María Pilar de Lara-Castells

María Pilar de Lara-Castells, Ph.D.

Permanent Researcher (Leader of the AbinitSim Unit and the AbinitFot Group)

PRINCIPAL INVESTIGATOR OF THE NATIONAL PROJECT «COSYES» (CONFINED MOLECULAR SYSTEMS: THE NEW GENERATION OF MATERIALS), GRANT NUMBER PID2020-117605GB-I00

ACTION CHAIR OF COST Action CA21101 «COSY»

PRINCIPAL INVESTIGATOR OF THE DC8 PROJECT IN PHYMOL – A Marie Skłodowska–Curie Actions Doctoral Network (MSCA DN) on Intermolecular Interactions, Project number: 101073474

Consejo Superior de Investigaciones Científicas (C.S.I.C.)

Instituto de Física Fundamental (IFF-CSIC)

Departamento de Procesos Atómicos, Moleculares y en Superficies (PAMS)

Serrano 123, E-28006, Madrid (Spain)

Phone: +34 915616800 (941026)

E-mail: Pilar.deLara.Castells@csic.es

María Pilar de Lara-Castells, Ph.D., was born in Spain and obtained a B.Sc. degree in Sciences (Quantum Chemistry) from the Universidad Autónoma de Madrid (UAM, Spain). Through a Fellowship for undergraduate students, her scientific training started at the Institute of Fundamental Physics and the Institute of Material Science at CSIC (Spanish National Research Council). She was awarded a predoctoral Fellowship from the Spanish Government, which she took with Carmela Valdemoro and Pablo Villarreal at the Institute of Fundamental Physics (CSIC). During this period, the focus of her research was two-fold. One project was developed within the framework of reduced density matrices-based methodologies for electronic structure [2,10-11,14]. A second project involved the theoretical study of the nuclear dynamics (e.g., scattering and fragmentation processes) [1,5,7,8,12] and electronic structure of weakly interacting systems by using both state-of-the-art ab initio methods [6,9] and DFT-based approaches [3,4]. During this predoctoral period, she frequently visited the University “La Sapienza” in Rome, where she collaborated with Prof. Franco Gianturco’s group. She received her Ph.D. Degree (Chemistry) the 19th of February of 1998 at the UAM with the maximum score, the Thesis entitled Electronic Structure and Nuclear Dynamics of Molecular Systems.

In 1998 she started her postdoctoral research at the University of Bologna in Italy and the University Paris-Est Marne-la-Vallée in France, advised by Paolo Palmieri and Pavel Rosmus, respectively. Her research was financed by the European «Theonet I» Network Program for young researchers. Her work at these institutions concerned, primarily, improved configuration interaction (CI) methods and their application to studies of pre-dissociation through electronic spin-orbit and Coriolis couplings [18], selective vibrational population transfer [17], and molecular spectroscopy [15]. From September 1999 through September 2001, she was awarded a Postdoctoral Fellowship, which she took up with Jeffrey L. Krause at the Quantum Theory Project at the University of Florida (USA). At this time, she envisaged her own project to study, from first-principles, the interaction of molecular oxygen with titanium dioxide surfaces, including photo-induced processes [19,21,22,27].

In January 2002, she returned to Spain through a Postdoctoral Fellowship from the Madrid Government. Besides continuing her project on molecular photo-desorption at a fundamental level, she worked on the electronic structure [20,14] and spectroscopy [16,23] of weakly bound complexes [30,31,33]. In June 2003, she was awarded a Ramón y Cajal (tenure-track like) position, which she took up at the Institute of Fundamental Physics at CSIC. From January 2002 up to June 2006, she co-supervised graduate D. López- Durán’s Ph. D. thesis entitled A quantum-mechanical study of small helium clusters with diatomic molecules, which was approved at the Universidad Complutense de Madrid with the maximum score. At this time, she started to develop quantum-chemistry-like methods (e.g., Hartree-Fock [29]) to be further applied to the spectroscopy of doped helium clusters [25,26,35,39]. A second project was focused on quantum-mechanical studies of energy transfer processes with interest in the physics of the upper-atmosphere [32,37].

In November 2006, she was awarded a permanent researcher position. At the end of 2007, her work attracted independent researcher funding from the Madrid Government and the CSIC, under the program “Creation and Consolidation of New Research Lines and Teams at the CSIC in Madrid” (Ref. CCG08-CSIC/ESP-3680). From December 2007 up to December 2012, she supervised graduate student N. Aguirre’s Ph.D. thesis entitled Helium clusters: Spectroscopy and their interaction with the TiO₂(110) surface, which was approved at the Universidad Autónoma de Madrid with the maximum score. She held Invited Professor Fellowships at the University Paris-Est of Marne-la-Vallée in France (2011 and 2014). From January 2009 up to December 2010, she acted as the Spanish coordinator of a CSIC-COLCIENCIAS project with the Universidad Nacional de Colombia. From November 2010 up to November 2014, she was Management Committe member of the COST Action CM1002 “COnvergent Distributed Environment for Computational Spectroscopy” (CoDECS), serving also as a panel member of the Short-Term Missions.

María Pilar de Lara-Castells has acted as reviewer for numerous international journals such as the Journal of Chemical Physics, Physical Chemistry Chemical Physics, ACS Nano, Chemistry of Materials, and Journal of Colloid and Interface Science, to name just a few. She has chaired a number of international Conferences: (1) «Molecular Photoreactivity on Metal-Oxide Surfaces from First-principles: Photocatalysis and Photovoltaics» (FPMPMO-2009); (2) the CoDECS 2013 meeting; (3) the HeSSSMe 2014 meeting. She has also been co-organizer of the first edition of the «International Meeting on Atomic and Molecular Physics» (IMAMPC) celebrated at Madrid, co-chair of the first MOLIM WG3 2016 meeting celebrated at Bratislava, and co-organizer of the first MOLIM Workshop on Intermolecular Interactions celebrated at Santiago de Compostela. She has been scientific committee member of serveral conferences such as the IMAMPC-2012 Conference at Pisa and the general meetings of the COST Action CM1405 «Molecules in Motion». She is a member of the advisory committee of the conference series «Quantum Fluid Clusters» as well.

From December 2016 to June 2021, María Pilar de Lara-Castells was Principal Investigator of the National I+D Project from the Ministerio de Economia, Industria y Competitividad (Grant No. MAT2016-75354-P) entitled: MULTI-SCALE AB-INITIO-ASSISTED MODELLING OF QUANTUM FLUIDS AND MOLECULAR PROCESSES AT THE NANOSCALE. From 2016 to 2019, she was Management Committe member of the COST Action CM1405 «Molecules in Motion», leading the Working Group 3 focused on «Algorithms Development and High Performance Computing».

At present, María Pilar de Lara-Castells has co-authored about 100 peer-reviewed articles and delivered very numerous international conferences. From September 2021, she is Principal Investigator of the National Project «Confined Molecular Systems: the New Generation of Materials», which will be runned till August 2025. From 2008, she is leading the AbinitFot CSIC group and the AbinitSim Unit.

de Lara-Castells’ research interests cover many frontier areas. She is passioned about ab-initio methods for intermolecular interactions, molecular motion in quantum fluid clusters, quantum confinement in carbon nanostructures such as nanotubes, photo-induced processes and photo-chemistry on semiconductor surfaces, helium droplet-mediated synthesis and surface deposition of metal clusters down to the subanometer scale, the dynamical simulation of collisional processes with relevance in atmospheric physics, methodological developments beyond the Born-Oppenheimer approach, and systems of biological relevance interacting with solid surfaces. Her current main focus is on the first-principles modelling of confined molecular systems, in collaboration with experimental groups, with an emphasis on subnanometric metal clusters and their integration into colloidal materials interacting with the environment to further boost their performance in applications. Her most recent investigation was recently reviewed as a Feature Article in the Journal of Colloid and Interface Science. Recently, she appeared in the new list of ranking influScience. From 27 September 2022, she is the Action Chair of the COST Action CA21101 «COSY».

Membership:

Real Sociedad Española de Física (GEFAM group)

American Chemical Society (ACS)

An almost complete list of publications can be found at: http://orcid.org/0000-0001-8697-5770

Publications List

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

4 (a) F. A. Gianturco and P. de Lara-Castells. «Structure and anisotropy of ionic argon clusters using Density Functional models». Chemical Physics 208 (1996) 25-34. http://dx.doi.org/10.1016/0301-0104(96)00072-9 .

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

Conferences List

Recent conferences are available at: https://cosyes.csic.es/outreach/

M. P. de Lara-Castells. A Few Illustrative Results From WG3 Activities: Molecules Under Confinement. 4th COST MOLIM General Meeting (invited)
PLACE: Bologna (Italy)
DATE: 27 February – 1 March (2019).
Web Link

M. P. de Lara-Castells. Ab-initio Modelling of Molecular Motion Under Confinement. 3rd COST MOLIM General Meeting (invited)
PLACE: Budapest (Hungary)
DATE: 19 April – 21 April (2018).
Web Link

M. P. de Lara-Castells. Ab-initio Modelling of Molecular Motion Under Confinement. ERC AdG – Barone – DREAMS. Advances in computational modelling: from isolated molecules to soft matter (invited)
PLACE: Pisa (Italy)
DATE: 29 November – 2 December (2017).
Web Link

M. P. de Lara-Castells. From Quantum Confinement in Carbon Nanotubes to a Harpoon-Type Electron Transfer in a Helium Droplet. MOLIM Workshop on Intermolecular Interactions (invited)
PLACE: Santiago de Compostela (Spain).
DATE: 2-4 October (2017).
Web link

M. P. de Lara-Castells. Quantum nuclear motion of helium and molecular nitrogen clusters in carbon nanotubes. XXXVI Reunión Bienal de la RSEF: Simposio Molecular Physics in the Edge (contributed)
PLACE: Santiago de Compostela (Spain).
DATE: 17-21 July (2017).
Web link

M. P. de Lara-Castells. From Quantum Confinement in Carbon Nanotubes to Helium Droplet-Mediated Deposition of Metallic Nanoparticles. TSRC workshop on Intermolecular interactions: new challenges for ab initio theory (invited)
PLACE: Picos de Europa (Spain).
DATE: 7-14 July (2017).
Web link.

M. P. de Lara-Castells. Quantum Nuclear Motion of Helium and Molecular Nitrogen Clusters in Carbon Nanotubes. Quantum Fluid Clusters 2017 (invited)
PLACE: Obergurl, Austria.
DATE: 7-9 June (2017).
Web link

M. P. de Lara-Castells. Modeling of the Soft, ⁴He Droplet-mediated, Deposition of Metallic Nanoparticles: An Intermolecular Interaction Problem. The 57th Sanibel Symposium (invited)
PLACE: St. Simon’s Island, Georgia (USA).
DATE: 19-24 February (2017).
Web Link

M. P. de Lara-Castells. Solved and Unsolved Problems in Modelling Superfluid Helium Nanodroplet-Mediated Synthesis and Soft-Deposition of a New Generation of Metallic Nanoparticles. 2nd MOLIM General Meeting (invited)
PLACE: Dubrovnik, Croatia.
DATE: 10-12 October (2016).
Web Link

M. P. de Lara-Castells. Ab-initio-assisted modelling of the soft, ⁴He droplet-mediated, deposition of metallic nanoparticles. XXI European Conference on the Dynamics of Molecular Systems. MOLEC 2016 (invited)
PLACE: Toledo, Spain.
DATE: 11-15 September (2016).
Web Link

M. P. de Lara-Castells. Modeling of Soft, ⁴He Droplet-Assisted, Deposition of Metal Nanostructures. Quantum Fluid Clusters. Pacifichem 2015 (invited)
PLACE: Honolulu, Hawaii.
DATE: 15-20 December (2015).
Web Link

M. P. de Lara-Castells. Insights from the Application of the Full-Configuration Nuclear-Orbital Approach to Small Doped ³He, ⁴He and para-H₂ Clusters. Recent Progress in Matrix Isolated Species. Pacifichem 2015 (contributed)
PLACE: Honolulu, Hawaii (USA).
DATE: 15-20 December (2015)
Web Link.

M. P. de Lara-Castells. An Ab initio-motivated Scheme for van der Waals Adsorbate-Surface Interactions: Application to Time-Resolved Simulations of Helium-Droplet-Assisted Soft-Landing of Metal Species. Quantum Fluid Clusters 2015 (invited)
PLACE: Toulouse, France.
DATE: 7-11 June (2015)
Web Link.

M. P. de Lara-Castells. First-Principles Simulations of ⁴He Nanodroplets at Impact with Surfaces: ⁴He/Graphene. CoDECS 2014. Advances in Computational Spectroscopy 2014 (invited)
DATE: 23-27 October (2014).
PLACE: Bratislava, Slovakia.
Web link.

M. P. de Lara-Castells. A Full-Configuration-Interaction Nuclear-Orbital Approach to Small ³He Clustersand Comparison with ^₄He and para-H₂ Counterparts. Spectroscopy and Dynamics of Coupled Anharmonic Vibrations of Floppy Molecular Systems (invited)
DATE: 14-18 July (2014).
PLACE: Telluride, Colorado (USA).
Web link

M. P. de Lara-Castells. Towards the Helium-mediated Soft-Landing of Embedded Nano-particles on Surfaces: Insights from Ab-initio Simulations. Promoting Female Excellence in Theoretical and Computational Chemistry II (invited)
DATE: 13-16 June (2014).
PLACE: Oslo, Norway.
Web link

M. P. de Lara-Castells. Impact of moving the nuclei into the correlation between the electrons of weakly bound systems. Kick-off meeting of the COST CoDECS «Nuclear Motion Theory» group (invited)
DATE: 30-31 August (2013)
PLACE: Budapest, Hungray
Web link

M. P. de Lara-Castells. Helium-mediated deposition on the TiO₂(110) surface: Insights from DFT/TDDFT. Intermolecular interactions: new challenges for ab-initio theory (invited)
DATE: 15-19 July (2013).
PLACE: Telluride, USA.
Web link

M. P. de Lara-Castells. Properties of doped helium and para-H₂ clusters with Quantum-Chemistry-like «Nuclear Orbital» approaches/Collision of a helium droplet with the TiO₂(110) surface. CoDECS Workshop (invited)
DATE: 4-5 May (2012).
PLACE: Oporto, Portugal.
Web link

M. P. de Lara-Castells. Doped para-H₂ clusters through a Quantum-Chemistry-like approach. CECAM Workshop: Anharmonicity in medium-sized Molecules and Clusters (invited)
DATE: 18-21 April (2012).
PLACE: Paris, France.
Web link

M. P. de Lara-Castells. Quantum-Chemistry-like Nuclear Orbital approaches as applied to molecular impurities in quantum solvents. IBER 2011: 11th Iberian Joint Meeting on Atomic and Molecular Physics (invited)
DATE: 19-22 June (2011).
PLACE: Coimbra, Portugal.
Web Link

M. P. de Lara-Castells. Quantum-Chemistry-like Nuclear Orbital approaches as applied to the structure and spectroscopy of molecular impurities in quantum solvents. TheTIS 2011: Theoretical Tools for In Silico Spectroscopy (invited)
DATE: 13-15 April (2011).
PLACE: Paris, France.
Web Link

M. P. de Lara-Castells. An Optimized Full-Configuration-Interaction Nuclear Orbital approach to a microscopic description of small doped helium clusters. ICCMSE 2010. Eight International Conference of Computational Methods in Sciences and Engineering (invited)
DATE: 3-8 October (2010).
PLACE: Kos, Greece.
Web Link

M. P. de Lara-Castells. An optimized Full-Configuration-Interaction Nuclear Orbital approach to a microscopic description of small doped helium clusters. The 3rd millikelvin Day (invited)
DATE: 15-16 July (2010).
PLACE: Barcelona (Spain)
Web Link.

M. P. de Lara-Castells. Aproximación al estudio de agregados de helio con impurezas moleculares y su interacción con superficies de óxidos metálicos. XXX Congreso de Químicos Teóricos de Expresión Latina (QUITEL 2009) (invited)
DATE: 18-22 September (2009).
PLACE: San Andrés (Colombia).
Web Link

M. P. de Lara-Castells. Wave-function-based quantum-chemistry-like approaches to describe doped helium clusters and its interaction with metal-oxide surfaces. XIVth International Workshop on Quantum systems in Chemistry and Physics (QSCP XIV) (invited)
DATE: 13-19 September (2009).
PLACE: San Lorenzo del Escorial, Madrid (Spain).
Web Link

M. P. de Lara-Castells. Collision and semicollisional processes involving open-shell species and non-adiabatic couplings in gas phase and gas/surface interfaces. Advanced workshop on theoretical and computational methods for molecular spectroscopy (invited)
DATE: 7-10 May (2009).
PLACE: Granada (Spain).
Web Link

M. P. de Lara-Castells. Key role of spin-orbit effects in the CO₂(010)-O(³P) vibrational energy transfer effiiency at thermal energies. COMET XX. 20th International Conference on Molecular Energy Transfer (contributed)
DATE: 3-7 June (2007).
PLACE: Arcachon, France.
Web Link

M. P. de Lara-Castells. Vibrational Quenching of CO₂(010) by collisions with O(³P):Stereodynamical and Spin-Orbit effects. STEREODYNAMICS 2006 (contributed)
DATE:10-14 November (2006)
PLACE: Arcachon, France.
Web Link

M. P. de Lara-Castells. Adsorption and light-induced desorption of O₂ from the reduced TiO2(110) surface: A theoretical approach. Ein Gedi Workshop II: Non adiabatic processes at surfaces (invited)
DATE: 11-15 January (2004).
PLACE: Ein Gedi (Israel).
Web Link