Search Results - "Lara‐Castells, María Pilar"

Argon Interaction with Gold Surfaces: Ab Initio-Assisted Determination of Pair Ar–Au Potentials for Molecular Dynamics Simulations by Grenier, Romain, To, Quy-Dong, Lara-Castells, María Pilar de, Léonard, Céline

“…Global potentials for the interaction between the Ar atom and gold surfaces are investigated and Ar–Au pair potentials suitable for molecular dynamics…”
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Exploring the Catalytic Properties of Unsupported and TiO2‑Supported Cu5 Clusters: CO2 Decomposition to CO and CO2 Photoactivation by López-Caballero, Patricia, Hauser, Andreas W, Pilar de Lara-Castells, María

“…In this work, we explore the decomposition of CO2 on unsupported and TiO2-supported Cu5 clusters via computational modeling, using both finite cluster and…”
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On the Stability of Cu5 Catalysts in Air Using Multireference Perturbation Theory by Zanchet, Alexandre, López-Caballero, Patricia, Mitrushchenkov, Alexander O, Buceta, David, López-Quintela, Manuel Arturo, Hauser, Andreas W, Pilar de Lara-Castells, María

“…An ab initio study of the interaction of O2, the most abundant radical and oxidant species in the atmosphere, with a Cu5 cluster, a new generation atomic metal…”
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From Molecular Aggregation to a One-Dimensional Quantum Crystal of Deuterium Inside a Carbon Nanotube of 1 nm Diameter by de Lara-Castells, María Pilar, Mitrushchenkov, Alexander O

“…The quantum motion of clusters of up to four deuterium molecules under confinement in a single-wall (1 nm diameter) carbon nanotube is investigated by applying…”
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High‐level ab initio evidence of bipyramidal Cu5 clusters as fluxional Jahn‐Teller molecules by Mitrushchenkov, Alexander O, María Pilar de Lara‐Castells

“…The front cover artwork is provided by María Pilar de Lara‐Castells, Head of the AbinitFot Group at IFF‐CSIC (Madrid), Coordinator of the National Project…”
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Carbon Nanotubes Immersed in Superfluid Helium: The Impact of Quantum Confinement on Wetting and Capillary Action by Hauser, Andreas W, de Lara-Castells, María Pilar

“…A recent experimental study [Ohba, Sci. Rep. 2016, 6, 28992] of gas adsorption on single-walled carbon nanotubes at temperatures between 2 and 5 K reported a…”
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An Ab Initio Journey toward the Molecular‐Level Understanding and Predictability of Subnanometric Metal Clusters by de Lara‐Castells, María Pilar

“…Current advances in synthesizing and characterizing atomically precise monodisperse metal clusters (AMCs) at the subnanometer scale have opened up new…”
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Quantum Nuclear Motion of Helium and Molecular Nitrogen Clusters in Carbon Nanotubes by Hauser, Andreas W, Mitrushchenkov, Alexander O, de Lara-Castells, María Pilar

“…We study the quantum nuclear motion of N 4He atoms or N N2 molecules (N < 4) confined in carbon nanotubes using an ad hoc-developed nuclear wave function-based…”
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High-level Ab Initio Evidence of Bipyramidal Cu5 Clusters as Fluxional Jahn-Teller Molecules by Mitrushchenkov, Alexander O, de Lara-Castells, Maria Pilar

“…Novel highly selective synthesis techniques have enable the production of atomically precise monodisperse metal clusters (AMCs) of subnanometer size. These…”
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Helium and Argon Interactions with Gold Surfaces: Ab Initio-Assisted Determination of the He–Au Pairwise Potential and Its Application to Accommodation Coefficient Determination by Liao, Meng, Grenier, Romain, To, Quy-Dong, de Lara-Castells, María Pilar, Léonard, Céline

“…Global potentials for the extremely weak interaction between the He atom and gold surfaces are determined from ab initio calculations and validated with…”
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Assessing the Performance of Dispersionless and Dispersion-Accounting Methods: Helium Interaction with Cluster Models of the TiO2(110) Surface by de Lara-Castells, María Pilar, Stoll, Hermann, Mitrushchenkov, Alexander O

“…As a prototypical dispersion-dominated physisorption problem, we analyze here the performance of dispersionless and dispersion-accounting methodologies on the…”
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Nuclear Bound States of Molecular Hydrogen Physisorbed on Graphene: An Effective Two-Dimensional Model by de Lara-Castells, María Pilar, Mitrushchenkov, Alexander O

“…The interaction potential of molecular hydrogen physisorbed on a graphene sheet is evaluated using the ab initio-based periodic dlDF+D as scheme and its…”
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Ab Initio Confirmation of a Harpoon-Type Electron Transfer in a Helium Droplet by de Lara-Castells, María Pilar, Hauser, Andreas W, Mitrushchenkov, Alexander O

“…An ab initio study of a long-range electron transfer or “harpoon”-type process from Cs and Cs2 to C60 in a superfluid helium droplet is presented. The…”
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Collective Bosonic Excitations in Doped para-H2 Clusters through the Full-Configuration-Interaction Nuclear Orbital Approach by de Lara-Castells, María Pilar, Mitrushchenkov, Alexander O

“…The onset of collective rotational states as minima in the energy spectra of bosonic spin-less para-H2 (pH2) molecules confined in a belt around a molecular…”
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A Finite Cluster Approach to an Extended Transition Metal Oxide: A Wave Function Based Study by de Lara-Castells, María Pilar, Mitrushchenkov, Alexander O

“…An accurate finite cluster approach based on localized Wannier orbitals is applied here to bulk TiO2 as a prototypical extended transition metal oxide. The…”
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Nonadiabatic Effects in the Molecular Oxidation of Subnanometric Cu5 Clusters by Mitrushchenkov, Alexander O, Zanchet, Alexandre, Hauser, Andreas W, de Lara-Castells, María Pilar

“…The electronic structure of subnanometric clusters, far off the bulk regime, is still dominated by molecular characteristics. The spatial arrangement of the…”
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Computational Characterization of the Intermixing of Iron Triade (Fe, Co, and Ni) Surfaces and Sub-nanometric Clusters with Atomic Gold by López-Caballero, Patricia, Garsed, Ricardo, de Lara-Castells, María Pilar

“…Dispersion-corrected density functional theory (DFT-D3) is applied to model iron triade (Fe, Co, and Ni) surfaces upon exchange of surface atoms with atomic…”
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Stability and Reversible Oxidation of Sub-Nanometric Cu 5 Metal Clusters: Integrated Experimental Study and Theoretical Modeling by Buceta, David, Huseyinova, Shahana, Cuerva, Miguel, Lozano, Héctor, Giovanetti, Lisandro J, Ramallo-López, José M, López-Caballero, Patricia, Zanchet, Alexandre, Mitrushchenkov, Alexander O, Hauser, Andreas W, Barone, Giampaolo, Huck-Iriart, Cristián, Escudero, Carlos, Hernández-Garrido, Juan Carlos, Calvino, José Juan, López-Haro, Miguel, de Lara-Castells, María Pilar, Requejo, Félix G, López-Quintela, M Arturo

“…Sub-nanometer metal clusters have special physical and chemical properties, significantly different from those of nanoparticles. However, there is a major…”
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Stability and Reversible Oxidation of Sub‐Nanometric Cu5 Metal Clusters: Integrated Experimental Study and Theoretical Modeling by Buceta, David, Huseyinova, Shahana, Cuerva, Miguel, Lozano, Héctor, Giovanetti, Lisandro J., Ramallo‐López, José M., López‐Caballero, Patricia, Zanchet, Alexandre, Mitrushchenkov, Alexander O., Hauser, Andreas W., Barone, Giampaolo, Huck‐Iriart, Cristián, Escudero, Carlos, Hernández‐Garrido, Juan Carlos, Calvino, José Juan, López‐Haro, Miguel, Lara‐Castells, María Pilar, Requejo, Félix G., López‐Quintela, M. Arturo

“…Sub‐nanometer metal clusters have special physical and chemical properties, significantly different from those of nanoparticles. However, there is a major…”
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High‐level ab initio evidence of bipyramidal Cu 5 clusters as fluxional Jahn‐Teller molecules by Mitrushchenkov, Alexander O., Pilar de Lara‐Castells, María

“…Novel highly selective synthesis techniques have enable the production of atomically precise monodisperse metal clusters (AMCs) of subnanometer size. These…”
Get full text