Predoctoral fellowship – Electronic Structure and machine learning protocols for pre-screening of near-room temperature spin-crossover materials
Research contract
More than 60 researchers, experts in several fields of the Theoretical and Computational Chemistry, integrate the Institute of Theoretical and Computational Chemistry of the Universitat de Barcelona (https://www.iqtc.ub.edu/en/). The research activity carried out at the IQTCUB covers methods and computational tools development, application of several techniques of electronic structures and simulation to problems in materials science, the study of reactivity and reaction dynamics in chemical reactions as well as of biological systems and soft-matter.
The IQTCUB is currently accepting applications from graduate students who want to join the project led by Dr. Jordi Ribas and Dr. Jordi Cirera entitled “Electronic Structure and machine learning protocols for pre-screening of near-room temperature spin-crossover materialsâ€.
Details
A 3-year doctoral fellowship is available in the field of computational modeling of spin-crossover (SCO) processes in transition metal based systems of different complexity, ranging from molecules to materials. These materials can operate as molecular level switches, thus making them promising candidates for nanoscale memory devices and sensing applications, among others. The proposed project involves the use of different electronic structure methodologies, as well as novel computational protocols, such as machine learning techniques, in order to identify the factors that control SCO behavior, thereby enabling a rational design and an accelerated discovery of new SCO materials with tailored properties.
The position is funded by the Spanish Structures of Excellence MarÃa de Maeztu and will be renewed on a yearly basis.
Requirements
We seek an enthusiastic and highly talented chemist or physicist willing to work in an international and interdisciplinary team of computational and theoretical chemists. The applicant should hold, or be close to completing, a master degree in fields related to physics, chemistry or material sciences. Good verbal and written communication skills in English, and the ability to work well, both individually and as team member, are required. Practical experience in the use of High-performance computers, Linux environments, coding as well as scripting will be positively valued.
Selection process
Prospective candidates please send a CV, motivation letter and the names of two scholars that can provide references to j.ribas@ub.edu and jordi.cirera@qi.ub.es with the subject “MdM doctoral fellowship PhD application”
Summary of conditions:
Contract Length: 1 + 1 + 1 years
Estimated Incorporation date: the position will be filled as soon as possible, and the candidate is expected to start in September 2019.