Graphdiyne pores:“Ad Hoc” openings for helium separation applications M Bartolomei, E Carmona-Novillo, MI Hernández, J Campos-Martínez, ...
The Journal of Physical Chemistry C 118 (51), 29966-29972, 2014
118 2014 Penetration barrier of water through graphynes’ pores: first-principles predictions and force field optimization M Bartolomei, E Carmona-Novillo, MI Hernández, J Campos-Martínez, ...
The Journal of Physical Chemistry Letters 5 (4), 751-755, 2014
110 2014 The V Aquilanti, M Bartolomei, D Cappelletti, E Carmona-Novillo, F Pirani
The Journal of chemical physics 117 (2), 615-627, 2002
104 2002 First principles investigation of hydrogen physical adsorption on graphynes' layers M Bartolomei, E Carmona-Novillo, G Giorgi
Carbon 95, 1076-1081, 2015
88 2015 Global potentials for the interaction between rare gases and graphene-based surfaces: an atom–bond pairwise additive representation M Bartolomei, E Carmona-Novillo, MI Hernandez, J Campos-Martinez, ...
The Journal of Physical Chemistry C 117 (20), 10512-10522, 2013
66 2013 On the dynamics of the H++ D2 (v=, j=)→ HD+ D+ reaction: A comparison between theory and experiment E Carmona-Novillo, T González-Lezana, O Roncero, P Honvault, ...
The Journal of chemical physics 128 (1), 2008
65 2008 The intermolecular potentials of the O 2–O 2 dimer: a detailed ab initio study of the energy splittings for the three lowest multiplet states M Bartolomei, MI Hernández, J Campos-Martínez, E Carmona-Novillo, ...
Physical Chemistry Chemical Physics 10 (35), 5374-5380, 2008
64 2008 Dimers of the major components of the atmosphere: Realistic potential energy surfaces and quantum mechanical prediction of spectral features V Aquilanti, M Bartolomei, D Cappelletti, E Carmona-Novillo, F Pirani
Physical Chemistry Chemical Physics 3 (18), 3891-3894, 2001
62 2001 Long‐range interaction for dimers of atmospheric interest: dispersion, induction and electrostatic contributions for O2 O2, N2 N2 and O2 N2 M Bartolomei, E Carmona‐Novillo, MI Hernández, J Campos‐Martínez, ...
Journal of computational chemistry 32 (2), 279-290, 2011
59 2011 Global ab initio potential energy surfaces for the O2 (Σ3g−)+ O2 (Σ3g−) interaction M Bartolomei, E Carmona-Novillo, MI Hernández, J Campos-Martínez, ...
The Journal of chemical physics 133 (12), 2010
58 2010 Accurate ab initio intermolecular potential energy surface for the quintet state of the O2 (Σg− 3)–O2 (Σg− 3) dimer M Bartolomei, E Carmona-Novillo, MI Hernández, J Campos-Martínez, ...
The Journal of chemical physics 128 (21), 2008
46 2008 The asymmetric dimer N2-O2: Characterization of the potential energy surface and quantum mechanical calculation of rotovibrational levels V Aquilanti, M Bartolomei, E Carmona-Novillo, F Pirani
Journal of Chemical Physics 118 (5), 2214-2222, 2003
46 2003 Jump in depletion rates of highly excited O2: Reaction or enhanced vibrational relaxation? J Campos-Martınez, E Carmona-Novillo, J Echave, MI Hernández, ...
Chemical physics letters 289 (1-2), 150-155, 1998
43 1998 Invariant energy partitions in chemical reactions and cluster dynamics simulations V Aquilanti, EC Novillo, E Garcia, A Lombardi, MB Sevryuk, E Yurtsever
Computational materials science 35 (3), 187-191, 2006
33 2006 Quantum mechanics of molecular oxygen clusters: rotovibrational dimer dynamics from realistic potential energy surfaces V Aquilanti, E Carmona-Novillo, F Pirani
Physical Chemistry Chemical Physics 4 (20), 4970-4978, 2002
33 2002 Theoretical evidence for the reaction O2 (ν)+ O2 (ν= 0)→ O3 (X1A1)+ O (3P) R Hernández-Lamoneda, MI Hernández, E Carmona-Novillo, ...
Chemical physics letters 276 (1-2), 152-156, 1997
31 1997 Molecular oxygen tetramer (O M Bartolomei, E Carmona-Novillo, MI Hernández, J Pérez-Ríos, ...
Physical Review B—Condensed Matter and Materials Physics 84 (9), 092105, 2011
27 2011 Intermolecular interaction potentials for the Ar–C2H2, Kr–C2H2, and Xe–C2H2 weakly bound complexes: Information from molecular beam scattering, pressure broadening coefficients … D Cappelletti, M Bartolomei, E Carmona-Novillo, F Pirani, G Blanquet, ...
The Journal of chemical physics 126 (6), 2007
27 2007 Quantum dynamics of clusters on experimental potential energy surfaces: Triplet and quintet O2 ‐O2 surfaces and dimers of para ‐N2 with ortho ‐ and para ‐N2 and with O … E Carmona‐Novillo, F Pirani, V Aquilanti
International journal of quantum chemistry 99 (5), 616-627, 2004
22 2004 Ab initio rovibrational structure of the lowest singlet state of O2-O2 E Carmona-Novillo, M Bartolomei, MI Hernández, J Campos-Martínez, ...
The Journal of Chemical Physics 137 (11), 2012
17 2012 