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1

Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments

Rimola, Albert, Costa, Dominique, Sodupe, Mariona, Lambert, Jean-François, Ugliengo, Piero

Journal:

Chemical Reviews

Year:

2013

Language:

english

File:

PDF, 48.21 MB

english, 2013

2

The structural, electronic and vibrational properties of LiOH and NaOH: an ab initio study

Mohammadou Mérawa, Pierre Labeguerie, Piero Ugliengo, Klaus Doll, Roberto Dovesi

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 278 KB

english, 2004

3

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

4

Silicate-mediated interstellar water formation: a theoretical study

Molpeceres, Germán, Rimola, Albert, Ceccarelli, Cecilia, Kästner, Johannes, Ugliengo, Piero, Maté, Belén

Journal:

Monthly Notices of the Royal Astronomical Society

Year:

2019

Language:

english

File:

PDF, 2.73 MB

english, 2019

5

Vibrational spectrum of brucite, Mg(OH)2: a periodic ab initio quantum mechanical calculation including OH anharmonicity

Fabien Pascale, Sergio Tosoni, Claudio Zicovich-Wilson, Piero Ugliengo, Roberto Orlando, Roberto Dovesi

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 467 KB

english, 2004

6

Quantum mechanical study of dehydration vs decarbonylation of formamide catalysed by amorphous silica surfaces

Pantaleone, Stefano, Salvini, Clara, Zamirri, Lorenzo, SIGNORILE, MATTEO, Bonino, Francesca, Ugliengo, Piero

Journal:

Physical Chemistry Chemical Physics

Year:

2020

Language:

english

File:

PDF, 2.54 MB

english, 2020

7

Infrared Spectra of Hydrogen-Bonded Ionic Crystals: Ab initio Study of Mg(OH)2 and β-Be(OH)2.

Piero Ugliengo, Fabien Pascale, Mohammadou Merawa, Pierre Labeguerie, Sergio Tosoni, Roberto Dovesi

Journal:

Year:

2004

File:

PDF, 9 KB

2004

8

Vibration Frequencies of Mg3Al2Si3O12 Pyrope. An ab initio Study with the CRYSTAL Code.

Fabien Pascale, Claudio M. Zicovich-Wilson, Roberto Orlando, Carla Roetti, Piero Ugliengo, Roberto Dovesi

Journal:

Year:

2005

File:

PDF, 8 KB

2005

9

Reactivity of HCO with CH3 and NH2 on Water Ice Surfaces. A Comprehensive Accurate Quantum Chemistry Study

Enrique Romero, Juan, Rimola, Albert, Ceccarelli, Cecilia, Ugliengo, Piero, Balucani, Nadia, Skouteris, Dimitrios

Journal:

ACS Earth and Space Chemistry

Year:

2019

Language:

english

File:

PDF, 20.06 MB

english, 2019

10

Physico-Chemical Features of Aluminum Hydroxides As Modeled with the Hybrid B3LYP Functional and Localized Basis Functions

Demichelis, Raffaella, Noël, Yves, Ugliengo, Piero, Zicovich-Wilson, Claudio M., Dovesi, Roberto

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 7.15 MB

english, 2011

11

Proton-ordered ice structures at zero pressure. A quantum-mechanical investigation

Cesare Pisani, Silvia Casassa, Piero Ugliengo

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 641 KB

english, 1996

12

Mesoporous Benzene−Silica Hybrid Materials with a Different Degree of Order in the Wall Structure: An IR Comparative Study

Onida, Barbara, Camarota, Beatrice, Ugliengo, Piero, Goto, Yasutomo, Inagaki, Shinji, Garrone, Edoardo

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 182 KB

english, 2005

13

Characterisation of defective silicalites †

Bordiga, Silvia, Roggero, Irene, Ugliengo, Piero, Zecchina, Adriano, Bolis, Vera, Artioli, Gilberto, Buzzoni, Roberto, Marra, Gianluigi, Rivetti, Franco, Spanò, Guido, Lamberti, Carlo

Journal:

Journal of the Chemical Society Dalton Transactions

Year:

2000

Language:

english

File:

PDF, 315 KB

english, 2000

14

Aluminosilicate Surfaces as Promoters for Peptide Bond Formation: An Assessment of Bernal's Hypothesis by ab Initio Methods

Rimola, Albert, Sodupe, Mariona, Ugliengo, Piero

Journal:

Journal of the American Chemical Society

Year:

2007

Language:

english

File:

PDF, 663 KB

english, 2007

15

Deep-space glycine formation via Strecker-type reactions activated by ice water dust mantles. A computational approach

Rimola, Albert, Sodupe, Mariona, Ugliengo, Piero

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.42 MB

english, 2010

16

Stepwise adsorption at the same site. A thermodynamic treatment

Garrone, Edoardo, Ugliengo, Piero

Journal:

Journal of the Chemical Society Faraday Transactions 1

Year:

1989

Language:

english

File:

PDF, 844 KB

english, 1989

17

Anionic and Photochemical Behaviour of the Medium-Sized Terpenoid Ketone 8-Dehydro-12-O-methyl-deacylhallerin

Gianluca Croce, Marco Milanesio, Davide Viterbo, Marco Clericuzio, Piero Ugliengo, Giovanni Appendino

Journal:

European Journal of Organic Chemistry

Year:

2006

Language:

english

File:

PDF, 137 KB

english, 2006

18

Ideal adsorption on a lattice with exclusion of nearest neighbors

Garrone, Edoardo, Ugliengo, Piero

Journal:

Year:

1992

Language:

english

File:

PDF, 637 KB

english, 1992

19

Induced heterogeneity at the surface of group 4 dioxides as revealed by CO adsorption at room temperature

Bolis, Vera, Fubini, Bice, Garrone, Edoardo, Morterra, Claudio, Ugliengo, Piero

Journal:

Journal of the Chemical Society Faraday Transactions

Year:

1992

Language:

english

File:

PDF, 903 KB

english, 1992

20

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

21

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

22

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

23

Exfoliation Energy of Layered Materials by DFT-D: Beware of Dispersion!

Cutini, Michele, Maschio, Lorenzo, Ugliengo, Piero

Journal:

Journal of Chemical Theory and Computation

Year:

2020

File:

PDF, 454 KB

2020

24

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

25

Temkin-type model for the description of induced heterogeneity: CO adsorption on Group 4 transition metal dioxides

Bolis, Vera, Morterra, Claudio, Fubini, Bice, Ugliengo, Piero, Garrone, Edoardo

Journal:

Year:

1993

Language:

english

File:

PDF, 856 KB

english, 1993

26

The Surface of Ordered Mesoporous Benzene−Silica Hybrid Material: An Infrared and ab Initio Molecular Modeling Study

Onida, Barbara, Borello, Luisa, Busco, Claudia, Ugliengo, Piero, Goto, Yasutomo, Inagaki, Shinji, Garrone, Edoardo

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 185 KB

english, 2005

27

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

28

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

29

Stereospecific synthesis of squalenoid epoxide vinyl ethers as inhibitors of 2,3-oxidosqualene cyclase

Ceruti, Maurizio, Viola, Franca, Dosio, Franco, Cattel, Luigi, Bouvier-Nav�, Pierrette, Ugliengo, Piero

Journal:

Journal of the Chemical Society Perkin Transactions 1

Year:

1988

Language:

english

File:

PDF, 1.08 MB

english, 1988

30

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

31

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

32

Carbon monoxide adsorption at forsterite surfaces as models of interstellar dust grains: An unexpected bathochromic (red) shift of the CO stretching frequency

Zamirri, Lorenzo, Pantaleone, Stefano, Ugliengo, Piero

Journal:

The Journal of Chemical Physics

Year:

2019

File:

PDF, 3.49 MB

2019

33

Cooperative effects at water–crystalline silica interfaces strengthen surface silanol hydrogen bonding. An ab initio molecular dynamics study

Musso, Federico, Mignon, Pierre, Ugliengo, Piero, Sodupe, Mariona

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.18 MB

english, 2012

34

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

35

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

36

Hydrogen Bond in Layered Materials: Structural and Vibrational Properties of Kaolinite by a Periodic B3LYP Approach

Tosoni, Sergio, Doll, Klaus, Ugliengo, Piero

Journal:

Chemistry of Materials

Year:

2006

Language:

english

File:

PDF, 568 KB

english, 2006

37

Surface Properties of Silica-Based Biomaterials: Ca Species at the Surface of Amorphous Silica As Model Sites

Bolis, Vera, Busco, Claudia, Aina, Valentina, Morterra, Claudio, Ugliengo, Piero

Journal:

The Journal of Physical Chemistry C

Year:

2008

Language:

english

File:

PDF, 790 KB

english, 2008

38

Interstellar H adsorption and H 2 formation on the crystalline (010) forsterite surface: a B3LYP-D2* periodic study

Navarro-Ruiz, Javier, Sodupe, Mariona, Ugliengo, Piero, Rimola, Albert

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 3.42 MB

english, 2014

39

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

40

Frontispiece: When the Surface Matters: Prebiotic Peptide-Bond Formation on the TiO 2 (101) Anatase Surface through Periodic DFT-D2 Simulations

Pantaleone, Stefano, Ugliengo, Piero, Sodupe, Mariona, Rimola, Albert

Journal:

Chemistry - A European Journal

Year:

2018

File:

PDF, 1.01 MB

2018

41

Nearly free surface silanols are the critical molecular moieties that initiate the toxicity of silica particles

Pavan, Cristina, Santalucia, Rosangela, Leinardi, Riccardo, Fabbiani, Marco, Yakoub, Yousof, Uwambayinema, Francine, Ugliengo, Piero, Tomatis, Maura, Martra, Gianmario, Turci, Francesco, Lison, Domini

Journal:

Proceedings of the National Academy of Sciences

Year:

2020

File:

PDF, 1.65 MB

2020

42

In silico study of the interstellar prebiotic formation and delivery of glycine

Piero Ugliengo, Albert Rimola, Mariona Sodupe

Journal:

Rendiconti Lincei

Year:

2011

Language:

english

File:

PDF, 428 KB

english, 2011

43

Do H-Bond Features of Silica Surfaces Affect the H2O and NH3 Adsorption? Insights from Periodic B3LYP Calculations

Musso, Federico, Ugliengo, Piero, Sodupe, Mariona

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.08 MB

english, 2011

44

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

45

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

46

Molecular Water on Exposed Al 3+ Cations Is a Source of Acidity in Silicoaluminas

Garrone, Edoardo, Onida, Barbara, Bonelli, Barbara, Busco, Claudia, Ugliengo, Piero

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 182 KB

english, 2006

47

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

48

Methylation of hallerin: conformational aspects from X-ray analysis and MO calculations

Appendino, Giovanni, Chiari, Giacomo, Ugliengo, Piero, Viterbo, Davide

Journal:

Journal of the Chemical Society Perkin Transactions 2

Year:

1987

Language:

english

File:

PDF, 511 KB

english, 1987

49

Physisorption of aromatic organic contaminants at the surface of hydrophobic/hydrophilic silica geosorbents: a B3LYP-D modeling study

Rimola, Albert, Civalleri, Bartolomeo, Ugliengo, Piero

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 2.16 MB

english, 2010

50

IEEE Transactions on Dielectrics and Electrical Insulation

Navarro-Ruiz, Javier, Sodupe, Mariona, Ugliengo, Piero, Rimola, Albert

Journal:

IEEE Transactions on Dielectrics and Electrical Insulation

Year:

2005

Language:

english

File:

PDF, 1.80 MB

english, 2005

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