Vienna Research Platform on Accelerating Photoreaction Discovery

Our Mission

ViRAPID is a theoretical platform that combines expertise from theoretical chemistry, computational physics and mathematics, to develop a new generation of computational methods able to accelerate the discovery of photoreactions. The hypothesis of ViRAPID is anchored on developing efficient sampling methods for excited states eased by machine learning potentials. The success of ViRAPID will bring unprecedented advance in the field of excited state chemistry and will set the seed to address questions of societal importance, in future collaborations with experimental partners.

Chemical reactions initiated by light have prospects for applications from clean energy to medical therapy. The current paradigm for photoreaction discovery is to design a chemical reaction, synthesize the involved molecules, and then investigate whether the molecules show the expected functionality in the presence of light. This process entails remarkable costs in terms of time, resources, and waste.

Current modeling of photoexcited reactions is biased to ultrafast processes in the femtosecond time scale and thus impeded to predict the outcome of most photoreactions. ViRAPID brings together researchers from different computational areas of the University of Vienna to develop a holistic theoretical approach to accelerate photoreactions discovery. Methodological techniques from excited state dynamics, sampling of rare events and machine learning will be merged in a unique approach that has transformational power and wil allow predicting new materials and chemical reactions catalyzed by light.

The new methods and tools will be applied to simulate prototypical systems involved in chemical reactions with societal implications, such as clean energy generation, sustainable synthesis of natural products, or generating fundamental understanding of how UV excitation damages DNA. The resulting codes will be applicable also to questions beyond the ones to be studied here. Furthermore, the calculations of the reactions studied here could immediately be translated in environmentally-friendly photoreaction discovery with cooperations from both academia and industry.

ViRAPID strives for a unique expertise exchange between Theoretical Chemistry, Computational Physics and Mathematics and will pass this collective knowledge on to the next generations of scientists trained in an interdisciplinary fashion. Last but not least, ViRAPID will expand the current efforts of the University of Vienna in data science and artifical intelligence.