IQTC Internal Seminar Friday 20th of January
The next IQTCUB Internal Seminar will take place on Friday 20th of January in the ‘Sala d’Actes’ of the Department of Materials Science and Physical Chemistry at 12:00. Here you have the abstracts of the corresponding talks:
Influence of the sulfur bridge in the photophysics of covalent naphthalene dimers
The photoluminiscence quantum yield of covalent naphthalene dimers may be enhanced by successive oxidation of the sulfur bridge from sulfide (S), to sulfoxide (SO), to sulfone (SO2). Excited state calculations were performed to understand how the sulfur bridge influences the photophysics of these dimers by tuning the nature of the low-lying excited states and modifying the availability of non-radiative relaxation pathways.
Supervisors: David Casanova & Pere Alemany
BASH: Not only terminal commands, but also a programming language
Computational chemists usually apply different programming languages to tackle many problems that require dealing with a large succession of operations. Depending on the nature of the situation one may use low level languages (e.g., FORTRAN or C++), when the problem needs a large amount of mathematical operations, or other higher level languages (e.g., PYTHON), when the code requires an equilibrium between operations and data management. However, BASH language usually is not considered unless the required code preforms only some easy data management, due to its apparent inability of doing mathematical operations. In this discussion, we will review the main advantages of using BASH language in our codes, as well as showing techniques to tackle mathematical operations.
Supervisors: Ramón Sayós & Pablo Gamallo