroxyapatite surfaces

Rimola, Albert, Corno, Marta, Zicovich-Wilson, Claudio Marcelo, Ugliengo, Piero

Journal:

Physical Chemistry Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.51 MB

english, 2009

28

Large-Scale B3LYP Simulations of Ibuprofen Adsorbed in MCM-41 Mesoporous Silica as Drug Delivery System

Delle Piane, Massimo, Corno, Marta, Pedone, Alfonso, Dovesi, Roberto, Ugliengo, Piero

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 5.75 MB

english, 2014

29

Probing vibrational modes in silica glass using inelastic neutron scattering with mass contrast

Haworth, Richard, Mountjoy, Gavin, Corno, Marta, Ugliengo, Piero, Newport, Robert J.

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 290 KB

english, 2010

30

Thermodynamic Tuning of Calcium Hydride by Fluorine Substitution

Pinatel, Eugenio R., Rude, Line H., Corno, Marta, Kragelund, Maria, Ugliengo, Piero, Jensen, Torben R., Baricco, Marcello

Journal:

MRS Proceedings

Year:

2012

Language:

english

File:

PDF, 947 KB

english, 2012

31

Simulation and Experiment Reveal a Complex Scenario for the Adsorption of an Antifungal Drug in Ordered Mesoporous Silica

Gignone, Andrea, Delle Piane, Massimo, Corno, Marta, Ugliengo, Piero, Onida, Barbara

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 9.91 MB

english, 2015

32

Computational Study of Acidic and Basic Functionalized Crystalline Silica Surfaces as a Model for Biomaterial Interfaces

Corno, Marta, Delle Piane, Massimo, Monti, Susanna, Moreno-Couranjou, Maryline, Choquet, Patrick, Ugliengo, Piero

Journal:

Year:

2015

Language:

english

File:

PDF, 4.49 MB

english, 2015

33

Elucidating the fundamental forces in protein crystal formation: the case of crambin

Delle Piane, Massimo, Corno, Marta, Orlando, Roberto, Dovesi, Roberto, Ugliengo, Piero

Journal:

Chemical Science

Year:

2016

Language:

english

File:

PDF, 2.76 MB

english, 2016

34

Water at hydroxyapatite surfaces: the effect of coverage and surface termination as investigated by all-electron B3LYP-D* simulations

Chiatti, Fabio, Delle Piane, Massimo, Ugliengo, Piero, Corno, Marta

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2016

Language:

english

File:

PDF, 2.71 MB

english, 2016

35

Propionic acid derivatives confined in mesoporous silica: monomers or dimers? The case of ibuprofen investigated by static and dynamic ab initio simulations

Delle Piane, Massimo, Corno, Marta, Ugliengo, Piero

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2016

Language:

english

File:

PDF, 2.79 MB

english, 2016

36

A thermodynamic investigation of the LiBH4-NaBH4 system

Dematteis, Erika M., Roedern, Elsa, Pinatel, Eugenio R., Corno, Marta, Jensen, Torben R., Baricco, Marcello

Journal:

Year:

2016

Language:

english

File:

PDF, 2.48 MB

english, 2016

37

Assessment of Different Quantum Mechanical Methods for the Prediction of Structure and Cohesive Energy of Molecular Crystals

Cutini, Michele, Civalleri, Bartolomeo, Corno, Marta, Orlando, Roberto, Brandenburg, Jan Gerit, Maschio, Lorenzo, Ugliengo, Piero

Journal:

Journal of Chemical Theory and Computation

Year:

2016

Language:

english

File:

PDF, 1.43 MB

english, 2016

38

On the Method Dependence of Proline Ring Flexibility in the Poly-L-Proline Type II Polymer

Cutini, Michele, Corno, Marta, Ugliengo, Piero

Journal:

Journal of Chemical Theory and Computation

Year:

2016

Language:

english

File:

PDF, 1.73 MB

english, 2016

39

How strong are H-bonds at the fully hydroxylated silica surfaces? Insights from the B3LYP electron density topological analysis

Musso, Federico, Casassa, Silvia, Corno, Marta, Ugliengo, Piero

Journal:

Structural Chemistry

Year:

2017

Language:

english

File:

PDF, 1.57 MB

english, 2017

40

Models for biomedical interfaces: a computational study of quinone-functionalized amorphous silica surface features

Corno, Marta, Delle Piane, Massimo, Choquet, Patrick, Ugliengo, Piero

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 3.27 MB

english, 2017

41

Forsterite Surfaces as Models of Interstellar Core Dust Grains: Computational Study of Carbon Monoxide Adsorption

Zamirri, Lorenzo, Corno, Marta, Rimola, Albert, Ugliengo, Piero

Journal:

ACS Earth and Space Chemistry

Year:

2017

Language:

english

File:

PDF, 2.19 MB

english, 2017

42

Phase diagrams in the LiBH4-NaBH4-KBH4 system

Dematteis, Erika M., Pinatel, Eugenio R., Corno, Marta, Jensen, Torben Rene R., Baricco, Marcello

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.37 MB

english, 2017

43

Modelling of biomaterials: molecular recognition at the surfaces of bioactive glasses

Ugliengo, Piero, Corno, Marta, Rimola, Albert

Journal:

Acta Crystallographica Section A Foundations of Crystallography

Year:

2009

Language:

english

File:

PDF, 296 KB

english, 2009

44

How Does Collagen Adsorb on Hydroxyapatite? Insights From Ab Initio Simulations on a Poly-Proline Type II Model

Cutini, Michele, Corno, Marta, Costa, Dominique, Ugliengo, Piero

Journal:

The Journal of Physical Chemistry C

Year:

2017

Language:

english

File:

PDF, 1.63 MB

english, 2017

45

Properties and Reactivity Towards Water of A-Type Carbonated Apatite and Hydroxyapatite Surfaces

Peccati, Francesca, Bernocco, Cristina, Ugliengo, Piero, Corno, Marta

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 1.58 MB

english, 2018

46

Theoretical and Experimental Study of LiBH4-LiCl Solid Solution

Zavorotynska, Olena, Corno, Marta, Pinatel, Eugenio, Rude, Line H., Ugliengo, Piero, Jensen, Torben R., Baricco, Marcello

Journal:

Year:

2012

Language:

english

File:

PDF, 747 KB

english, 2012

47

Exploring the Mitochondrial Degradome by the TAILS Proteomics Approach in a Cellular Model of Parkinson’s Disease

Lualdi, Marta, Ronci, Maurizio, Zilocchi, Mara, Corno, Federica, Turilli, Emily S., Sponchiado, Mauro, Aceto, Antonio, Alberio, Tiziana, Fasano, Mauro

Journal:

Frontiers in Aging Neuroscience

Year:

2019

Language:

english

File:

PDF, 1.55 MB

english, 2019