NANOABINIT
Publications
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- Hauser*, A.W., de Lara-Castells*, M.P.
Carbon Nanotubes Immersed in Superfluid Helium: The Impact of Quantum Confinement on Wetting and Capillary Action,
(2016) Journal of Physical Chemistry Letters, 7 (23), pp. 4929-4935. [IF: 8.599] - de Lara-Castells*, M.P., Hauser*, A.W., Mitrushchenkov, A.O., Fernández-Perea, R.
Quantum confinement of molecular deuterium clusters in carbon nanotubes: Ab initio evidence for hexagonal close packing,
(2017) Physical Chemistry Chemical Physics, 19 (42), pp. 28621-28629. [IF: 4.123] - Hauser*, A.W., de Lara-Castells*, M.P.
Spatial quenching of a molecular charge-transfer process in a quantum fluid: The CsX-C60 reaction in superfluid helium nanodroplets,
(2017) Physical Chemistry Chemical Physics, 19 (2), pp. 1342-1351. [IF: 4.123] - Hauser, A.W., Mitrushchenkov, A.O., de Lara-Castells*, M.P.
Quantum Nuclear Motion of Helium and Molecular Nitrogen Clusters in Carbon Nanotubes,
(2017) Journal of Physical Chemistry C, 121 (7), pp. 3807-3821. [IF: 4.484] - de Lara-Castells*, M.P., Hauser*, A.W., Mitrushchenkov, A.O.
Ab Initio Confirmation of a Harpoon-Type Electron Transfer in a Helium Droplet,
(2017) Journal of Physical Chemistry Letters, 8 (17), pp. 4284-4288. [IF: 8.599] - Fernández-Perea, R., Gómez, L.F., Cabrillo, C., Pi, M., Mitrushchenkov, A.O., Vilesov*, A.F., de Lara-Castells*, M.P.
Helium Droplet-Mediated Deposition and Aggregation of Nanoscale Silver Clusters on Carbon Surfaces,
(2017) Journal of Physical Chemistry C, 121 (40), pp. 22248-22257. [IF: 4.484] - de Lara-Castells*, M.P., Cabrillo, C., Micha, D.A., Mitrushchenkov, A.O., Vazhappilly, T.
Ab initio design of light absorption through silver atomic cluster decoration of TiO2,
(2018) Physical Chemistry Chemical Physics, 20 (28), pp. 19110-19119. [IF: 4.123] - Vazhappilly, T., de Lara-Castells, M.P., Micha*, D.A.
Model studies of the structure and optical properties of the TiO2(110) surface with an adsorbed Ag atom,
(2019) Molecular Physics, 117 (17), pp. 2267-2274. [IF: 1.708] - Liao, M., Grenier, R., To, Q.-D., de Lara-Castells*, M.P., Léonard*, C.
Helium and Argon Interactions with Gold Surfaces: Ab Initio-Assisted Determination of the He-Au Pairwise Potential and Its Application to Accommodation Coefficient Determination,
(2018) Journal of Physical Chemistry C, 122 (26), pp. 14606-14614. [IF: 4.484] - de Lara-Castells*, M.P., Mitrushchenkov*, A.O.
Ab initio modelling of molecular hydrogen rotation in the outside of carbon nanotubes,
(2019) Molecular Physics, 117 (13), pp. 1746-1757. [IF: 1.708] - de Lara-Castells*, M.P., Mitrushchenkov*, A.O.
Spectroscopy of a rotating hydrogen molecule in carbon nanotubes,
(2019) Physical Chemistry Chemical Physics, 21 (7), pp. 3423-3430. [IF: 4.123] - de Lara-Castells*, M.P., Hauser*, A.W., Ramallo-López, J.M., Buceta*, D., Giovanetti, L.J., López-Quintela, M.A., Requejo, F.G.
Increasing the optical response of TiO2 and extending it into the visible region through surface activation with highly stable Cu5 clusters,
(2019) Journal of Materials Chemistry A, 7, pp. 7489-7500. [IF: 12.732] - Cabrillo*, C., Barroso-Bujans, F., Cerveny, S., Fernández-Perea, R., Fernández-Alonso, F., Bowron, D., Bermejo, F.J.
Two-dimensional ordering in 1-propanol-graphite-oxide intercalates: isotopic effects,
(2019) Molecular Physics, 117 (22), pp. 3434-3444, Special Issue in honor of Prof. Alan Soper. [IF: 1.708] - Schnedlitz, M., Fernández-Perea, R., Knez, D., Lasserus, M., Schiffmann, A., Hofer, F., Hauser*, A.W., de Lara-Castells*, M.P., Ernst*, W.E.
Effects of the Core Location on the Structural Stability of Ni-Au Core-Shell Nanoparticles,
(2019) Journal of Physical Chemistry C, 123 (32) pp. 20037-20043. [IF: 4.484] - P. López-Caballero, A.W. Hauser*, de Lara-Catells*, M.P.
Exploring the Catalytic Properties of Unsupported and TiO2-Supported Cu5 Clusters: CO2 Decomposition to CO and CO2 Photoactivation,
(2019) Journal of Physical Chemistry C, 123 (37), pp. 23064-23074. [IF: 4.484] - Zanchet, A., López-Caballero, P., Mitrushchenkov, A. O., Buceta D., López-Quintela M. A., Hauser*, A. W., de Lara-Castells*, M.P.
On the Stability of Cu5 Catalysts in Air Using Multireference Perturbation Theory,
(2019) Journal of Physical Chemistry C, 123, (44) pp. 27064-16688. [IF: 4.484] - López-Caballero, P, J. M. Ramallo-López, J.M, Giovanetti L. J., Buceta D., Mirét-Artés S., López-Quintela, M. A., F. G. Requejo, F. G., de Lara-Castells*, M. P.
Exploring the properties of Ag5–TiO2 interfaces: stable surface polaron formation, UV-Vis optical response, and CO2 photoactivation,
(2020) Journal of Material Chemistry A, 8, pp. 6842-6853. [IF: 12.732] - de Lara-Castells*, M. P., Mitrushchenkov*, A. O.
From Molecular Aggregation to a One-Dimensional Quantum Crystal of Deuterium Inside a Carbon Nanotube of 1 nm Diameter,
(2020) Journal of Physical Chemistry Letters 11, pp. 5081-5086. [IF:6.418] - Schnedlitz, M., Knez, D., Lasserus, M., Hofer, F., Fernández-Perea, R., Hauser*, A.W., de Lara-Castells*, M.P., Ernst*, W.E.
Thermally Induced Diffusion and Restructuring of Iron Triade (Fe, Co, Ni) Nanoparticles Passivated by Several Layers of Gold,
(2020) Journal of Physical Chemistry C,124 (30), pp. 16680-16688. [IF:4.126] - Arroyo-Gascón, O., Fernández-Perea, R., Suárez Morell, M., Cabrillo, C., and Chico*, L.
One-Dimensional Moiré Superlattices and Flat Bands in Collapsed Chiral Carbon Nanotubes,
(2020) Nano Letters, 20, pp. 7588-7593. [IF: 11.238] - Cabrillo*, C., Fernández-Perea, R., Bermejo, F. J., Chico, L., Mondelli, C., González, M. A., Enciso, E., Benito, A. M., Maser, W.K.
Formation of one-dimensional quantum crystals of molecular deuterium inside carbon nanotubes,
(2020) Carbon, 175, pp. 141-154. [IF:9.594] - López-Caballero, P., Miret-Artés, S., Mitrushchenkov, A.O., de Lara-Castells*, M. P.
Ag5-induced stabilization of multiple surface polarons on perfect and reduced TiO2 rutile (110),
(2020) Journal of Chemical Physics, 153, pp. 164702. [IF:3.488] - de Lara-Castells*, M.P., Mitrushchenkov*, A. O.
A nuclear spin and spatial symmetry-adapted full quantum method for light particles inside carbon nanotubes: clusters of 3He, 4He, and para-H2,
(2021) Phys. Chem. Chem. Phys., 23, pp. 7908-7918. Festschrift en honor al Prof. Peter Toennies “New horizons in the dynamics of molecules: from gases to surfaces” [IF:3.676] - López-Caballero, P., Garsed, R. de Lara-Castells*, M. P.
Computational Characterization of the Intermixing of Iron Triade (Fe, Co, and Ni) Surfaces and Sub-nanometric Clusters with Atomic Gold,
(2021) ACS Omega 6 (24) pp. 16165-16175. [IF:3.512] - Mitrushchenkov, A.O., Zanchet, A., Hauser*, A. W., de Lara-Castells*, M.P.
Non-Adiabatic Effects in the Molecular Oxidation of Subnanometric Cu5 Clusters,
(2021) Journal of Physical Chemistry C (Invited). Enviado. - Castillo-García, A., Hauser, A. W., de Lara-Castells*, M. P., Villarreal* P.
A Path integral molecular dynamics simulations of a harpoon-type redox reaction in a helium nanodroplet,
(2021) Molecules (Invited) 26(19) pp. 5783. [IF:4.411] - de Lara-Castells*, M. P.
On the first-principles modelling of subnanometer-sized catalysts and photo-catalysts: TiO2-supported coinage metal clusters as case studies,
(2021) Journal of Colloid and Interface Science. Invited ‘Feature Article’. A enviar en breve. [IF:8.128] - Puzzarini*, C., de Lara-Castells*, M.P., Ramos*, M.J.
Challenges in spectroscopy: Accuracy versus interpretation from isolated molecules to condensed phases,
(2019) Physical Chemistry Chemical Physics, 21 (7), pp. 3395-3396. Editorial. [IF:3.676] - de Lara-Castells*, M. P., Hauser A.W.
New tools for the astrochemist: Multi-scale computational modelling and helium droplet-based spectroscopy: Comment on: «A never-ending story in the sky: The secrets of chemical evolution» by Cristina Puzzarini and Vincenzo Barone,
(2020) Physics of Life Reviews, 32, pp. 95-98.
- Hauser*, A.W., de Lara-Castells*, M.P.