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List of works by Nuria Lopez

A Database of the Structural and Electronic Properties of Prussian Blue, Prussian White, and Berlin Green Compounds through Density Functional Theory.

scientific article

A heterogeneous single-atom palladium catalyst surpassing homogeneous systems for Suzuki coupling

scientific article published on 25 June 2018

A simultaneous population pharmacokinetic analysis of rifampicin in Malawian adults and children.

scientific article published on 27 November 2015

Ab initiotheory of magnetic interactions at surfaces

Adsorption of Cu, Pd, and Cs Atoms on Regular and Defect Sites of the SiO2Surface

scientific article published in 1999

Adsorption-induced restructuring of gold nanochains

scholarly article in Physical Review B, vol. 66 no. 8, August 2002

Atom-by-Atom Resolution of Structure-Function Relations over Low-Nuclearity Metal Catalysts

scientific article published on 17 May 2019

Atomic-scale engineering of indium oxide promotion by palladium for methanol production via CO2 hydrogenation

scientific article published on 29 July 2019

Bonding of gold nanoclusters to oxygen vacancies on rutile TiO2(110)

scientific article published on 14 January 2003

Bulk and surface oxygen vacancy formation and diffusion in single crystals, ultrathin films, and metal grown oxide structures

scientific article published on 01 August 2006

CO oxidation on rutile-supported au nanoparticles

scientific article published on 01 March 2005

Catalytic CO oxidation by a gold nanoparticle: a density functional study

scientific article published on 01 September 2002

Catalytic properties of model supported nanoparticles

scientific article published on 01 April 2020

Cobalt Hexacyanoferrate on BiVO4 Photoanodes for Robust Water Splitting.

scientific article published on 4 October 2017

Controlling the speciation and reactivity of carbon-supported gold nanostructures for catalysed acetylene hydrochlorination.

scientific article published on 22 November 2018

Dynamic Ion Pairs in the Adsorption of Isolated Water Molecules on Alkaline-Earth Oxide (001) Surfaces

scientific article published in Physical Review Letters

Dynamic charge and oxidation state of Pt/CeO2 single-atom catalysts

scientific article published on 05 August 2019

Electrochemical Reduction of Carbon Dioxide to 1-Butanol on Oxide-Derived Copper

scientific article published on 24 July 2020

Entropic contributions enhance polarity compensation for CeO2(100) surfaces

scientific article

Fast evaluation of the adsorption energy of organic molecules on metals via graph neural networks

scientific article published in May 2023

First Principles Analysis of the Stability and Diffusion of Oxygen Vacancies in Metal Oxides

scientific article published in Physical Review Letters

First-principles study of the optical transitions ofFcenters in the bulk and on the (0001) surface ofα−Al2O3

scientific article published in August 2005

Gas reactions under intrapore condensation regime within tailored metal-organic framework catalysts

scientific article published on 06 May 2019

Initial Stages in the Formation of Nickel Phosphides.

scientific article published on 7 September 2017

Interaction of H2 with strained rings at the silica surface from ab initio calculations

article published in 2000

Lessons learned from urgent computing in Europe: Tackling the COVID-19 pandemic

scientific article published in 2021

Low-Basicity Oxygen Atoms: A Key in the Search for Propylene Epoxidation Catalysts

scholarly article by Daniel Torres et al published 12 March 2007 in Angewandte Chemie International Edition

Low-nuclearity CuZn ensembles on ZnZrOx catalyze methanol synthesis from CO2

scientific article published in 2024

Microkinetics of alcohol reforming for H2 production from a FAIR density functional theory database.

scientific article

Molecular Conformation in Organic Films from Quantum Chemistry ab Initio Calculations and Second Harmonic Spectroscopy

scholarly article by Roberto Macovez et al published 13 December 2012 in Journal of Physical Chemistry C

Nanoparticle shapes by using Wulff constructions and first-principles calculations

scientific article published on 03 February 2015

On the convergence of isolated neutral oxygen vacancy and divacancy properties in metal oxides using supercell models

scientific article published on 01 June 2005

On the origin of the catalytic activity of gold nanoparticles for low-temperature CO oxidation

One Oxygen Vacancy, Two Charge States: Characterization of Reduced α-MoO3(010) through Theoretical Methods

scientific article published on 02 May 2018

Origin of the Selective Electroreduction of Carbon Dioxide to Formate by Chalcogen Modified Copper

scientific article published on 14 December 2018

Oxygen vacancies as active sites for water dissociation on rutile TiO(2)(110)

scientific article published on 06 December 2001

Quasi-degenerate states and their dynamics in oxygen deficient reducible metal oxides

scientific article published on 01 February 2020

Selective Electrochemical Nitrogen Reduction Driven by Hydrogen Bond Interactions at Metal-Ionic Liquid Interfaces

scientific article published on 18 January 2019

Selective Homogeneous and Heterogeneous Gold Catalysis with Alkynes and Alkenes: Similar Behavior, Different Origin

scientific article published on 01 August 2008

Selective ensembles in supported palladium sulfide nanoparticles for alkyne semi-hydrogenation.

scientific article published on 6 July 2018

Statistical learning goes beyond the d-band model providing the thermochemistry of adsorbates on transition metals

scientific article published on 15 October 2019

Surface Refaceting Mechanism on Cubic Ceria

scientific article published on 01 September 2020

Thermal rearrangements of 2-vinylcyclopropylidene to cyclopentadiene and vinylallene: a theoretical investigation.

scientific article

Versatile Nature of Oxygen Vacancies in Bismuth Vanadate Bulk and (001) Surface

scientific article published on 16 October 2019

When Langmuir is too simple: H2 dissociation on Pd(111) at high coverage

scientific article

Why copper is intrinsically more selective than silver in alkene epoxidation: ethylene oxidation on Cu(111) versus Ag(111).

scientific article published in August 2005

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