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List of works by María Pilar de Lara-Castells

A full-configuration interaction "nuclear orbital" method to study doped 3HeN clusters (N< or =4).

scientific article published in December 2006

A nuclear spin and spatial symmetry-adapted full quantum method for light particles inside carbon nanotubes: clusters of <sup>3</sup>He, <sup>4</sup>He, and <i>para</i>-H<sub>2</sub>

scientific article published on 21 December 2020

Ab Initio Confirmation of a Harpoon-Type Electron Transfer in a Helium Droplet

scientific article

Ab initio design of light absorption through silver atomic cluster decoration of TiO2

scientific article published on 01 July 2018

Ag5-induced stabilization of multiple surface polarons on perfect and reduced TiO2 rutile (110)

scientific article published on 01 October 2020

An inversion technique for the calculation of embedding potentials

scientific article published in November 2008

An optimized full-configuration-interaction nuclear orbital approach to a "hard-core" interaction problem: application to (3He)(N)-Cl2(B) clusters (N < or = 4).

scientific article published in November 2009

Argon Interaction with Gold Surfaces: Ab Initio-Assisted Determination of Pair Ar–Au Potentials for Molecular Dynamics Simulations

scientific article published on 17 June 2015

Assessing the Performance of Dispersionless and Dispersion-Accounting Methods: Helium Interaction with Cluster Models of the TiO2(110) Surface

scientific article published on 28 February 2014

Br2(X) Microsolvation in Helium Clusters: Effect of the Interaction on the Quantum Solvent Density Distribution

scientific article published on 01 July 2005

Carbon Nanotubes Immersed in Superfluid Helium: The Impact of Quantum Confinement on Wetting and Capillary Action

scientific article published on 18 November 2016

Challenges in spectroscopy: accuracy versus interpretation from isolated molecules to condensed phases

scientific article published on 01 February 2019

Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag2/graphene

scientific article published on 01 September 2015

Communication: A combined periodic density functional and incremental wave-function-based approach for the dispersion-accounting time-resolved dynamics of ⁴He nanodroplets on surfaces: ⁴He/graphene.

scientific article published in October 2014

Communication: unraveling the (4)He droplet-mediated soft-landing from ab initio-assisted and time-resolved density functional simulations: Au@(4)He300/TiO2(110).

scientific article

Exact, Born–Oppenheimer, and quantum-chemistry-like calculations in helium clusters doped with light molecules: The He2N2(X) system

scientific article published on 01 April 2008

From Molecular Aggregation to a One-Dimensional Quantum Crystal of Deuterium Inside a 1-nm Carbon Nanotube

scientific article published on 08 June 2020

Helium mediated deposition: Modeling the He−TiO2(110)-(1×1) interaction potential and application to the collision of a helium droplet from density functional calculations

scientific article published on 01 March 2012

Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems.

scientific article

Increasing the optical response of TiO2 and extending it into the visible region through surface activation with highly stable Cu5 clusters

scientific article published in 2019

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

scientific article published on 07 August 2019

Nuclear Bound States of Molecular Hydrogen Physisorbed on Graphene: An Effective Two-Dimensional Model

scientific article published on 26 October 2015

Post-Hartree-Fock studies of the He/Mg(0001) interaction: Anti-corrugation, screening, and pairwise additivity.

scientific article published on June 2016

Quantum Nuclear Motion of Helium and Molecular Nitrogen Clusters in Carbon Nanotubes

Quantum confinement of molecular deuterium clusters in carbon nanotubes: ab initio evidence for hexagonal close packing

scientific article published on 20 October 2017

Quantum solvent states and rovibrational spectra of small doped H3e clusters through the full-configuration-interaction nuclear orbital approach: The (H3e)N–Cl2(X) case (N≤4)

scientific article published on 01 May 2010

Raman spectra of (He)N-Br2(X) clusters: The role of boson/fermion statistics in a quantum solvent

scientific article published on 01 August 2004

Role of Boson-Fermion Statistics on the Raman Spectra ofBr2(X)in Helium Clusters

scientific article published in Physical Review Letters

Solvent states and spectroscopy of doped helium clusters as a quantum-chemistry-like problem

scientific article

Spatial quenching of a molecular charge-transfer process in a quantum fluid: the Csx–C60 reaction in superfluid helium nanodroplets

scientific article published on 01 January 2017

Spectroscopy of a rotating hydrogen molecule in carbon nanotubes

scientific article published on 01 February 2019

The open-shell interaction of He with the B 3Piu(0+) state of Br2: an ab initio study and its comparison with a diatomics-in-molecule perturbation model.

scientific article published in February 2004

Transferability and accuracy by combining dispersionless density functional and incremental post-Hartree-Fock theories: Noble gases adsorption on coronene/graphene/graphite surfaces

scientific article published on 01 November 2015

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