Publication List

 

  • 72. 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
  • 71. 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
  • 70. 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
  • 69. 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
  • 68. A. W. Hauser* and M. P. de Lara-Castells*,  "Spatial quenching of a molecular charge-transfer process in a quantum fluid: the Csx–C60 reaction in superfluid helium nanodroplets". Phys. Chem. Chem. Phys. 19 (2017) 1342-1351. DOI: https//doi.org/10.1039/C6CP06858H
  • 67. 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
  • 66. 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", J. Phys. Chem. C 120 (2016) 18126. DOI: http://dx.doi.org/10.1021/acs.jpcc.6b05949
  • 65. 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", J. Chem. Phys. 144 (2016)  244707.  DOI: http://dx.doi.org/10.1063/1.4954772
  • 64. 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". Journal of Chemical Physics 143 (2015) 194701.  DOI: http://scitation.aip.org/content/aip/journal/jcp/143/19/10.1063/1.4935511
  • 63. 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
  • 62.  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.
  • 59. 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
  • 58. 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
  • 57. 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.
  • 56. 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

  • 55. 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
  • 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)-(1x1) 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-H2 Clusters 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
  • 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(3Sigmau)-(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(3Pj)". 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 3HeN 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
  • 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 HeNBr2 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 HeN-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
  • 26D. 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 3Piu 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
  • 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 He79Br2 using 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
  • 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
  • 4 (b) F. A. Gianturco and P. de Lara-Castells. "Structure and anisotropy of ionic argon clusters using Density Functional models" (Erratum). Chemical Physics 219 (1997) 117.
  • 3. F. A. Gianturco and M. P. de Lara-Castells. "Stability and Structure of rare-gas ionic clusters using Density functional methods: A study of Helium Clusters". International Journal of Quantum Chemistry 60 (1996) 593-608. DOI Link.
  • 2.  C. Valdemoro, R. Bochicchio, M. P. de Lara, L. M. Tel. "Improving the second order reduced density matrix within the spin-adapted reduced Hamiltonian theory: An application to the BeH2 potential energy curve". Journal of Molecular Structure (Theochem) 341 (1995) 33-40. DOI: http://dx.doi.org/10.1016/0166-1280(95)04211-N.
  • 1. M. Pilar de Lara, P. Villarreal, G. Delgado-Barrio, S. Miret-Artés, E. Buonomo, and F. A. Gianturco.  "Fragmentation of Ar3+ Clusters via Vibrational Predissociation". Chemical Physics Letters 242 (1995) 336-342. DOI: http://dx.doi.org/10.1016/0009-2614(95)00730-R