List of works - Lourdes Gracia

A theoretical study on the electronic structure of Au-XO(0,-1,+1) (X=C, N, and O) complexes: effect of an external electric field

scientific article published on 17 November 2007

CaSO4 and its pressure-induced phase transitions. A density functional theory study

scientific article published on 19 December 2011

Characterization of the high-pressure structures and phase transformations in SnO2. A density functional theory study.

scientific article published on 22 May 2007

Composition Dependence of the Energy Barrier for Lithium Diffusion in Amorphous WO[sub 3]

article

Computational Chemistry Meets Experiments for Explaining the Geometry, Electronic Structure, and Optical Properties of Ca10V6O25

scientific article published on 29 November 2018

Density functional theory study of the brookite surfaces and phase transitions between natural titania polymorphs

scientific article published on 01 November 2006

Density functional theory study of the oxidation of methanol to formaldehyde on a hydrated vanadia cluster

scientific article published in 2010

Effects of chemical substitution on the structural and optical properties of α-Ag2-2xNixWO4 (0 ≤ x ≤ 0.08) solid solutions.

scientific article published in August 2016

Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations.

scientific article published on 17 September 2015

Experimental and theoretical study of the energetic, morphological, and photoluminescence properties of CaZrO3:Eu3+

Formation of Ag Nanoparticles on β-Ag2WO4 through Electron Beam Irradiation: A Synergetic Computational and Experimental Study

scientific article published on 17 August 2016

High-pressure behaviour of selenium-based spinels and related structures—an experimental and theoretical study

Identifying and rationalizing the morphological, structural, and optical properties of [Formula: see text]-Ag2MoO4 microcrystals, and the formation process of Ag nanoparticles on their surfaces: combining experimental data and first-principles [...]

scientific article

In situ Transmission Electron Microscopy observation of Ag nanocrystal evolution by surfactant free electron-driven synthesis.

scientific article

In situ growth of Ag nanoparticles on α-Ag2WO4 under electron irradiation: probing the physical principles.

scientific article published on 26 April 2016

Mechanism of Antibacterial Activity via Morphology Change of α-AgVO3: Theoretical and Experimental Insights.

scientific article published on 14 March 2017

Prediction of dopant atom distribution on nanocrystals using thermodynamic arguments.

scientific article published on 28 November 2013

Structural study of α-Bi2O3 under pressure

scientific article published on 31 October 2013

Structure, electronic properties, morphology evolution, and photocatalytic activity in PbMoO4 and Pb1-2xCaxSrxMoO4 (x = 0.1, 0.2, 0.3, 0.4 and 0.5) solid solutions

scientific article published on 06 November 2020

Synthesis and characterization of metastable β-Ag2WO4: an experimental and theoretical approach

scientific article published on 14 December 2015

Synthesis, antifungal evaluation and optical properties of silver molybdate microcrystals in different solvents: a combined experimental and theoretical study

scientific article published on 10 June 2016

Theoretical and Experimental Insight on Ag2CrO4 Microcrystals: Synthesis, Characterization, and Photoluminescence Properties

scientific article published on 11 August 2016

Theoretical study on the reaction mechanism of VO2+ with propyne in gas phase.

scientific article published on 6 February 2008

ZnWO4 nanocrystals: synthesis, morphology, photoluminescence and photocatalytic properties.

scientific article published on 3 January 2018

List of works by Lourdes Gracia