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Mauro Boero (PhD, Professor)
Mauro Boero (PhD, Professor)
University of Strasbourg-CNRS and IMaSS-Nagoya University (名古屋大学　未来材料・システム研究所)
Verifisert e-postadresse på ipcms.unistra.fr - Startside
Tittel
Sitert av
Sitert av
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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
5602008
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
4591998
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
2942002
Structure and Hyperfine Parameters of Centers in -Quartz and in Vitreous
M Boero, A Pasquarello, J Sarnthein, R Car
Physical Review Letters 78 (5), 887, 1997
2631997
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—Condensed Matter and Materials Physics 80 (23), 235410, 2009
2282009
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
2061998
First-Principles Molecular-Dynamics Simulations of a Hydrated Electron<? format?> in Normal and Supercritical Water
M Boero, M Parrinello, K Terakura, T Ikeshoji, CC Liew
Physical review letters 90 (22), 226403, 2003
1992003
Hydration of alkali ions from first principles molecular dynamics revisited
T Ikeda, M Boero, K Terakura
The Journal of chemical physics 126 (3), 2007
1902007
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
1902000
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), 2007
1892007
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
1632000
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
1532004
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
1532001
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
1452001
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
1362009
Influence of hydrogen-bonding configurations on the physical properties of hydrogenated amorphous silicon
EV C. Manfredotti, F. Fizzotti, M. Boero, P. Pastorino, P. Polesello
Physical Review B 50 (24), 18046, 1994
1261994
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
1121999
Structure, topology, rings, and vibrational and electronic properties of GeSe glasses across the rigidity transition: A numerical study
M Micoulaut, A Kachmar, M Bauchy, S Le Roux, C Massobrio, M Boero
Physical Review B—Condensed Matter and Materials Physics 88 (5), 054203, 2013
1022013
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—Condensed Matter and Materials Physics 84 (5), 054201, 2011
972011
Synthesis and Characterization of Non-Isolated-Pentagon-Rule Actinide Endohedral Metallofullerenes U@C1(17418)-C76, U@C1(28324)-C80, and Th@C1(28324)-C …
W Cai, L Abella, J Zhuang, X Zhang, L Feng, Y Wang, R Morales-Martínez, ...
Journal of the American Chemical Society 140 (51), 18039-18050, 2018
922018
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