| 1 |
Atomic Structure of Glassy GeTe4 as a Playground to Assess the Performances of Density Functional Schemes Accounting for Dispersion Forces
Silvestrelli PL, Martin E, Boero M, Bouzid A, Ori G, Massobrio C
Journal of Physical Chemistry B, 124(49), 11273, 2020 |
| 2 |
Unique Structural Relaxations and Molecular Conformations of Porphyra-334 at the Excited State
Hatakeyama M, Koizurni K, Boero M, Nobusada K, Hori H, Misonou T, Kobayashi T, Nakamura S
Journal of Physical Chemistry B, 123(36), 7649, 2019 |
| 3 |
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
Cai WT, Abella L, Zhuang JX, Zhang XX, Feng L, Wang YF, Morales-Martinez R, Esper R, Boero M, Metta-Magana A, Rodriguez-Fortea A, Poblet JM, Echegoyen L, Chen N
Journal of the American Chemical Society, 140(51), 18039, 2018 |
| 4 |
Stability of Ge12C48 and Ge20C40 heterofullerenes: A first principles molecular dynamics study
Massobrio C, Djimbi DM, Matsubara M, Scipioni R, Boero M
Chemical Physics Letters, 556, 163, 2013 |
| 5 |
Thermal behavior of Si-doped fullerenes vs their structural stability at T=0 K: A density functional study
Scipioni R, Matsubara M, Ruiz E, Massobrio C, Boero M
Chemical Physics Letters, 510(1-3), 14, 2011 |
| 6 |
LeuRS Synthetase: A First-Principles Investigation of the Water-Mediated Editing Reaction
Boero M
Journal of Physical Chemistry B, 115(42), 12276, 2011 |
| 7 |
Interacting Lewis-X Carbohydrates in Condensed Phase: A First-Principles Molecular Dynamics Study
Zucca R, Boero M, Massobrio C, Molteni C, Cleri F
Journal of Physical Chemistry B, 115(43), 12599, 2011 |
| 8 |
Energy Compensation Mechanism for Charge-Separated Protonation States in Aspartate-Histidine Amino Acid Residue Pairs
Kamiya K, Boero M, Shiraishi K, Oshiyama A, Shigeta Y
Journal of Physical Chemistry B, 114(19), 6567, 2010 |
| 9 |
Protonation of a Hydroxide Anion Bridging Two Divalent Magnesium Cations in Water Probed by First-Principles Metadynamics Simulation
Park JM, Boero M
Journal of Physical Chemistry B, 114(34), 11102, 2010 |
| 10 |
Hydrogenation of ultrasmall carbon nanotubes: A first principle study
Scipioni R, Boero M, Ohno T
Chemical Physics Letters, 480(4-6), 215, 2009 |
