Publications List - CONFINED MOLECULAR SYSTEMS

Publications Listcosyes2024-07-31T21:37:28+02:00

AbinitSim Unit

Un updated list of publications can be found at: http://orcid.org/0000-0001-8697-5770

AbinitSim Unit: Ab-Initio Simulations of Confined Molecular Systems

82. P. López-Caballero, A. W. Hauser*, and M. P. de Lara-Castells*,, «Exploring the catalytic properties of unsupprted and TiO₂-supported Cu₅ clusters: CO₂ decomposition to CO and CO₂ photoactivation». Journal of Physical Chemistry C (2019). submitted.

81. M. Schnedlitz, R. Fernández-Perea, D. Knez, M. Lasserus, A. Schiffmann, F. Hofer, A. W. Hauser*, M. P. de Lara-Castells*, and W. E. Ernst*, «Effects of core location on the structural stability of Ni-Au core shell nanoparticles». Journal of Physical Chemistry C (2019). submitted.

80. M. P. de Lara-Castells*, A. W. Hauser*, J. M. Ramallo-López, D. Buceta*, L. G. Giovanetti, M. A. López-Quintela, and F. G. Requejo, «Increasing the optical response of TiO₂ and extending it into the visible region through surface activation with highly stable Cu₅ clusters». Journal of Materials Chemistry A 7 (2019) 7489-7450. DOI: 10.1039/C9TA00994A

79. C. Puzzarini*, M. P. de Lara-Castells*, and M. J. Ramos*, «Challenges in spectroscopy: accuracy versus interpretation from isolated molecules to condensed phases». Physical Chemistry Chemical Physics 21 (2019) 3395-3396. Editorial. DOI: 10.1039/C9CP90025J

78. M. P. de Lara-Castells* and A. O. Mitrushchenkov*, «Spectroscopy of a rotating hydrogen molecule in carbon nanotubes», Physical Chemistry Chemical Physics 21 (2019) 3423-3430.DOI: 10.1039/C8CP04109A

77. M. P. de Lara-Castells* and A. O. Mitrushchenkov*, «Ab-initio modelling of molecular hydrogen rotation in the outside of carbon nanotubes», Molecular Physics (2019). https://doi.org/10.1080/00268976.2018.1555340

76. T. Vazhappilly, M. P. de Lara-Castells, and D. Micha*, «Model studies of the structure and optical properties of the TiO₂(110) surface with an adsorbed Ag atom «, Molecular Physics (2019). https://doi.org/10.1080/00268976.2018.1533651

75. M. Liao, R. Grenier, Q.-D. To, M. P. de Lara-Castells*, and C. Leonard*. «Helium and Argon Interactions with Gold Surfaces: Ab Initio-Assisted Determination of the He–Au Pairwise Potential and Its Application to Accommodation Coefficient Determination». Journal of Physical Chemistry C 122 (2018) 14606-14614. DOI:https://doi.org/10.1021/acs.jpcc.8b03555

74. M. P. de Lara-Castells*, C. Cabrillo, D. Micha, A. O. Mitrushchenkov, and T. Vazhappilly, «Ab initio design of light absorption through silver atomic clusters decoration of TiO₂«, Physical Chemistry Chemical Physics 20 (2018) 19110-19119. DOI: 10.1039/C8CP02853B

73. R. Fernández-Perea, Luis F. Gómez, C. Cabrillo, M. Pi, A. O. Mitrushchenkov, A. F. Vilesov*, and M. P. de Lara-Castells*, «Helium Droplet-Mediated Deposition and Aggregation of Nanoscale Silver Particles on Carbon Surfaces». Journal of Physical Chemistry C 121 (2017) 22248-22257. DOI: http://doi.org/10.1021/acs.jpcc.7b08109

72. M. P. de Lara-Castells*, A. W. Hauser*, and A.O. Mitrushchenkov, «Quantum Confinement of Molecular Deuterium Clusters in Carbon Nanotubes: Ab-Initio Evidence of Hexagonal Close Packing». Physical Chemistry Chemical Physics (2017). DOI: http://doi.org/10.1039/C7CP05869A

71. M. P. de Lara-Castells*, A. W. Hauser*, and A. O. Mitrushchenkov, «Ab-Initio Confirmation of a Harpoon-Type Electron Transfer in a Helium Droplet». Journal of Physical Chemistry Letters 8 (2017) 4284-4288. DOI: https://doi.org/10.1021/acs.jpclett.7b01910

70. A W. Hauser, A. O. Mitrsuchenkov and M. P. de Lara-Castells*, «Quantum Helium and Molecular Nitrogen Clusters in Carbon Nanotubes: an Ab Initio Nuclear Wave Function-Based Approach». Journal of Physical Chemistry C 121 (2017) 3807. DOI: http://doi.org/10.1021/acs.jpcc.6b12959

69. A. W. Hauser* and M. P. de Lara-Castells*, «Spatial quenching of a molecular charge-transfer process in a quantum fluid: the Cs_x–C₆₀ reaction in superfluid helium nanodroplets». Physical Chemistry Chemical Physics 19 (2017) 1342-1351. DOI: https//doi.org/10.1039/C6CP06858H

68. A.W. Hauser* and M. P. de Lara-Castells*, «Carbon Nanotubes Immmersed in Superfluid Helium: The Impact of Quantum Confinement on Wetting and Capillary Action», J. Phys. Chem. Lett. 7 (2016) 4929-4935. DOI: https://doi.org/10.1021/acs.jpclett.6b02414

67. A. A. Tamijani, A. Salam, and M. P. de Lara-Castells*. «Adsorption of Noble-Gas Atoms on the TiO₂(110) Surface: An Ab Initio-Assisted Study with van der Waals-Corrected DFT», Journal of Physical Chemistry C 120 (2016) 18126. DOI: http://dx.doi.org/10.1021/acs.jpcc.6b05949

66. M. P. de Lara-Castells*, R. Fernández-Perea, F. Madzharova and E. Voloshina, «Post-Hartree-Fock studies of the He/Mg(0001) interaction: Anti-corrugation, screening, and pairwise additivity». The Journal of Chemical Physics 144 (2016) 244707. DOI: http://dx.doi.org/10.1063/1.4954772

65. M. P. de Lara-Castells*, M. Bartolomei, A. O. Mitrushchenkov, and H. Stoll. «Transferability and accuracy by combining dispersionless density functional and incremental post-Hartree-Fock theories: noble gases adsorption on coronene/graphene/graphite surfaces». The Journal of Chemical Physics 143 (2015) 194701. DOI: http://scitation.aip.org/content/aip/journal/jcp/143/19/10.1063/1.4935511

64. M. P. de Lara-Castells* and A. O. Mitrushchenkov*. «Nuclear Bound States of Molecular Hydrogen Physisorbed on Graphene: An Effective Two-Dimensional Model». Journal of Physical Chemistry A 119 (2015) 11022. DOI: http://dx.doi.org/10.1021/acs.jpca.5b09208

63. R. Grenier, Q.-D. To, M. P. de Lara-Castells, and C. Leonard*. «Argon Interaction with Gold Surfaces: Ab Initio-Assisted Determination of Pair Ar-Au Potentials for Molecular Dynamics Simulations». Journal of Physical Chemistry A 119 (2015) 6897. DOI: http://dx.doi.org/10.1021/acs.jpca.5b03542.

62. M. P. de Lara-Castells*, A. O. Mitruhchenkov, and H. Stoll, «Combining density functional and incremental post-Hartree-Fock approaches for van der Waals-dominated adsorbate-surface interactions». Special Topic Issue on «Advanced Electronic Structure Methods for Solids and Surfaces». Journal of Chemical Physics 143 (2015) 102804. DOI: http://dx.doi.org/10.1063/1.4919397

61. M. P. de Lara-Castells*, N. F. Aguirre, H. Stoll, and A. O. Mitrushchenkov, D. Mateo, M. Pi, «Unraveling the ⁴He-droplet mediated soft-landing from ab-initio-assisted and time-resolved density functional simulations». Journal of Chemical Physics (Communications) 142 (2015) 131101. DOI: dx.doi.org/10.1063/1.4916955

60. D. López-Durán, N. F. Aguirre, G. Delgado-Barrio, P. Villarreal, F. A. Gianturco, and M. P. de Lara-Castells. «Potential energy surface and bound states of the (X⁴Sigma) KRb-K complex». International Journal of Quantum Chemistry 115 (2015) 19-27, DOI: http://dx.doi.org/10.1002/qua.24759

59. M. P. de Lara-Castells*, N. F. Aguirre, P. Villarreal, G. Delgado-Barrio, and A. O. Mitrushchenkov. «A Full-Configuration-Interaction Nuclear Orbital approach and aplication to small doped He clusters». American Institute of Physics Conference Proceedings 1642 (2015) 69. ICCMSE 2010 Lectures.http://dx.doi.org/10.1063/1.4906632

58. M. P. de Lara-Castells*, H. Stoll, B. Civalleri, M. Causà, E. Voloshina, A. O. Mitrushchenkov, and M. Pi. «A Combined Periodic Density Functional and Incremental Wave-Function-based Approach for the Time-Resolved Dynamics of ^₄He Nanodroplets on Surfaces: ⁴He/Graphene». Journal of Chemical Physics (Communications) 141 (2014) 151102.

57. M. P. de Lara-Castells*, H. Stoll, and A. O. Mitrushchenkov. «Assessing the performance of dispersionless and dispersion-accounting methods: Helium interaction with cluster models of the TiO₂(110) surface». Journal of Physical Chemistry A 118 (2014) 6367-6384 . DOI: http://dx.doi.org/10.1021/jp412765t

56. N. F. Aguirre, P. Vilarreal, G. Delgado-Barrio, A. O. Mitrushchenkov, and M. P. de Lara-Castells*. «Solvent states and spectroscopy of doped helium clusters as a quantum-chemistry-like problem». Physical Chemistry Chemical Physics 15 (2013) 10126-10140. DOI: http://dx.doi.org/10.1039/c3cp50282a

55. N. F. Aguirre, P. Villarreal, G. Delgado-Barrio, A. O. Mitrushchenkov, and M. P. de Lara-Castells*, «Unravelling Coriolis temperature-depdendent effects on doped helium clusters: Vib-rotational Raman spectra of 3,4He4-Cl2(X)». Chemical Physics Letters 555 (2013) 12. DOI: 10.1016/j.cplett.2012.10.048

54. N. F. Aguirre, P. Villarreal, G. Delgado-Barrio, E. Posada, A. Reyes, M. Biczysko, A. O. Mitrushchenkov, and M. P. de Lara-Castells*. «Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems». The Journal of Chemical Physics 138 (2013) 184113 (1-14). DOI: http://dx.doi.org/10.1063/1.4803546

53. N. F. Aguirre, D. Mateo, A. O. Mitrushchenkov, M. Pi, and M. P. de Lara-Castells*. «Helium mediated deposition: Modeling the TiO₂(110)-(1×1) interaction potential and application to the collision of a helium droplet from density functional calculations. The Journal of Chemical Physics 136 (2012) 124703 (1-14). DOI: http://dx.doi.org/10.1063/1.4803546. Virtual Journal of Nanoscale Science and Technology 25 num. 15 (2012).

52. M. P. de Lara-Castells* and A. O. Mitrushchenkov. «Collective Bosonic Excitations in Doped para-H₂Clusters through the Full-Configuration-Interaction Nuclear Orbital approach». Journal of Physical Chemistry Letters 2 (2011) 2145-2151. DOI: http://dx.doi.org/10.1021/jz200801r

51. M. P. de Lara-Castells*, N. F. Aguirre, and A. O. Mitrushchenkov. «Physisorption of Helium on a TiO₂(110) Surface: Periodic and Finite Cluster approaches». Chemical Physics 399 (2012) 272-280. DOI: http://dx.doi.org/ 10.1016/j.chemphys.2011.07.013

50. M. P. de Lara-Castells* and A. O. Mitrushchenkov. «A Finite Cluster approach to an extended transition metal oxide: a wave-function-based study». Journal of Physical Chemistry C 115 (2011) 17540-17557. DOI: http://dx.doi.org/10.1021/jp203654m

49. D. López-Durán*, R. Pérez de Tudela, R. Rodríguez-Cantano, T. González-Lezana, M. P. de Lara-Castells, G. Delgado-Barrio, and P. Villarreal. «Diffusion Monte Carlo description of Cs₂(³Sigma_u)-(⁴He)_N cluster: an example of weak dopant-helium interaction». Physica Scripta 84 (2011) 028107 (1-8). DOI: http://dx.doi.org/10.1088/0031-8949/84/02/028107

48. M. P. de Lara-Castells*, N. F. Aguirre, P. Villarreal, G. Delgado-Barrio, and A. O. Mitrushchenkov. «Quantum solvent states and ro-vibrational spectra of small doped ³He clusters through the Full-Configuration-Interaction Nuclear Orbital approach: the (³He)_N-Cl₂(X) case (N < 5)». The Journal of Chemical Physics 132 (2010) 194313. DOI: http://dx.doi.org/10.1063/1.342599

47. R. Pérez de Tudela, D. López-Durán, M. P. de Lara-Castells, R. Prosmiti, O. Roncero, G. Delgado-Barrio, J. Jellinek, and P. Villarreal*. «A Quantum Chemistry approach to energies, structures, and spectroscopy of doped Helium clusters». American Institute of Physics Conference Proceedings 1504 (2012) 240-253. DOI: http://dx.doi.org/10.1063/1.4771719

46. M. P. de Lara-Castells*, P. Villarreal, G. Delgado-Barrio, and A. O. Mitrushchenkov. «Microscopic description of small doped ³He clusters through the Full-Configuration-Interaction Nuclear Orbital approach: the (³He)_N-Br₂(X) case revisited». International Journal of Quantum Chemistry 111 (2011) 406. DOI Link

45. M. P. de Lara-Castells*, A. O. Mitrushchenkov, G. Delgado-Barrio, and P. Villarreal. «An optimized Full-Configuration-interaction nuclear orbital approach to a «hard-core» interaction problem: Application to (He₃)_N-Cl₂(B) clusters (N < 5)». The Journal of Chemical Physics 131 (2009) 194101. DOI: http://dx.doi.org/10.1063/1.3263016

44. M. P. de Lara-Castells*, A. O. Mitrushchenkov, G. Delgado-Barrio, and P. Villarreal. «Using a Jacobi-Davidson «Nuclear Orbital» method for small doped ³He clusters». Few Body Systems 45 (2009) 233-236. DOI: http://dx.doi.org/10.1007/s00601-009-0035-6

43. A. R. Lagunas, T. Klüner, T. M. Bernhardt et al., Molecular Photoreactivity on Metal-Oxide Surfaces from First-Principles: Conference Proceedings. ISBN: 978-84-9886-881-4. Eds. M. P. de Lara-Castells*, N. F. Aguirre, D. López-Durán, José Ortega-Mateo, A. O. Mitrushchenkov. http://digital.csic.es/handle/10261/23106

42. O. Roncero*, M. P. de Lara-Castells, P. Villarreal, F. Flores, J. Oretga, M. Paniagua, and A. Aguado. «An inversion technique for the calculation of embedding potentials». The Journal of Chemical Physics 129 (2008) 184104 (1-12). DOI: http://dx.doi.org/10.1063/1.3007987

41. O. Roncero, M. P. de Lara-Castells, G. Delgado-Barrio, P. Villarreal*, T. Stoecklin, A. Voronin, and J. C. Rayez. «Exact, Born-Oppenheimer, and Quantum-Chemistry-like calculations in helium clusters doped with light molecules: the He₂N₂(X) system. The Journal of Chemical Physics 128 (2008) 164313 (1-9). DOI: http://dx.doi.org/10.1063/1.2900560

40. M. P. de Lara-Castells, R. Prosmiti, D. López-Durán, G. Delgado-Barrio, P. Villarreal*, F. A. Gianturco, and J. Jellinek. «Doped Helium Clusters analyzed through Quantum Chemistry methods». International Journal of Quantum Chemistry 107 (2007) 2902-2921. DOI: http://dx.doi.org/10.1002/qua.21446

39. P. Villarreal*, M. P. de Lara-Castells, R. Prosmiti, G. Delgado-Barrio, D. López-Durán, F. A. Gianturco, and J. Jellinek. «Spectral simulations of polar diatomic molecules inmersed in helium clusters: The He₂Br₂(X) example». Physical Scripta, 76 (2007) C96-C103. DOI: http://dx.doi.org/10.1088/0031-8949/76/3/N15

38. O. Roncero, R. Pérez de Tudela, M. P. de Lara-Castells, R. Prosmiti, G. Delgado-Barrio, and P. Villarreal*. «Exact and Quantum Chemistry-like calculations in Helium doped clusters: The He₂Br₂ example». International Journal of Quantum Chemistry 107 (2007) 2756-2762. DOI: http://dx.doi.org/10.1002/qua.21380

37. M. P. de Lara-Castells*, M. I. Hernández, G. Delgado-Barrio, P. Villarreal, and M. López-Puertas. «Key role of spin-orbit effects in the relaxation of CO₂(010) by thermal collisions with O(³P_j)». Molecular Physics 105 (2007) 1171-1181. DOI: http://dx.doi.org/10.1080/00268970701244809

36. M. P. de Lara-Castells*, G. Delgado-Barrio, P. Villarreal, A. O. Mitrushchenkov. «A full configuration interaction «nuclear orbital» approach to study doped ³He_N clusters (N < 5)». The Journal of Chemical Physics (communications) 125 (2006) 221101 (1-4). DOI: http://dx.doi.org/10.1063/1.2403846

35. M. P. de Lara-Castells, R. Prosmiti, D. López-Durán, G. Delgado-Barrio, and P. Villarreal*. «Polar Di-halogen molecules solvated in Bosonic Helium Clusters: The paradigm of ICl(X)». Physical Review A 74 (2006) 054611 (1-15). DOI: http://dx.doi.org/10.1103/PhysRevA.74.053201

34. M. P. de Lara-Castells*, P. Villarreal, M. I. Hernández, and A. O. Mitrushchenkov. Molecular Physics in Clusters and at gas/surface interfases. Science and Supercomputing in Europe (2007) 915-919.

33. G. Delgado-Barrio, D. López-Durán, A. Valdés, R. Prosmiti, M. P. de Lara-Castells, T. González-Lezana, and P. Villarreal. «Potential energy surfaces and dynamics of He_NBr₂ van der Waals complexes». Progress in Theoretical Chemistry and Physics, Springer (The Netherlands) 16 (2007) 193-202. PDF Link

32. M. P. de Lara-Castells*, Marta I. Hernández, G. Delgado-Barrio, P. Villarreal, and M. López-Puertas. «Vibrational quenching of CO₂(010) by collisions with O(³P) at thermal energies: A quantum-mechanical study. The Journal of Chemical Physics 124 (2006) 164302 (1-10). DOI: http://dx.doi.org/10.1063/1.2189860

31. G. Delgado-Barrio, A. Valdés, D. López-Durán, M. P. de Lara-Castells, R. Prosmiti, and P. Villarreal*. «Dynamics and Potential Energy Surfaces for small to medium size He_N-dihalogen clusters». AIP Conference Proceedings. Frontiers of Fundamental Physics 905 (2007) 48. DOI: http://dx.doi.org/10.1063/1.2736986

30. G. Delgado-Barrio, D. López-Durán, A. Valdés, R. Prosmiti, M. P. de Lara-Castells, T. González-Lezana, and P. Villarreal. «Structure and dynamics of van der Waals complexes: from triatomic to medium size clusters». Proceeding of XXIV ICPEAC, World Scientific, Photonic, Electronic and Atomic Collisions, 559-568. ISBN: 978-981-270-412-2. DOI: http://dx.doi.org/200610.1142/9789812772442_0073

29. M. P. de Lara-Castells*, D. López-Durán, G. Delgado-Barrio, P. Villarreal, C. Di Paola, F. A. Gianturco, and J. Jellinek. «Energies and density distributions of (⁴He)_N clusters doped with Br₂: a Hartree-like approach». Physical Review A 71 (2005) 033203 (1-10). DOI: http://dx.doi.org/10.1103/PhysRevA.71.033203

28. C. Di Paola, F. A. Gianturco, David L. Durán, M. P. de Lara-Castells, G. Delgado Barrio, P. Villarreal, and J. Jellinkek. «Br2(X) Microsolvation in Helium Clusters: Effect of the interaction on the quantum solvent density distributions». ChemPhysChem 6 (2005) 1348-1356. DOI: http://dx.doi.org/10.1002/cphc.200400530

27. M. P. de Lara-Castells*, A. O. Mitrushchenkov, O. Roncero, Jeffrey L. Krause. «Adsorption and non-adiabatic processes in the photodesorption of molecular oxygen from the reduced TiO₂(110) surface». Israel Journal of Chemistry 45 (2005) 59-76. DOI: http://dx.doi.org/10.1560/M5CA-Y86N-FL5L-WNQ7

26. D. López-Durán, M. P. de Lara-Castells, G. Delgado-Barrio, P. Villarreal, C. Di Paola, F. A. Gianturco, and J. Jellinek. «Role of Boson/Fermion Statistics on the Raman spectra of Br₂(X) in Helium Clusters». Physical Review Letters 93 (2004) 053401 (1-4). DOI: http://dx.doi.org/10.1103/PhysRevLett.93.053401

25. D. López-Durán, M. P. de Lara-Castells, G. Delgado-Barrio, P. Villarreal, C. Di Paola, F. A. Gianturco, and J. Jellinek. «Raman spectra of (He)_N-Br₂(X) clusters: The Role of boson/fermion statistics in a quantum solvent». The Journal of Chemical Physics 121 (2004) 2975-2984. DOI: http://dx.doi.org/10.1063/1.1769369

24. M. P. de Lara-Castells*, A. A. Buchachenko, G. Delgado-Barrio, and P. Villarreal. «The open-shell interaction of He with the ³Pi_u state of Br₂: An ab initio study and its comparison with a diatomics-in-molecule perturbation model». The Journal of Chemical Physics 120 (2004) 2182-2193. DOI: http://dx.doi.org/10.1063/1.1636716

23. M. I. Hernández, T. González-Lezana, A. A. Buchachenko, R. Prosmiti, M. P. de Lara-Castells, G. Delgado-Barrio, and P. Villarreal. «Photo-predissociation of the ⁴He⁷⁰Br2 complex: from semiempirical to ab initio potential energy surfaces». Recent Research Developments in Chemical Physics 4 (2003) 1-29. ISBN: 81-7895-095-2.

22. M. P. de Lara-Castells* and Jeffrey L. Krause. «Theoretical study of the UV-induced desorption of molecular oxygen from the reduced TiO₂(110) surface». The Journal of Chemical Physics 118 (2003) 5098-5105. DOI: http://dx.doi.org/10.1063/1.545093

21. M. P. de Lara-Castells* and Jeffrey L. Krause. «Theoretical study of the interaction of molecular oxygen with a reduced TiO₂ (110) surface». Chemical Physics Letters 354 (2002) 483-490. DOI: http://dx.doi.org/10.1016/S0009-2614(02)00179-3

20. M. P. de Lara-Castells*, R. V. Krems, A. A. Buchachenko, G. Delgado-Barrio, P. Villarreal. «Complete basis set extrapolation limit for electronic structure calculations: Energetic and non-energetic properties of HeBr and HeBr₂ van der Waals dimers». The Journal of Chemical Physics 115 (2001) 10438-10449. DOI: http://dx.doi.org/10.1063/1.1415078

19. M. P. de Lara-Castells* and Jeffrey L. Krause. «A periodic Hartree-Fock study of the adsorption of molecular oxygen on the TiO₂ (110) surface». The Journal of Chemical Physics 115 (2001) 4798-4810. DOI: http://dx.doi.org/10.1063/1.1394203

18. M. P. de Lara-Castells, A. Mitrushchenkov, P. Palmieri, F. Le Quére, C. Leonard, and P. Rosmus. «Spin-dependent and Coriolis interactions by an improved configuration interaction treatment: predissociation of excited fine-structure levels of OH/OD». Molecular Physics 98 (2000) 1713-1727.DOI: http://dx.doi.org/10.1080/00268970009483376

17. C. Léonard, F. Le Quére, P. Rosmus, C. Puzzarini, M. P. de Lara-Castells. «Selective vibrational excitations in the OX (X=F, Cl, Br, I) molecules». Physical Chemistry Chemical Physics 2 (2000) 1117-1122.DOI: http://dx.doi.org/10.1039/A908993D

16. A. A. Buchachenko, T. González-Lezana, M. I. Hernández, M. P. de Lara-Castells, G. Delgado-Barrio, and P. Villarreal. «Blue-shifts of the B <– excitation spectra of He⁷⁹Br₂using a DIM-based potential». Chemical Physics Letters 318 (2000) 578-584. DOI: http://dx.doi.org/10.1016/S0009-2614(99)01452-9

15. C. Puzzarini, M. P. de Lara-Castells, R. Tarroni, P. Palmieri, J. Domaison. «Accurate ab initio prediction of the rovibrational energy levels and equilibrium geometry of carbonyl selenide (OCSe)». Physical Chemistry Chemical Physics 1 (1999) 3955-3960. DOI: http://dx.doi.org/10.1039/A90547C

14. C. Valdemoro, M. P. de Lara-Castells, E. Pérez-Romero, L. M. Tel. «The first order contracted density equations: correlation effects». Advances in Quantum Chemistry 31 (1998) 37-52. DOI: http://dx.doi.org/10.1016/S0065-3276(08)60182-3

13. M. P. de Lara-Castells. Estructura electrónica y Dinámica Nuclear de Sistemas Moleculares. «Electronic Structure and Nuclear Dynamics of Molecular Systems». Ph. D. Universidad Autónoma de Madrid, (Madrid) 1998.

12. E. Buonomo, M. P. de Lara-Castells, and F. A. Gianturco. «On a possible mechanism for Ar₄⁺ fragmentation». Zeitschrift fur Physik D. Atoms, Molecules, and Clusters 41 (1997) 211-217.DOI: http://dx.doi.org/10.1007/s004600050313

11. C. Valdemoro, M. P. De Lara-Castells, R. Bochicchio, E. Pérez-Romero. «Relevant space within the Spin-adapted Reduced Hamiltonian theory II: Study of the Pi cloud in Benzene and Naphthalene». International Journal of Quantum Chemistry 65 (1997) 107-119. DOI Link.

10. C. Valdemoro, M. P. De Lara-Castells, R. Bochicchio, E. Pérez-Romero. «Relevant space within the Spin-adapted Reduced Hamiltonian theory I: Study of the BH molecule». International Journal of Quantum Chemistry 65 (1997) 97-105. DOI Link

9. F. A. Gianturco, M. P. de Lara-Castells, and F. Schneider. «Some properties of the lower electronic states for nonlinear He₃⁺ clusters». The Journal of Chemical Physics 107 (1997) 1522-1528. http://dx.doi.org/10.1063/1.474522

8. E. Buonomo, F. A. Gianturco, M. Pilar de Lara, S. Miret-Artés, G. Delgado-Barrio, «Collisional heating in ionic argon clusters: The Ar + Ar₂⁺ case». Journal of the Chemical Society, Faraday Transations 93 (1997) 901-107. DOI: http://dx.doi.org/10.1039/A604958C

7. E. Buonomo, F. A. Gianturco, M. P. de Lara-Castells, S. Miret-Artés, G. Delgado-Barrio, and P. Villarreal. «Mode excitation dynamics in the fragmentation of Ar3+: An helicity decoupling study». The Journal of Chemical Physics 106 (1997) 1718-1728. DOI: http://dx.doi.org/10.1063/1.473976

6. E. Buonomo, F. A. Gianturco, F. Schneider, P. De Lara-Castells, G. Delgado-Barrio, S. Miret-Artés, and P. Villarreal. «Computed energy curves for modelling the dissociation of helium trimer ions». Chemical Physics Letters 259 (1996) 641-646. DOI: http://dx.doi.org/10.1016/0009-2614(96)00750-6

5. E. Buonomo, F. A. Gianturco, M. P. De Lara, S. Mirét-Artés, G. Delgado-Barrio, and P. Villarreal. «A Full Quantum Study of the Vibrational Predissociation Mechanism in the Ar₃⁺ Cluster». Chemical Physics 218 (1997) 71-81. http://dx.doi.org/10.1016/S0301-0104(97)00044-X

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