Mauro Boero (PhD, Professor)
Mauro Boero (PhD, Professor)
University of Strasbourg-CNRS and CMSI-Nagoya University
Verified email at ipcms.unistra.fr - Homepage
TitleCited byYear
Carbon alloy catalysts: active sites for oxygen reduction reaction
T Ikeda, M Boero, SF Huang, K Terakura, M Oshima, J Ozaki
The Journal of Physical Chemistry C 112 (38), 14706-14709, 2008
4382008
Alq3: ab initio calculations of its structural and electronic properties in neutral and charged states
A Curioni, M Boero, W Andreoni
Chemical Physics Letters 294 (4-5), 263-271, 1998
4171998
Electronic structures of promising photocatalysts (M=V, Nb, Ta) and for water decomposition in the visible wavelength region
M Oshikiri, M Boero, J Ye, Z Zou, G Kido
The Journal of chemical physics 117 (15), 7313-7318, 2002
2412002
Structure and hyperfine parameters of E 1′ centers in α-quartz and in vitreous SiO 2
M Boero, A Pasquarello, J Sarnthein, R Car
Physical Review Letters 78 (5), 887, 1997
2241997
First-principles calculation of the electronic properties of graphene clusters doped with nitrogen and boron: analysis of catalytic activity for the oxygen reduction reaction
SF Huang, K Terakura, T Ozaki, T Ikeda, M Boero, M Oshima, J Ozaki, ...
Physical Review B 80 (23), 235410, 2009
1852009
First Principles Molecular Dynamics Study of Ziegler− Natta Heterogeneous Catalysis
M Boero, M Parrinello, K Terakura
Journal of the American Chemical Society 120 (12), 2746-2752, 1998
1721998
First-principles molecular-dynamics simulations of a hydrated electron in normal and supercritical water
M Boero, M Parrinello, K Terakura, T Ikeshoji, CC Liew
Physical review letters 90 (22), 226403, 2003
1682003
Hydrogen bonding and dipole moment of water at supercritical conditions: A first-principles molecular dynamics study
M Boero, K Terakura, T Ikeshoji, CC Liew, M Parrinello
Physical Review Letters 85 (15), 3245, 2000
1662000
Hydrogen bond driven chemical reactions: Beckmann rearrangement of cyclohexanone oxime into ε-caprolactam in supercritical water
M Boero, T Ikeshoji, CC Liew, K Terakura, M Parrinello
Journal of the American Chemical Society 126 (20), 6280-6286, 2004
1452004
First Principles Study of Propene Polymerization in Ziegler− Natta Heterogeneous Catalysis
M Boero, M Parrinello, S Hüffer, H Weiss
Journal of the American Chemical Society 122 (3), 501-509, 2000
1452000
Hydration of alkali ions from first principles molecular dynamics revisited
T Ikeda, M Boero, K Terakura
The Journal of chemical physics 126 (3), 01B611, 2007
1372007
Water at supercritical conditions: A first principles study
M Boero, K Terakura, T Ikeshoji, CC Liew, M Parrinello
The Journal of chemical physics 115 (5), 2219-2227, 2001
1292001
Hydration properties of magnesium and calcium ions from constrained first principles molecular dynamics
T Ikeda, M Boero, K Terakura
The Journal of chemical physics 127 (7), 074503, 2007
1242007
A First Principles Exploration of a Variety of Active Surfaces and Catalytic Sites in Ziegler− Natta Heterogeneous Catalysis
M Boero, M Parrinello, H Weiss, S Hüffer
The Journal of Physical Chemistry A 105 (21), 5096-5105, 2001
1242001
First principles calculations of Si doped fullerenes: Structural and electronic localization properties in and
IML Billas, C Massobrio, M Boero, M Parrinello, W Branz, F Tast, ...
The Journal of chemical physics 111 (15), 6787-6796, 1999
1021999
A Mechanism of Adsorption of β‐Nicotinamide Adenine Dinucleotide on Graphene Sheets: Experiment and Theory
M Pumera, R Scipioni, H Iwai, T Ohno, Y Miyahara, M Boero
Chemistry–A European Journal 15 (41), 10851-10856, 2009
942009
Ab initio simulations of photoinduced interconversions of oxygen deficient centers in amorphous silica
D Donadio, M Bernasconi, M Boero
Physical review letters 87 (19), 195504, 2001
752001
Hsc70 ATPase: an insight into water dissociation and joint catalytic role of K+ and Mg2+ metal cations in the hydrolysis reaction
M Boero, T Ikeda, E Ito, K Terakura
Journal of the American Chemical Society 128 (51), 16798-16807, 2006
702006
Angular rigidity in tetrahedral network glasses with changing composition
M Bauchy, M Micoulaut, M Celino, S Le Roux, M Boero, C Massobrio
Physical Review B 84 (5), 054201, 2011
692011
Physical model of BTI, TDDB and SILC in HfO/sub 2/-based high-k gate dielectrics
K Torii, H Kitajima, T Arikado, K Shiraishi, S Miyazaki, K Yamabe, M Boero, ...
IEDM Technical Digest. IEEE International Electron Devices Meeting, 2004 …, 2004
692004
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Articles 1–20