I am an organic chemist integrated in the S3 Group who mainly deals with the second S of our triad.
Molecular simulation is an integral part of most of our work and external collaborations. We also seek to achieve significant synergy between modern spectroscopy methodology and simulation in order to extract as much structural information as possible from easy-to-run, solution-phase, experiments (tipically NMR).
Very often our synthetic targets also require exploratory work on novel routes and development of new molecular transformations in which simulation is a valuable tool to evaluate mechanistic alternatives.
Since the S3 Group is of very recent creation our webpages are still very incomplete and under intensive construction. This will be fixed shortly. Despite these inconveniences, I hope I have aroused your interest in our research.
Carlos Silva,
News
New paper out on the performance of DFT methods for homogeneous gold catalysis. This paper is a contribution to the special issue celebrating theoretical and computational chemistry in Spain with the ocasion of WATOC 2011 being held in Santiago the Compostela.DOI: 10.1007/s00214-010-0843-2
