| 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 | 558 | 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 | 445 | 1998 |
| 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 | 297 | 2002 |
| 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 | 260 | 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 | 203 | 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 | 198 | 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 | 188 | 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 | 187 | 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 | 184 | 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 |
| 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 | 154 | 2001 |
| 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 | 151 | 2004 |
| 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 | 143 | 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 | 132 | 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 | 125 | 1994 |
| 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 | 111 | 1999 |
| 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 | 101 | 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 | 96 | 2011 |
| 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 | 90 | 2018 |
Carlo MassobrioIPCMSVerified email at ipcms.unistra.fr
