Publications

PUBLICACIONES / Publications

  • Lithium ions solvated in helium. M. Rastogi, C. Leidlmair, L. An der Lan, J. Ortiz de Zárate, R. Pérez de Tudela, M. Bartolomei, M. I. Hernández, J. Campos-Martínez, T. González-Lezana, J. Hernández-Rojas, J. Bretón, P. Scheier and M. Gatchell. Phys. Chem. Chem. Phys. 20 , 25569-25576 (2018).
    DOI:10.1039/C8CP04522D.logo-digital-csic
  • Noncovalent interactions between cisplatin and graphene prototypes. M. R. Cuevas-Flores, M. A. Garcia-Revilla, M. Bartolomei. J Computational Chem. 39 , 71-80 (2018).
    DOI:10.1002/jcc.24920.logo-digital-csic
  • Modeling Coronene Nanostructures: Analytical Potential, Stable Configurations and Ab Initio Energies. M. Bartolomei, F. Pirani, J.M.C. Marques. J. Phys. Chem. C. 121 , 14330-14338 (2017).
    DOI:10.1021/acs.jpcc.7b03691.logo-digital-csic
  • A global optimization perspective on molecular clusters.Marques, J.M.C.; Pereira, F.B.; Llanio-Trujillo, J.L.; Abreu, P.E.; Albertí, M.; Aguilar, A.; Pirani, F.; Bartolomei, M. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 375 , 20160198 (2017).
    DOI:10.1098/rsta.2016.0198.logo-digital-csic
  • Adsorption of molecular hydrogen on coronene with a new potential energy surface. M. Bartolomei, R. Pérez de Tudela, K. Arteaga, T. González-Lezana, M. I. Hernández, J. Campos-Martínez, P. Villarreal, J. Hernández-Rojas, J. Bretón, F. Pirani. Phys. Chem. Chem. Phys. 19 , 26358-26368 (2017).
    DOI:10.1039/C7CP03819D.logo-digital-csic
  • Wave Packet Calculations of the Quantum Transport of Atoms Through Nanoporous Membranes. A. Gijón, J. Campos-Martínez, M. I. Hernández. J. Phys. Chem. C 121, 19751-19757 (2017).
    DOI:10.1021/acs.jpcc.7b04298. logo-digital-csic
  • Comparative investigation of pure and mixed rare gas atoms on coronene molecules. R. Rodríguez-Cantano, M. Bartolomei, M. I. Hernández, J. Campos-Martínez, T. González-Lezana, P. Villarreal, R. Pérez de Tudela, F. Pirani, J. Hernández-Rojas, J. Bretón. J. Chem. Phys. (146), 034302 (2017).
    DOI:10.1063/1.4973890.logo-digital-csic
  • A Novel Nanoporous Graphite Based on Graphynes: First-Principles Structure and Carbon Dioxide Preferential Physisorption. M Bartolomei, G Giorgi. ACS Applied Materials & Interfaces 8 (41), 27996-28003 (2016).
    DOI:10.1021/acsami.6b08743.logo-digital-csic
  • Energy transfer dynamics and kinetics of elementary processes (promoted) by gas‐phase CO2‐N2 collisions: Selectivity control by the anisotropy of the interaction. A Lombardi, F Pirani, A Laganà, M Bartolomei. Journal of computational chemistry 37 (16), 1463-1475 (2016).
    DOI:10.1002/jcc.24359.logo-digital-csic
  • Examination of the Feynman–Hibbs Approach in the Study of NeN-Coronene Clusters at Low Temperatures. R. Rodríguez-Cantano, R. Pérez de Tudela, M. Bartolomei, M. I. Hernández, J. Campos-Martínez, T. González-Lezana, P. Villarreal, J. Hernández-Rojas, and J. Bretón. J. Phy. Chemistry A, 120, 5370–5379 (2016).
    DOI: 10.1021/acs.jpca.6b01926.
  • Efficiency of Collisional O2 + N2 Vibrational Energy Exchange . E. Garcia, A. Kurnosov, A. Laganà, F. Pirani, M. Bartolomei, and M. Cacciatore, J. Phy. Chemistry B, 120, 1476 (2016).
    DOI: 10.1021/acs.jpcb.5b06423.
  • Enhanced Flexibility of the O2 + N2. Interaction and Its Effect on Collisional Vibrational Energy Exchange . E. Garcia, A. Laganà, F. Pirani, M. Bartolomei, M. Cacciatore A. Kurnosov, J. Phy. Chemistry A, 120, 5208 (2016).
    DOI: 10.1021/acs.jpca.6b00962.
  • Transferability and accuracy by combining dispersionless density functional and incremental post-Hartree-Fock theories: Noble gases adsorption on coronene/graphene/graphite surfaces. Lara Castells, María Pilar de; Bartolomei, Massimiliano; Mitrushchenkov, Alexander O.; Stoll, Hermann. Journal of Chemical Physics 143: 194701-1- 194701-14 (2015).
    DOI: 10.1063/1.4935511.
  • Low-energy structures of benzene clusters with a novel accurate potential surface. Bartolomei, Massimiliano; Pirani, Fernando; Marques, J.M.C. Journal of Computational Chemistry, 36: 2291–2301 (2015).
    DOI:10.1002/jcc.24201.
  • First principles investigation of hydrogen physical adsorption on graphynes’ layers. Bartolomei, Massimiliano; Carmona-Novillo, Estela; Giorgi, Giacomo. Carbon 95: 1076-1081 (2015).
    DOI: 10.1016/j.carbon.2015.08.118.
  • Transmission of Helium Isotopes through Graphdiyne Pores: Tunneling versus Zero Point Energy Effects. Hernández, Marta I.; Bartolomei, Massimiliano; Campos-Martínez. Journal of Physical Chemistry A 119 (43), 10743–10749 (2015).
    DOI: 10.1021/acs.jpca.5b08485.
  • Coronene molecules in helium clusters: Quantum and classical studies of energies and configurations. Rodríguez Cantano, Rocío; Pérez de Tudela, Ricardo; Bartolomei, Massimiliano; Hernández, Marta I.; Campos-Martínez, José; González Lezana, Tomás; Villarreal, Pablo; Hernández-Rojas, Javier; Bretón, José. Journal of Chemical Physics 143 (22): 224306 (2015).
    DOI: 10.1063/1.4936414.
  • Broadening of H2O Rotational Lines by Collisions with He Atoms at Low Temperature. M. I. Hernández,J. M. Fernández,G. Tejeda,E. Moreno, S. Montero.The Astrophysical Journal (ApJ) 808, 175 (2015).
    DOI: 10.1088/0004-637X/808/2/175 .
  • Laboratory study of rate coefficients for H2O:He inelastic collisions between 20 and 120 K. G. Tejeda, E. Carmona-Novillo, E. Moreno, J. M. Fernández, M. I. Hernández, S. Montero, AstrophysicalJournal Supplement Series, 216, 3 (2015).
    DOI: 10.1088/0067-0049/216/1/3.
  • Graphdiyne Pores: “Ad Hoc” Openings for Helium Separation Applications. M. Bartolomei , E. Carmona-Novillo , M. I. Hernández , J. Campos-Martínez,F. Pirani, G. Giorgi. J. Phys. Chem. C, 118 (2014) 29966-29972.
    DOI: 10.1021/jp510124e.
  • Global ab initio Potential Energy Surface for the O2(3g) + N2(1∑g+) Interaction. Applications to the Collisional, Spectroscopic, and Thermodynamic Properties of the Complex. M. Bartolomei , E. Carmona-Novillo , M. I. Hernández , J. Campos-Martínez,R. Moszynski. J. Phys. Chem. A, 118 (2014) 6584–6594.
    DOI: 10.1021/jp503182h.
  • The effect of the intermolecular potential formulation on the state-selected energy exchange rate coefficients in N2-N2 collisions. Kurnosov, A., Cacciatore, M., Laganà, A., Bartolomei, M., Garcia, E. Journal of Computational Chemistry, 35 (2014) 722-736.
    DOI: 10.1002/jcc.23545.
  • Penetration barrier of water through graphynes’ pores: First-principles predictions and force field optimization. Bartolomei, M., Carmona-Novillo, E., Hernández, M.I., Giorgi, G., Yamashita, K. Journal of Physical Chemistry Letters, 5 (2014) 751-755.
    DOI: 10.1021/jz4026563.
  • Can density functional theory methods be used to simulate the ε phase of solid oxygen?. Bartolomei, M., Pérez-Ríos, J., Carmona-Novillo, E., Campos-Martínez, J., Hernández-Lamoneda, R. Chemical Physics Letters, 592, (2014) 170-174.
    DOI: 10.1016/j.cplett.2013.12.015.
  • ERRATUM. Molecular oxygen tetramer (O2)4 : Intermolecular interactions and implications for the ε solid phase [Phys. Rev. B 84, 092105 (2011)]. Massimiliano Bartolomei, Estela Carmona-Novillo, Marta I. Hernández, Jesús Pérez-Ríos, José Campos-Martínez, and Ramón Hernández-Lamoneda. PHYSICAL REVIEW B 87, 179906(E) (2013).
    DOI: 10.1103/PhysRevB.87.17990.
  • Global Potentials for the Interaction Between Rare Gases and Graphene-based Surfaces: An Atom-bond Pairwise Additive Representation. M. Bartolomei, E. Carmona-Novillo, M. I. Hernández, J. Campos-Martínez, F. Pirani. J. Phys. Chem. C, (2013), 117, 10512−10522.
    DOI: 10.1021/jp401635t.
  • Chemical interactions and spin structure in (O2)4: implications for the ε -O2 phase. M. A. García-Revilla, E. Francisco, A. Martín Pendás, J. M. Recio, M. Bartolomei, M. I. Hernández, J. Campos-Martínez, E. Carmona-Novillo, R. Hernández-Lamoneda. (2013), Journal of Chemical Theory and Computation, 9, 2179-2188.
    DOI: 10.1021/ct301070f .
  • Toward a Molecular Ion Qubit. J. Mur-Petit, J. Pérez-Ríos, J. Campos-Martínez, M. I. Hernández, S. Willitsch, J. J. García-Ripoll, en “Arquithecture and Design of Molecule Logic Gates and Atom Circuits”, Springer-Verlag GmbH, 2013, 267-278, 978-3-642-33136-7.
    DOI: 10.1007/978-3-642-33137-4_20.
  • “Interactions and collision dynamics in O2+O2“, J. Campos-Martínez, M. Bartolomei, E. Carmona-Novillo, Marta I. Hernández, R. Hernández-Lamoneda, F. Dayou, en “Progress in Theoretical Chemistry and Physics”, Vol. 18, pags. 387-401 (2008). “Frontiers in Quantum Systems in Chemistry and Physics”, Wilson S. Grout P. J., Maruanni J., Delgado-Barrio G., Piecuch P. Eds.) Springer, Netherlands, ISBN: 978-1-4020-8706-6.
  • “Electronic energy transfer in O2(v) + O2 collisions”, F. Dayou, M. I. Hernández, J. Campos-Martínez, R. Hernández-Lamoneda, en “Beyond standard quantum chemistry: Applications from gas to condensed phases”, R. Hernández-Lamoneda (editor), (Transworld Research Network, Kerala, India, ISBN 978-81-7895-293-2, pags. 47-64, (2007).
  • “The intermolecular potential energy surface of the O2 + O2 dimer”, R. Hernández-Lamoneda, M. Bartolomei, E. Carmona-Novillo,M. I. Hernández, J. Campos-Martínez, F. Dayou, en “Beyond standard quantum chemistry: Applications from gas to condensed phases”, R. Hernández-Lamoneda (editor), (Transworld Research Network, Kerala, India, ISBN 978-81-7895-293-2), pags. 19-45 (2007).
  • “Molecular physics in clusters and at the gas/surface interfase”, M. P. de Lara-Castells, P. Villarreal, M. I. Hernández, A. O. Mitruschenkov, en “Molecular physics in clusters and at the gas/surface interfase”, en “Science and Supercomputing in Europe”; P. Alberigo, G. Erbacci, and F. Garofalo. ISBN 978-88-86037-21-1, pg. 915, (2007).
  • Key role of spin-orbit effects in the relaxation of CO2(010) by thermal collisions with O(3Pj), De Lara-Castells, M.P., Hernández, M.I., Delgado-Barrio, G., Villarreal, P., López-Puertas, M., (2007), Molecular Physics, 105 (9) , pp. 1171-1181.