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1

On the unusual stability of Maya blue paint: molecular dynamics simulations

Ettore Fois, Aldo Gamba, Antonio Tilocca

Journal:

Microporous and Mesoporous Materials

Année:

2003

Langue:

english

Fichier:

PDF, 439 KB

english, 2003

2

Structure and Host-Guest Interactions of Perylene- Diimide Dyes in Zeolite L Nanochannels.

Gigli, Lara, Arletti, Rossella, Tabacchi, Gloria, Fabbiani, Marco, Vitillo, Jenny G., Martra, Gianmario, Devaux, André, Miletto, Ivana, Quartieri, Simona, Calzaferri, Gion Anton, Fois, Ettore

Journal:

The Journal of Physical Chemistry C

Année:

2018

Langue:

english

Fichier:

PDF, 2.56 MB

english, 2018

3

Precision molecular threading/dethreading

Groppi, Jessica, Casimiro, Lorenzo, Canton, Martina, Corra, Stefano, Jafari-Nasab, Mina, Tabacchi, Gloria, Cavallo, Luigi, Baroncini, Massimo, Silvi, Serena, Fois, Ettore, Credi, Alberto

Journal:

Angewandte Chemie International Edition

Année:

2020

Fichier:

PDF, 5.89 MB

2020

4

Engineering Au/MnO 2 hierarchical nanoarchitectures for ethanol electrochemical valorization

Bigiani, Lorenzo, Andreu, Teresa, Maccato, Chiara, Fois, Ettore, Gasparotto, Alberto, Sada, Cinzia, tabacchi, gloria, Krishnan, Dileep, Verbeeck, Jo, Morante, Joan R., Barreca, Davide

Journal:

Journal of Materials Chemistry A

Année:

2020

Fichier:

PDF, 4.00 MB

2020

5

“Hot” Surface Activation of Molecular Complexes: Insight from Modeling Studies

Ettore Fois, Gloria Tabacchi, Davide Barreca, Alberto Gasparotto, Eugenio Tondello

Journal:

Angewandte Chemie

Année:

2010

Langue:

english

Fichier:

PDF, 1001 KB

english, 2010

6

“Hot” Surface Activation of Molecular Complexes: Insight from Modeling Studies

Ettore Fois, Gloria Tabacchi, Davide Barreca, Alberto Gasparotto, Eugenio Tondello

Journal:

Angewandte Chemie International Edition

Année:

2010

Langue:

english

Fichier:

PDF, 1001 KB

english, 2010

7

How Does CuII Convert into CuI? An Unexpected Ring-Mediated Single-Electron Reduction

Dr. Davide Barreca, Prof. Ettore Fois, Dr. Alberto Gasparotto, Dr. Roberta Seraglia, Prof. Eugenio Tondello, Dr. Gloria Tabacchi

Journal:

Chemistry - A European Journal

Année:

2011

Langue:

english

Fichier:

PDF, 2.63 MB

english, 2011

8

Competition Between Water and Hydrogen Peroxide at Ti Center in Titanium Zeolites. An ab initio Study.

Ettore Fois, Aldo Gamba, Eleonora Spano

Journal:

Année:

2004

Fichier:

PDF, 11 KB

2004

9

Intermolecular Electronic Excitation Transfer in a Confined Space: A First-Principles Study

Ettore Fois, Aldo Gamba, Cinzia Medici, Gloria Tabacchi

Journal:

Année:

2005

Langue:

english

Fichier:

PDF, 201 KB

english, 2005

10

Electronic Spectra of Ti(IV) in Zeolites: An Ab Initio Approach

Ettore Fois, Aldo Gamba, Gloria Tabacchi

Journal:

Année:

2005

Langue:

english

Fichier:

PDF, 169 KB

english, 2005

11

Does Negative Hyperconjugation Assist Enzymatic Dehydrogenations?

Gloria Tabacchi, Maria A. Vanoni, Aldo Gamba, Ettore Fois

Journal:

Année:

2007

Langue:

english

Fichier:

PDF, 222 KB

english, 2007

12

Bathochromic Effects in Electronic Excitation Spectra of Hydrated Ti Zeolites: A Theoretical Characterization

Ettore Fois, Aldo Gamba, Gloria Tabacchi

Journal:

Année:

2008

Langue:

english

Fichier:

PDF, 402 KB

english, 2008

13

Cover Picture: Bathochromic Effects in Electronic Excitation Spectra of Hydrated Ti Zeolites: A Theoretical Characterization (ChemPhysChem 4/2008)

Ettore Fois, Aldo Gamba, Gloria Tabacchi

Journal:

Année:

2008

Fichier:

PDF, 52 KB

2008

14

On the Compatibility Criteria for Protein Encapsulation inside Mesoporous Materials

Lara Giussani, Ettore Fois, Enrica Gianotti, Gloria Tabacchi, Aldo Gamba, Salvatore Coluccia

Journal:

Année:

2010

Langue:

english

Fichier:

PDF, 573 KB

english, 2010

15

An implemented potential of non-rigid water molecules for molecular dynamics simulations

Pierfranco Demontis, Giuseppe B. Suffritti, Ettore S. Fois, Aldo Gamba

Journal:

Chemical Physics Letters

Année:

1986

Langue:

english

Fichier:

PDF, 491 KB

english, 1986

16

Influence of silanols condensation on surface properties of micelle-templated silicas: A modelling study

Ettore Fois, Aldo Gamba, Gloria Tabacchi

Journal:

Microporous and Mesoporous Materials

Année:

2008

Langue:

english

Fichier:

PDF, 364 KB

english, 2008

17

First-principles simulation of the intracage oxidation of nitrite to nitrate sodalite

Ettore Fois, Aldo Gamba, Gloria Tabacchi

Journal:

Chemical Physics Letters

Année:

2000

Langue:

english

Fichier:

PDF, 333 KB

english, 2000

18

Rotation of molecules and ions in confined spaces: a first-principles simulation study

Ettore Fois, Aldo Gamba, Eleonora Spano', Gloria Tabacchi

Journal:

Journal of Molecular Structure

Année:

2003

Langue:

english

Fichier:

PDF, 328 KB

english, 2003

19

The role of extra-framework cations on the structure of dehydrated Li-ABW. A computer simulation study

Chiara Ceriani, Ettore Fois, Aldo Gamba

Journal:

Microporous and Mesoporous Materials

Année:

2003

Langue:

english

Fichier:

PDF, 280 KB

english, 2003

20

l-Lactate dehydrogenation in flavocytochrome b2 : A first principles molecular dynamics study

Gloria Tabacchi, Daniela Zucchini, Gianluca Caprini, Aldo Gamba, Florence Lederer, Maria A. Vanoni, Ettore Fois

Journal:

Année:

2009

Langue:

english

Fichier:

PDF, 661 KB

english, 2009

21

On the collective properties of water molecules in one-dimensional zeolitic channels

Fois, Ettore, Gamba, Aldo, Tabacchi, Gloria, Quartieri, Simona, Vezzalini, Giovanna

Journal:

Physical Chemistry Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 245 KB

english, 2001

22

Water Molecules in Single File: First-Principles Studies of One-Dimensional Water Chains in Zeolites

Fois, Ettore, Gamba, Aldo, Tabacchi, Gloria, Quartieri, Simona, Vezzalini, Giovanna

Journal:

Journal of Physical Chemistry B

Année:

2001

Langue:

english

Fichier:

PDF, 129 KB

english, 2001

23

Surface Structure of TiO 2 P25 Nanoparticles: Infrared Study of Hydroxy Groups on Coordinative Defect Sites

Deiana, Chiara, Fois, Ettore, Coluccia, Salvatore, Martra, Gianmario

Journal:

The Journal of Physical Chemistry C

Année:

2010

Langue:

english

Fichier:

PDF, 344 KB

english, 2010

24

Interactions, Behavior, And Stability of Fluorenone inside Zeolite Nanochannels

Fois, Ettore, Tabacchi, Gloria, Calzaferri, Gion

Journal:

The Journal of Physical Chemistry C

Année:

2010

Langue:

english

Fichier:

PDF, 4.27 MB

english, 2010

25

The Color and Stability of Maya Blue: TDDFT Calculations

Tilocca, Antonio, Fois, Ettore

Journal:

The Journal of Physical Chemistry C

Année:

2009

Langue:

english

Fichier:

PDF, 285 KB

english, 2009

26

Surface features of TiO2 nanoparticles: combination modes of adsorbed CO probe the stepping of (101) facets

Deiana, Chiara, Tabacchi, Gloria, Maurino, Valter, Coluccia, Salvatore, Martra, Gianmario, Fois, Ettore

Journal:

Physical Chemistry Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 2.68 MB

english, 2013

27

CVD precursors for transition metal oxide nanostructures: molecular properties, surface behavior and temperature effects

Tabacchi, Gloria, Fois, Ettore, Barreca, Davide, Gasparotto, Alberto

Journal:

physica status solidi (a)

Année:

2014

Langue:

english

Fichier:

PDF, 493 KB

english, 2014

28

Ab Initio Molecular Dynamics Simulation of the Interaction between Water and Ti in Zeolitic Systems

Fois, Ettore, Gamba, Aldo, Spanò, Eleonora

Journal:

Journal of Physical Chemistry B

Année:

2004

Langue:

english

Fichier:

PDF, 129 KB

english, 2004

29

Close-Packed Dye Molecules in Zeolite Channels Self-Assemble into Supramolecular Nanoladders

Gigli, Lara, Arletti, Rossella, Tabacchi, Gloria, Fois, Ettore, Vitillo, Jenny G., Martra, Gianmario, Agostini, Giovanni, Quartieri, Simona, Vezzalini, Giovanna

Journal:

The Journal of Physical Chemistry C

Année:

2014

Langue:

english

Fichier:

PDF, 8.03 MB

english, 2014

30

Water in Acid Boralites: Hydration Effects on Framework B Sites

Trudu, Federica, Tabacchi, Gloria, Gamba, Aldo, Fois, Ettore

Journal:

The Journal of Physical Chemistry C

Année:

2008

Langue:

english

Fichier:

PDF, 1.40 MB

english, 2008

31

Structure and Dynamics of a Brønsted Acid Site in a Zeolite: An ab Initio Study of Hydrogen Sodalite

Fois, Ettore, Gamba, Aldo, Tabacchi, Gloria

Journal:

Journal of Physical Chemistry B

Année:

1998

Langue:

english

Fichier:

PDF, 105 KB

english, 1998

32

First Principles Studies on Boron Sites in Zeolites

Trudu, Federica, Tabacchi, Gloria, Gamba, Aldo, Fois, Ettore

Journal:

Journal of Physical Chemistry A

Année:

2007

Langue:

english

Fichier:

PDF, 531 KB

english, 2007

33

Host/Guest Interactions and Femtosecond Scale Proton Exchange in a Zeolitic Cage

Fois, Ettore, Gamba, Aldo

Journal:

Journal of Physical Chemistry B

Année:

1997

Langue:

english

Fichier:

PDF, 105 KB

english, 1997

34

On the Role of Ti(IV) as a Lewis Acid in the Chemistry of Titanium Zeolites: Formation, Structure, Reactivity, and Aging of Ti−Peroxo Oxidizing Intermediates. A First Principles Study

Spanó, Eleonora, Tabacchi, Gloria, Gamba, Aldo, Fois, Ettore

Journal:

Journal of Physical Chemistry B

Année:

2006

Langue:

english

Fichier:

PDF, 496 KB

english, 2006

35

Orientation and Order of Xanthene Dyes in the One-Dimensional Channels of Zeolite L: Bridging the Gap between Experimental Data and Molecular Behavior

Fois, Ettore, Tabacchi, Gloria, Calzaferri, Gion

Journal:

The Journal of Physical Chemistry C

Année:

2012

Langue:

english

Fichier:

PDF, 2.95 MB

english, 2012

36

Host–Guest Interactions and Orientation of Dyes in the One-Dimensional Channels of Zeolite L

Fois, Ettore, Tabacchi, Gloria, Devaux, André, Belser, Peter, Brühwiler, Dominik, Calzaferri, Gion

Journal:

Année:

2013

Langue:

english

Fichier:

PDF, 1.33 MB

english, 2013

37

First-Principles Molecular Dynamics Investigation of the d -Amino Acid Oxidative Half-Reaction Catalyzed by the Flavoenzyme d -Amino Acid Oxidase †,‡

Tilocca, Antonio, Gamba, Aldo, Vanoni, Maria Antonietta, Fois, Ettore

Journal:

Année:

2002

Langue:

english

Fichier:

PDF, 459 KB

english, 2002

38

Molecular dynamics studies on zeolites. 4. Diffusion of methane in silicalite

Demontis, Pierfranco., Fois, Ettore S., Suffritti, Giuseppe B., Quartieri, Simona.

Journal:

Journal of Physical Chemistry

Année:

1990

Langue:

english

Fichier:

PDF, 795 KB

english, 1990

39

Dynamical Host/Guest Interactions in Zeolites: Framework Isotope Effects on Proton Transfer Studied by Car−Parrinello Molecular Dynamics

Fois, Ettore, Gamba, Aldo

Journal:

Journal of Physical Chemistry B

Année:

1999

Langue:

english

Fichier:

PDF, 92 KB

english, 1999

40

Structure and Dynamics of the Flexible Triple Helix of Water inside VPI-5 Molecular Sieves

Fois, Ettore, Gamba, Aldo, Tilocca, Antonio

Journal:

Journal of Physical Chemistry B

Année:

2002

Langue:

english

Fichier:

PDF, 200 KB

english, 2002

41

Competition between Water and Hydrogen Peroxide at Ti Center in Titanium Zeolites. An ab Initio Study

Fois, Ettore, Gamba, Aldo, Spanó, Eleonora

Journal:

Journal of Physical Chemistry B

Année:

2004

Langue:

english

Fichier:

PDF, 59 KB

english, 2004

42

A theoretical investigation of the role of the solvent on the structure of the intermediates in solvolytic reactions. Part 4. Methanediazonium ion and methyl fluoride in hydrofluoric acid

Demontis, Pierfranco, Fois, Ettore, Gamba, Aldo, Manunza, Bruno, Suffritti, Giuseppe B., Simonetta, Massimo

Journal:

Journal of the Chemical Society Perkin Transactions 2

Année:

1982

Langue:

english

Fichier:

PDF, 582 KB

english, 1982

43

An integrated experimental and theoretical investigation on Cu(hfa)2·TMEDA: structure, bonding and reactivity

Bandoli, Giuliano, Barreca, Davide, Gasparotto, Alberto, Seraglia, Roberta, Tondello, Eugenio, Devi, Anjana, Fischer, Roland A., Winter, Manuela, Fois, Ettore, Gamba, Aldo, Tabacchi, Gloria

Journal:

Physical Chemistry Chemical Physics

Année:

2009

Langue:

english

Fichier:

PDF, 1.22 MB

english, 2009

44

Ab initio molecular dynamics study of the Brnsted acid site in a gallium zeolite

Fois, Ettore, Gamba, Aldo, Tabacchi, Gloria

Journal:

Physical Chemistry Chemical Physics

Année:

1999

Langue:

english

Fichier:

PDF, 310 KB

english, 1999

45

Electronic properties of new zeolitic supra-lattices

Fois, Ettore, Gamba, Aldo, Spanò, Eleonora

Journal:

Physical Chemistry Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 300 KB

english, 2001

46

A theoretical investigation of energetics and structures of CH 5+ (CH 4 ) n clusters for n = 1–4

Fois, Ettore, Gamba, Aldo, Simonetta, Massimo

Journal:

Canadian Journal of Chemistry

Année:

1985

Langue:

english

Fichier:

PDF, 223 KB

english, 1985

47

CVD precursors for transition metal oxide nanostructures: molecular properties, surface behavior and temperature effects (Phys. Status Solidi A 2∕2014)

Tabacchi, Gloria, Fois, Ettore, Barreca, Davide, Gasparotto, Alberto

Journal:

physica status solidi (a)

Année:

2014

Fichier:

PDF, 184 KB

2014

48

Self-interaction corrected density functionals and the structure of metal clusters

Fois, Ettore S., Penman, James I., Madden, Paul A.

Journal:

The Journal of Chemical Physics

Année:

1993

Langue:

english

Fichier:

PDF, 983 KB

english, 1993

49

Opening the Pandora's jar of molecule-to-material conversion in chemical vapor deposition: Insights from theory

Tabacchi, Gloria, Fois, Ettore, Barreca, Davide, Gasparotto, Alberto

Journal:

International Journal of Quantum Chemistry

Année:

2014

Langue:

english

Fichier:

PDF, 520 KB

english, 2014

50

Solvated alkali atoms and electron-transfer paramagnetic ion pairs: Some common trends from computer simulation studies

Fois, Ettore S., Gamba, Aldo

Journal:

The Journal of Chemical Physics

Année:

1994

Langue:

english

Fichier:

PDF, 757 KB

english, 1994