List of works - Ángel Morales García

A novel crystalline SiCO compound

scientific article published on 01 October 2015

Assigning XPS features in B,N-doped graphene: input from <i>ab initio</i> quantum chemical calculations

scientific article published on 06 January 2021

Bulk (in)stability as a possible source of surface reconstruction

scientific article published on 20 August 2020

Computer simulations of 3C-SiC under hydrostatic and non-hydrostatic stresses.

scientific article published on 29 February 2016

Correction: Two-dimensional nitrides as highly efficient potential candidates for CO capture and activation

scientific article published on 14 September 2018

DFT+U calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO2 polymorphs

scientific article published on 01 August 2011

Efficient preparation of TiO2 nanoparticle models using interatomic potentials

scientific article published on 01 June 2019

Electronic Properties of Realistic Anatase TiO2 Nanoparticles from G0W0 Calculations on a Gaussian and Plane Waves Scheme

scientific article published on 15 August 2019

First-principles calculations and electron density topological analysis of covellite (CuS).

scientific article published on 11 February 2014

Flexibilization of Biorefineries: Tuning Lignin Hydrogenation by Hydrogen Partial Pressure

scientific article published on 11 November 2020

Investigating the character of excited states in TiO2 nanoparticles from topological descriptors: implications for photocatalysis

scientific article published on 20 January 2020

On the use of DFT+U to describe the electronic structure of TiO2 nanoparticles: (TiO2)35 as a case study

scientific article published on 01 June 2020

Performance of the G0W0 Method in Predicting the Electronic Gap of TiO2 Nanoparticles.

scientific article published on 22 June 2017

Reliable and computationally affordable prediction of the energy gap of (TiO2)n (10 ≤ n ≤ 563) nanoparticles from density functional theory

scientific article published on 01 July 2018

Structural Phase Transitions on AgCuS Stromeyerite Mineral under Compression ⬇️

scientific article published on December 17, 2012

Taking steps forward in understanding the electrochemical behavior of Na2Ti3O7

Theoretical Modeling of Electronic Excitations of Gas-Phase and Solvated TiO2 Nanoclusters and Nanoparticles of Interest in Photocatalysis

scientific article published on 27 July 2018

Thickness biased capture of CO2 on carbide MXenes

scientific article published on 01 October 2019

Two-dimensional nitrides as highly efficient potential candidates for CO2 capture and activation

scientific article published on 01 June 2018

Understanding the Structural and Electronic Properties of Photoactive Tungsten Oxide Nanoparticles from Density Functional Theory and <i>GW</i> Approaches

scientific article published on 09 May 2021

Understanding the interplay between size, morphology and energy gap in photoactive TiO2 nanoparticles

scientific article published on 01 May 2019

List of works by Ángel Morales García