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Approach & vision

Theoretical chemistry is a condensate of theories, methods, models and programs. I essentially focus on the static quantum mechanical description of many-electron states by means of relativistic electronic structure theory methods. These methods allow one to derive a wide range of chemical and physical properties that are energy and/or wave function dependent. Furthermore, the comparison of non-relativistic and relativistic models may be quite instructive since it defines the influence of relativistic effects on given properties.

In my work, I attempt to choose the simplest approach that is capable of getting an accurate enough answer with respect to the objectives that I fix. In doubt, validation by comparison with a higher level of theory and/or experiment is often performed. Getting the right number for the right reason is not my ultimate goal: I strongly believe in the added value of original interpretations and anticipations, which in my opinion must form an important part of the scientific storytelling, even if they are of course more susceptible to be revised later on.