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1

Ecosystem vulnerability to alien and invasive species: a case study on marine habitats along the Italian coast

Corriero, Giuseppe, Pierri, Cataldo, Accoroni, Stefano, Alabiso, Giorgio, Bavestrello, Giorgio, Barbone, Enrico, Bastianini, Mauro, Bazzoni, Anna Maria, Bernardi Aubry, Fabrizio, Boero, Ferdinando, Bu

Journal:

Aquatic Conservation: Marine and Freshwater Ecosystems

Year:

2015

Language:

english

File:

PDF, 869 KB

english, 2015

2

Treatment of complex foot deformities with hexapod external fixator in growing children and young adult patients

Riganti, Simone, Coppa, Valentino, Nasto, Luigi Aurelio, Di Stadio, Mauro, Calevo, Maria Grazia, Gigante, Antonio Pompilio, Boero, Silvio

Journal:

Foot and Ankle Surgery

Year:

2018

Language:

english

File:

PDF, 1.43 MB

english, 2018

3

A Mechanism of Adsorption of β-Nicotinamide Adenine Dinucleotide on Graphene Sheets: Experiment and Theory

Martin Pumera, Roberto Scipioni, Hideo Iwai, Takahisa Ohno, Yuji Miyahara, Mauro Boero

Journal:

Chemistry - A European Journal

Year:

2009

Language:

english

File:

PDF, 619 KB

english, 2009

4

Enol-to-keto Tautomerism of Peptide Groups

Kamiya, Katsumasa, Boero, Mauro, Shiraishi, Kenji, Oshiyama, Atsushi

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 259 KB

english, 2006

5

First Principles Study of Propene Polymerization in Ziegler−Natta Heterogeneous Catalysis

Boero, Mauro, Parrinello, Michele, Hüffer, Stephan, Weiss, Horst

Journal:

Journal of the American Chemical Society

Year:

2000

Language:

english

File:

PDF, 178 KB

english, 2000

6

First Principles Molecular Dynamics Study of Ziegler−Natta Heterogeneous Catalysis

Boero, Mauro, Parrinello, Michele, Terakura, Kiyoyuki

Journal:

Journal of the American Chemical Society

Year:

1998

Language:

english

File:

PDF, 142 KB

english, 1998

7

Atomic Structure and Magnetic Nature of Copper Hydroxide Acetate

Yang, Fan, Boero, Mauro, Massobrio, Carlo

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 3.01 MB

english, 2010

8

A First Principles Exploration of a Variety of Active Surfaces and Catalytic Sites in Ziegler−Natta Heterogeneous Catalysis

Boero, Mauro, Parrinello, Michele, Weiss, Horst, Hüffer, Stephan

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 508 KB

english, 2001

9

Car—Parrinello study of Ziegler—Natta heterogeneous catalysis: stability and destabilization problems of the active site models

BOERO, MAURO, PARRINELLO, MICHELE, TERAKURA, KIYOYUKI, WEISS, HORST

Journal:

Molecular Physics

Year:

2002

Language:

english

File:

PDF, 712 KB

english, 2002

10

A first principles investigation of water dipole moment in a defective continuous hydrogen bond network

Scipioni, Roberto, Schmidt, Diedrich A., Boero, Mauro

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 785 KB

english, 2009

11

Communication: Hydration structure and polarization of heavy alkali ions: A first principles molecular dynamics study of Rb+ and Cs+

Ikeda, Takashi, Boero, Mauro

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 611 KB

english, 2012

12

The absence of a gap state and enhancement of the Mars–van Krevelen reaction on oxygen defective Cu/CeO 2 surfaces

Koizumi, Kenichi, Nobusada, Katsuyuki, Boero, Mauro

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 1.91 MB

english, 2016

13

Exohedral M–C 60 and M 2 –C 60 (M = Pt, Pd) systems as tunable-gap building blocks for nanoarchitecture and nanocatalysis

Özdamar, Burak, Boero, Mauro, Massobrio, Carlo, Felder-Flesch, Delphine, Le Roux, Sébastien

Journal:

The Journal of Chemical Physics

Year:

2015

Language:

english

File:

PDF, 6.54 MB

english, 2015

14

First Principles Molecular Dynamics Study of Catalysis for Polyolefins: the Ziegler-Natta Heterogeneous System.

Boero, Mauro, Terakura, Kiyoyuki, Parrinello, Michele

Journal:

International Journal of Molecular Sciences

Year:

2002

Language:

english

File:

PDF, 373 KB

english, 2002

15

Evaluating the Critical Roles of Precursor Nature and Water Content when Tailoring Magnetic Nanoparticles for Specific Applications

Cotin, Geoffrey, Kiefer, Céline, Perton, Francis, Boero, Mauro, Özdamar, Burak, Bouzid, Assil, Ori, Guido, Massobrio, Carlo, Begin, Dominique, Pichon, Benoit P., Mertz, Damien, Begin-Colin, Sylvie

Journal:

ACS Applied Nano Materials

Year:

2018

Language:

english

File:

PDF, 1.30 MB

english, 2018

16

Molecular attachment to a microscope tip: inelastic tunneling, Kondo screening, and thermopower

Tuerhong, Rouzhaji, Boero, Mauro, Bucher, Jean-Pierre

Journal:

Beilstein Journal of Nanotechnology

Year:

2019

Language:

english

File:

PDF, 2.20 MB

english, 2019

17

Molecular attachment to a microscope tip: inelastic tunneling, Kondo screening, and thermopower

Tuerhong, Rouzhaji, Boero, Mauro, Bucher, Jean-Pierre

Journal:

Beilstein Journal of Nanotechnology

Year:

2019

File:

PDF, 2.20 MB

2019

18

Double Proton Coupled Charge Transfer in DNA

Francesco Luigi Gervasio, Mauro Boero, Michele Parrinello

Journal:

Angewandte Chemie

Year:

2006

Language:

english

File:

PDF, 303 KB

english, 2006

19

Double Proton Coupled Charge Transfer in DNA

Francesco Luigi Gervasio, Mauro Boero, Michele Parrinello

Journal:

Angewandte Chemie International Edition

Year:

2006

Language:

english

File:

PDF, 304 KB

english, 2006

20

Hydrophobic–Hydrophilic Interactions of Water with Alkanethiolate Chains from First-Principles Calculations

Pier Luigi Silvestrelli, Francesco Ancilotto, Flavio Toigo, Carlo Sbraccia, Takashi Ikeda, Mauro Boero

Journal:

Year:

2005

Language:

english

File:

PDF, 140 KB

english, 2005

21

Density and Temperature Dependence of Proton Diffusion in Water: A First-Principles Molecular Dynamics Study

Mauro Boero, Tamio Ikeshoji, Kiyoyuki Terakura

Journal:

Year:

2005

Language:

english

File:

PDF, 105 KB

english, 2005

22

From Salicylaldehyde to Chiral Salen Sulfonates – Syntheses, Structures and Properties of New Transition Metal Complexes Derived from Sulfonato Salen Ligands

Émilie Delahaye, Mayoro Diop, Richard Welter, Mauro Boero, Carlo Massobrio, Pierre Rabu, Guillaume Rogez

Journal:

European Journal of Inorganic Chemistry

Year:

2010

Language:

english

File:

PDF, 1.06 MB

english, 2010

23

First-principle molecular dynamics study of bond disruption and formation in SiO2 upon irradiation

Mauro Boero, Atsushi Oshiyama, Pier Luigi Silvestrelli, Kouichi Murakami

Journal:

Physica B: Condensed Matter

Year:

2006

Language:

english

File:

PDF, 288 KB

english, 2006

24

Dissociation of water molecule at three-fold oxygen coordinated V site on the InVO4 (0 0 1) surface

Mitsutake Oshikiri, Mauro Boero, Akiyuki Matsushita, Jinhua Ye

Journal:

Applied Surface Science

Year:

2008

Language:

english

File:

PDF, 392 KB

english, 2008

25

Hydrogenation of ultrasmall carbon nanotubes: A first principle study

Roberto Scipioni, Mauro Boero, Takahisa Ohno

Journal:

Chemical Physics Letters

Year:

2009

Language:

english

File:

PDF, 595 KB

english, 2009

26

Trimethylene isomers and propene: structural and vibrational properties from density functional theory

Mauro Boero, Wanda Andreoni

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 751 KB

english, 1997

27

Water molecule adsorption properties on surfaces of MVO4(M = In, Y, Bi) photo-catalysts

M. Oshikiri, Mauro Boero, Akiyuki Matsushita, Jinhua Ye

Journal:

Journal of Electroceramics

Year:

2009

Language:

english

File:

PDF, 305 KB

english, 2009

28

Thermal behavior of Si-doped fullerenes vs their structural stability at T = 0 K: A density functional study

Roberto Scipioni, Masahiko Matsubara, Eliseo Ruiz, Carlo Massobrio, Mauro Boero

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 648 KB

english, 2011

29

Alq3: ab initio calculations of its structural and electronic properties in neutral and charged states

Alessandro Curioni, Mauro Boero, Wanda Andreoni

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 461 KB

english, 1998

30

Microscopic mechanisms of initial oxidation of Si(100): Reaction pathways and free-energy barriers

Koizumi, Kenichi, Boero, Mauro, Shigeta, Yasuteru, Oshiyama, Atsushi

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 1.92 MB

english, 2012

31

Free energy molecular dynamics simulations of pulsed-laser-irradiated SiO2: Si–Si bond formation in a matrix of SiO2

Boero, Mauro, Oshiyama, Atsushi, Silvestrelli, Pier Luigi, Murakami, Kouichi

Journal:

Applied Physics Letters

Year:

2005

Language:

english

File:

PDF, 411 KB

english, 2005

32

Structural properties of liquid Ge_{2}Se_{3}: A first-principles study

Le Roux, Sébastien, Zeidler, Anita, Salmon, Philip, Boero, Mauro, Micoulaut, Matthieu, Massobrio, Carlo

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 1.32 MB

english, 2011

33

Hydrogen Bonding and Dipole Moment of Water at Supercritical Conditions: A First-Principles Molecular Dynamics Study

Boero, Mauro, Terakura, Kiyoyuki, Ikeshoji, Tamio, Liew, Chee, Parrinello, Michele

Journal:

Physical Review Letters

Year:

2000

Language:

english

File:

PDF, 118 KB

english, 2000

34

First principles investigation of the atomic structure and magnetic properties of copper hydroxide acetate

Fan Yang, Mauro Boero, Pierre Rabu, Carlo Massobrio

Journal:

Comptes Rendus Chimie

Year:

2012

Language:

english

File:

PDF, 659 KB

english, 2012

35

Charge Localization in DNA Fibers

Gervasio, Francesco Luigi, Laio, Alessandro, Parrinello, Michele, Boero, Mauro

Journal:

Physical Review Letters

Year:

2005

Language:

english

File:

PDF, 256 KB

english, 2005

36

Hydration of alkali ions from first principles molecular dynamics revisited

Ikeda, Takashi, Boero, Mauro, Terakura, Kiyoyuki

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 722 KB

english, 2007

37

Interacting Lewis-X Carbohydrates in Condensed Phase: A First-Principles Molecular Dynamics Study

Zucca, Rinaldo, Boero, Mauro, Massobrio, Carlo, Molteni, Carla, Cleri, Fabrizio

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 2.54 MB

english, 2011

38

S11.29 Possible proton transfer mechanism through peptide groups in the H-pathway of the bovine cytochrome c oxidase

Katsumasa Kamiya, Mauro Boero, Masaru Tateno, Kenji Shiraishi, Atsushi Oshiyama

Journal:

Biochimica et Biophysica Acta (BBA) - Bioenergetics

Year:

2008

Language:

english

File:

PDF, 81 KB

english, 2008

39

First-principles calculation of the electronic properties of graphene clusters doped with nitrogen and boron: Analysis of catalytic activity for the oxygen reduction reaction

Huang, Sheng-Feng, Terakura, Kiyoyuki, Ozaki, Taisuke, Ikeda, Takashi, Boero, Mauro, Oshima, Masaharu, Ozaki, Jun-ichi, Miyata, Seizo

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 2.05 MB

english, 2009

40

Ab Initio Simulations of Photoinduced Interconversions of Oxygen Deficient Centers in Amorphous Silica

Donadio, Davide, Bernasconi, Marco, Boero, Mauro

Journal:

Physical Review Letters

Year:

2001

Language:

english

File:

PDF, 401 KB

english, 2001

41

from first-principles molecular dynamics

Le Roux, Sébastien, Bouzid, Assil, Boero, Mauro, Massobrio, Carlo

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 1.14 MB

english, 2012

42

Hydration properties of magnesium and calcium ions from constrained first principles molecular dynamics

Ikeda, Takashi, Boero, Mauro, Terakura, Kiyoyuki

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 784 KB

english, 2007

43

The initiation mechanisms for surface hydrosilylation with 1-alkenes

Lee, Michael V., Scipioni, Roberto, Boero, Mauro, Silvestrelli, Pier Luigi, Ariga, Katsuhiko

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.78 MB

english, 2011

44

Hydrogen Bond Driven Chemical Reactions: Beckmann Rearrangement of Cyclohexanone Oxime into ε-Caprolactam in Supercritical Water

Boero, Mauro, Ikeshoji, Tamio, Liew, Chee Chin, Terakura, Kiyoyuki, Parrinello, Michele

Journal:

Journal of the American Chemical Society

Year:

2004

Language:

english

File:

PDF, 202 KB

english, 2004

45

Self-diffusion in crystalline silicon: A Car-Parrinello molecular dynamics study

Koizumi, Kenichi, Boero, Mauro, Shigeta, Yasuteru, Oshiyama, Atsushi

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 848 KB

english, 2011

46

Mobility of a single alkali metal atom on fullerene C[sub 60]: First principles molecular dynamical study

Ramaniah, Lavanya M., Boero, Mauro

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 845 KB

english, 2010

47

Enhanced Catalytic Activity of Carbon Alloy Catalysts Codoped with Boron and Nitrogen for Oxygen Reduction Reaction

Ikeda, Takashi, Boero, Mauro, Huang, Sheng-Feng, Terakura, Kiyoyuki, Oshima, Masaharu, Ozaki, Jun-ichi, Miyata, Seizo

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 4.78 MB

english, 2010

48

Water Molecule Adsorption Properties on the BiVO 4 (100) Surface

Oshikiri, Mitsutake, Boero, Mauro

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 431 KB

english, 2006

49

Hsc70 ATPase: An Insight into Water Dissociation and Joint Catalytic Role of K + and Mg 2+ Metal Cations in the Hydrolysis Reaction

Boero, Mauro, Ikeda, Takashi, Ito, Etsuro, Terakura, Kiyoyuki

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 461 KB

english, 2006

50

Stability of Ge12C48 and Ge20C40 heterofullerenes: A first principles molecular dynamics study

Massobrio, Carlo, Djimbi, Duval Mbongo, Matsubara, Masahiko, Scipioni, Roberto, Boero, Mauro

Journal:

Chemical Physics Letters

Year:

2013

Language:

english

File:

PDF, 685 KB

english, 2013

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