Mauro Boero

Overview

Best Publications

• Carbon Alloy Catalysts: Active Sites for Oxygen Reduction Reaction

  Takashi Ikeda;Mauro Boero;Sheng-Feng Huang;Kiyoyuki Terakura

  561
  Citations

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

  Alessandro Curioni;Mauro Boero;Wanda Andreoni

  463
  Citations

• Electronic structures of promising photocatalysts InMO4 (M=V, Nb, Ta) and BiVO4 for water decomposition in the visible wavelength region

  Mitsutake Oshikiri;Mauro Boero;Jinhua Ye;Zhigang Zou

  337
  Citations

• Structure and Hyperfine Parameters of E 1 ′ Centers in α -Quartz and in Vitreous SiO 2

  Mauro Boero;Alfredo Pasquarello;Johannes Sarnthein;Roberto Car

  232
  Citations

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

  Sheng-Feng Huang;Kiyoyuki Terakura;Kiyoyuki Terakura;Taisuke Ozaki;Takashi Ikeda

  231
  Citations

• First-principles molecular-dynamics simulations of a hydrated electron in normal and supercritical water.

  Mauro Boero;Mauro Boero;Michele Parrinello;Kiyoyuki Terakura;Tamio Ikeshoji

  214
  Citations

• First Principles Molecular Dynamics Study of Ziegler−Natta Heterogeneous Catalysis

  Mauro Boero;Michele Parrinello;Kiyoyuki Terakura

  210
  Citations

• Hydrogen bonding and dipole moment of water at supercritical conditions: a first-principles molecular dynamics study.

  Mauro Boero;Kiyoyuki Terakura;Tamio Ikeshoji;Chee Chin Liew

  203
  Citations

• Hydration of alkali ions from first principles molecular dynamics revisited

  Takashi Ikeda;Mauro Boero;Kiyoyuki Terakura

  192
  Citations

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

  Takashi Ikeda;Mauro Boero;Kiyoyuki Terakura

  185
  Citations

• First principles study of propene polymerization in Ziegler-Natta heterogeneous catalysis

  Mauro Boero;Michele Parrinello;and Stephan Hüffer;Horst Weiss

  162
  Citations

• Water at supercritical conditions: A first principles study

  Mauro Boero;Kiyoyuki Terakura;Tamio Ikeshoji;Chee Chin Liew

  161
  Citations

• Hydrogen bond driven chemical reactions: Beckmann rearrangement of cyclohexanone oxime into epsilon-caprolactam in supercritical water.

  Mauro Boero;Tamio Ikeshoji;Chee Chin Liew;Kiyoyuki Terakura

  154
  Citations

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

  Mauro Boero;Michele Parrinello;Horst Weiss;Stephan Hüffer

  146
  Citations

• Influence of hydrogen-bonding configurations on the physical properties of hydrogenated amorphous silicon.

  C Manfredotti;F Fizzotti;M Boero;P Pastorino

  136
  Citations

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

  Martin Pumera;Roberto Scipioni;Hideo Iwai;Takahisa Ohno

  134
  Citations

• First principles calculations of Si doped fullerenes: Structural and electronic localization properties in C59Si and C58Si2

  I. M. L. Billas;C. Massobrio;M. Boero;M. Parrinello

  118
  Citations

• Angular rigidity in tetrahedral network glasses with changing composition

  M. Bauchy;M. Micoulaut;M. Celino;S. Le Roux

  103
  Citations

• Structure, topology, rings, and vibrational and electronic properties of Ge x Se 1-x glasses across the rigidity transition: A numerical study

  M. Micoulaut;Ali Kachmar;M. Bauchy;S. Le Roux

  102
  Citations

• Synthesis and Characterization of Non-Isolated-Pentagon-Rule Actinide Endohedral Metallofullerenes U@ C 1 (17418)-C 76 , U@ C 1 (28324)-C 80 , and Th@ C 1 (28324)-C 80 : Low-Symmetry Cage Selection Directed by a Tetravalent Ion.

  Wenting Cai;Wenting Cai;Laura Abella;Jiaxin Zhuang;Xingxing Zhang

  100
  Citations