Descripción del puesto

PLAN DE TRABAJO:
DEPARTMENT OF BIOTECHNOLOGY, CHEMISTRY AND PHARMACY

THE TRAINEE WILL CONTRIBUTE TO THE COMPUTATIONAL SCREENING AND CHARACTERISATION OF NEW INVERTED SINGLETTRIPLET EMITTER CANDIDATES, FOR APPLICATION IN NEXTGENERATION OLED DEVICES. SPECIFIC ACTIVITIES WILL INCLUDE: RUNNING QUANTUM CHEMICAL CALCULATIONS (TDDFT AND MULTICONFIGURATIONAL METHODS) TO PREDICT SINGLET–TRIPLET GAPS, OSCILLATOR STRENGTHS, AND CHIROPTICAL PROPERTIES OF CANDIDATE MOLECULES; ANALYSING AND INTERPRETING COMPUTATIONAL RESULTS IN COMPARISON WITH EXPERIMENTAL DATA FROM COLLABORATORS; CONTRIBUTING TO THE PREPARATION OF DATASETS AND REPORTS DELIVERED TO SYNTHETIC AND DEVICE COLLABORATORS. THE TRAINEE WILL WORK UNDER THE DIRECT SUPERVISION OF PROF. PADULA AND IN CLOSE INTERACTION WITH COLLABORATORS.

DESCRIPCIÓN DE LA TITULACIÓN:
THE IDEAL CANDIDATE HOLDS A MASTER'S DEGREE IN CHEMISTRY, COMPUTATIONAL CHEMISTRY, PHYSICAL CHEMISTRY, OR A CLOSELY RELATED FIELD. EXPERIENCE WITH QUANTUM CHEMICAL SOFTWARE (E.G. GAUSSIAN, ORCA, OPENMOLCAS, OR EQUIVALENT) IS REQUIRED. FAMILIARITY WITH EXCITED-STATE METHODS (TDDFT, CASPT2, OR SIMILAR) IS AN ADVANTAGE. GOOD WRITTEN AND SPOKEN ENGLISH IS ESSENTIAL. MOTIVATION TO WORK AT THE INTERFACE OF COMPUTATIONAL CHEMISTRY AND MATERIALS SCIENCE FOR OPTOELECTRONIC APPLICATIONS IS EXPECTED.