Publicaciones

PUBLICACIONES / Publications

  • Reconciling experimental and theoretical vibrational deactivation in low-energy O+Ncollisions. Q. Hong, M. Bartolomei, F. Esposito, C. Coletti, Q. Sun, F. Pirani. Phys. Chem. Chem Phys. 23 , 15475-15479 (2021).
    DOI: 10.1039/D1CP01976G .logo-digital-csic
  • On the Relationship between Hydrogen Bond Strength and the Formation Energy in Resonance-Assisted Hydrogen Bonds. José Manuel Guevara-Vela, Miguel Gallegos, Mónica A. Valentín-Rodríguez, Aurora Costales, Tomás Rocha-Rinza, Angel Martín Pendás. Molecules 26 , 4196 (2021).
    DOI: 10.3390/molecules26144196 .logo-digital-csic
  • Isotopic separation of helium through graphyne membranes: a ring polymer molecular dynamics study. Somnath Bhowmick, Marta I. Hernández, José Campos Martínez, Yuri V. Suleimanov. Phys. Chem. Chem Phys. 23 , 18547-18557 (2021).
    DOI: 10.1039/D1CP02121D .logo-digital-csic
  • Ca+ Ions Solvated in Helium Clusters. Massimiliano Bartolomei, Paul Martini, Ricardo Pérez de Tudela,
    Tomás González-Lezana, Marta I. Hernández, José Campos Martínez, Javier Hernández Rojas, José Bretón, Paul Scheier. Molecules 26 , 3642 (2021).
    DOI: 10.3390/molecules26123642 .logo-digital-csic
  • Growth of rare gases on coronene. Esther Garcı́a-Arroyo, Marta I. Hernández, Tomás González-Lezana, José Campos-Martı́nez, Javier Hernández Rojas, José Bretón. Theo. Chem. Accounts 140 , 79 (2021).
    DOI: 10.1007/s00214-021-02782-5 .logo-digital-csic
  • Rate coefficients for H2:H2 inelastic collisions in the ground vibrational state from 10 to 1000 K. M. I. Hernández, G. Tejeda, J. M. Fernández, S. Montero. Astronomy & Astrophyiscs, 647 , A155 (2021).
    DOI: 10.1051/0004-6361/202039790 .logo-digital-csic
  • Rare gas-naphthalene interaction: intermolecular potentials and cluster’s structures. Massimiliano Bartolomei, Marta I. Hernández, José Campos-Martínez, Esther García-Arroyo, Javier Hernández-Rojas, Fernando Pirani, Kilian Arteaga-Gutiérrez. Chem. Phys. Letts., 773 , 138565 (2021).
    DOI: 10.1016/j.cplett.2021.138565 .logo-digital-csic
  • An unrestricted approach for the accurate calculation of the intermolecular potential of  (O2 )4 : implications for the solid epsilon phase. Mónica Valentín-Rodríguez, Massimiliano Bartolomei, Marta I. Hernández, José Campos-Martínez, Ramón Hernández-Lamoneda. J. Chem. Phys., 154 , 104307 (2021).
    DOI:10.1063/5.0038926 .logo-digital-csic
  • Permeation of chemisorbed hydrogen through graphene: a flipping mechanism elucidated. Massimiliano Bartolomei, Marta I. Hernández, José Campos-Martínez, Ramón Hernández-Lamoneda, G. Giorgi. Carbon, 178, 718-727 (2021).
    DOI:10.1016/j.carbon.2021.02.056 .logo-digital-csic
  • Energy exchange rate coefficients from vibrational inelastic O2( 3Σg ) + O2( 3Σg ) collisions on a new spin-averaged potential energy surface. Qizhen Hong,Quanhua Sun, Fernando Pirani, Mónica A. Valentín-Rodríguez, Ramón Hernández-Lamoneda, Cecilia Coletti, M.I. Hernández, Massimiliano Bartolomei. J. Chem. Phys., 154, 06430473 (2021).
    DOI: 10.1063/5.0041244 .logo-digital-csic
  • Helium Isotopes Quantum Sieveing through Graphtriyne Membranes. M.I. Hernández, Massimiliano Bartolomei, José Campos-Martínez. Nanomaterials, 11 , 73 (2021).
    DOI: 10.3390/nano11010073 .logo-digital-csic
  • Aggregation of coronene: the effect of carboxyl and amine functional groups. C. F. O. Correia, J. M. C. Marques, M. Bartolomei, F. Pirani, E. Maçôas, J. M. G. Martinho. Phys. Chem. Chem. Phys., 23 , 1500 (2020).
    DOI: 10.1039/D0CP05447J .logo-digital-csic
  • Solvation of ions in Helium. Tomás González-Lezana, Olof Echt, Michael Gatchell, Massimiliano Bartolomei, José Campos-Martínez and Paul Scheier. International Rev. Phys. Chem., 39 , 465-516 (2020).
    DOI: 10.1080/0144235X.2020.1794585 .logo-digital-csic
  • Interaction and Reactivity of Cisplatin Physisorbed on Graphene Oxide Nano-Prototypes. MR. Cuevas-Flores, M. Bartolomei, M.A. García-Revilla, C. Coletti. Nanomaterials, 10 , 1074 (2020).
    DOI:10.3390/nano10061074.logo-digital-csic
  • Inelastic rate coefficients based on an improved potential energy surface for N2 + N2 collisions in a wide temperature range. Q. Hong, Q. Sun, M. Bartolomei, F. Pirani, C. Coletti. Phys. Chem. Chem. Phys., 22 , 9375 (2020).
    DOI: 10.1039/D0CP00364F.logo-digital-csic
  • An unrestricted approach for the accurate calculation of the interaction potentials of open-shell monomers: The case of O2–O2. Mónica A. Valentín-Rodríguez, Massimiliano Bartolomei, M.I. Hernández, J. Campos-Martínez, R. Hernández-Lamoneda. J. Chem. Phys. 152 , 184304 (2020).
    DOI:10.1063/5.0005171.logo-digital-csic
  • Inelastic Collisions of O2 with He at Low Temperatures. F. Gámez, J. M. Fernández, E. Moreno, G. Tejeda, M.I. Hernández, S. Montero. J. Phys. Chem. A, 123 , 8496-8505 (2019).
    DOI:10.1021/acs.jpca.9b06165.logo-digital-csic
  • Complexes of Alkali Metal Cations and Molecular Hydrogen: Potential Energy Surfaces and Bound States. M. Bartolomei, T. González-Lezana, J. Campos-Martínez, M. I. Hernández, F. Pirani. J. Phys. Chem. A, 123 , 8397-8405 (2019).
    DOI:10.1021/acs.jpca.9b05937.logo-digital-csic
  • Snowball formation for Cs+ solvation in molecular hydrogen and deuterium. J. Ortiz de Zárate, M. Bartolomei, T. González-Lezana, J. Campos-Martínez, M. I. Hernández, R. Pérez de Tudela, J. Hernández-Rojas, J. Bretón, F. Pirani, L. Kranabetter, P. Martini, M. Kuhn, F. Laimer and P. Scheier.
    Phys. Chem. Chem. Phys. 21 , 15662 (2019).
    DOI:10.1039/C9CP02017A.logo-digital-csic
  • Full Dimensional Potential Energy Function and Calculation of State-Specific Properties of the CO+N2 Inelastic Processes Within an Open Molecular Science Cloud Perspective. A. Lombardi, F. Pirani, M. Bartolomei, C. Coletti, A. Laganà. Frontiers in Chemistry, 7 , 309 (2019).
    DOI:10.3389/fchem.2019.00309.logo-digital-csic
  • Aggregation enhancement of coronene molecules by seeding with alkali-metal ions. M. Bartolomei, F. Pirani, J. M. C. Marques. Phys. Chem. Chem. Phys., 21 , 16005 (2019).
    DOI:10.1039/C9CP02658D.logo-digital-csic
  • A combined experimental and theoretical investigation of Cs+ions solvated in HeN clusters. R. Pérez de Tudela, P. Martini, M. Goulart, P. Scheier, F. Pirani, J. Hernández-Rojas, J. Bretón, J. Ortiz de Zárate, M. Bartolomei, T. González-Lezana, M. I. Hernández, J. Campos-Martínez, P. Villarreal. J. Chem. Phys. 150, 154304 (2019).
    DOI:10.1063/1.5092566 .logo-digital-csic
  • Graphene multi-protonation: A cooperative mechanism for proton permeation. M. Bartolomei, M. I. Hernández, J. Campos-Martínez, R. Hernández-Lamoneda. Carbon. 144, 724-730 (2019).
    DOI:10.1016/j.carbon.2018.12.086.logo-digital-csic
  • 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
  • Nanostructure Selectivity for Molecular Adsorption and Separation: The Case of Graphyne Layers. Apriliyanto, Y.B.; Faginas Lago, N.; Lombardi, A.; Evangelisti, S.; Bartolomei, M.Leininger, T.Pirani, F. J. Phys. Chem. C. Phys. 122 , 16195 (2018).
    DOI: 10.1021/acs.jpcc.8b04960.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).