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
560 2008 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
458 1998 Electronic structures of promising photocatalysts M Oshikiri, M Boero, J Ye, Z Zou, G Kido
The Journal of chemical physics 117 (15), 7313-7318, 2002
294 2002 Structure and Hyperfine Parameters of M Boero, A Pasquarello, J Sarnthein, R Car
Physical Review Letters 78 (5), 887, 1997
263 1997 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
228 2009 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
206 1998 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
199 2003 Hydration of alkali ions from first principles molecular dynamics revisited T Ikeda, M Boero, K Terakura
The Journal of chemical physics 126 (3), 2007
190 2007 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
190 2000 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
188 2007 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
163 2000 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
153 2004 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
153 2001 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
145 2001 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
136 2009 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
126 1994 First principles calculations of Si doped fullerenes: Structural and electronic localization properties in IML Billas, C Massobrio, M Boero, M Parrinello, W Branz, F Tast, ...
The Journal of chemical physics 111 (15), 6787-6796, 1999
112 1999 Structure, topology, rings, and vibrational and electronic properties of Ge 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
102 2013 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
97 2011 Synthesis and Characterization of Non-Isolated-Pentagon-Rule Actinide Endohedral Metallofullerenes U@C 1 (17418)-C76 , U@C 1 (28324)-C80 , and Th@C 1 (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
92 2018 
Carlo MassobrioICubeE-mail confirmado em cnrs.fr
