Novel computational methods for materials design

id="offer-description" class="ecl-u-type-heading-2 ecl-u-mt-none ecl-u-mb-l">Offer Description This project aims to develop a computational workflow that integrates ab-initio density functional theory (DFT) with machine learning (ML) and neural networks (NN) approaches. The workflow will be applied to two case studies involving materials with reduced periodicity: (i) the investigation of optoelectronic and vibrational properties of AgBiS2 and related cation-disordered compounds, and (ii) the prediction of realistic nuclear magnetic resonance (NMR) spectra in two-dimensional hybrid perovskites. Where to apply Website https://www.dfa.unipd.it/servizi/amministrazione-trasparente/bandi-di-concorso/… . Requirements. Additional Information . Eligibility criteria. - for qualifications 25 points: degree, PhD, specialization diploma, certificates of attendance of post-graduate specialisation courses (obtained in Italy or abroad);. - for the scientific-professional curriculum 20 points: documented research activity carried out at public and private entities with contracts, scholarships or assignments (both in Italy and abroad) relevant to the research activity subject of the announcement;. - for scientific productivity 25 points: quantity and quality of scientific publications, including master's or single-cycle master's or doctoral theses;. - for interview 30 points. Eligible destination country/ies for fellows: . Italy. Eligibility of fellows: country/ies of residence: . Internationa