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Associate Professor at University of Bucharest, Bucharest, Romania

New Keys for Old Keywords in Structural Chemistry. Safeguarding Qualitative Paradigms and Phenomenological Models in the Era of Big-Data Computations

To set a personalized perspective of my presentation, I am working in coordination chemistry and related crystallography, with focus on magnetic properties, aiming for insight into their causal roots. I use routine elements of electronic structure calculations as a complement to my research and teaching interests (from general chemistry to master in materials sciences). With this perspective on structural chemistry, from experimental and theoretical sides, I will discuss various case-studies in the frame of hybridization issues (in organometallic chemistry), aromaticity (in coordinative, organometallic and carbon-based systems). The spin-coupling and ligand-field models will be presented as valuable complements to the calculations on metal-ion based compounds. Particular breakthroughs claimed in lanthanide magneto-chemistry, poses special challenges in computation approach, our solutions throwing new light in the hot topics of single-molecule magnets and quests for spintronic devices. Advocating from experimental side of chemistry, I opine that, after a century from its birth, the quantum mechanics can and should keep its relevance to a large publicum, by managing to translate the big black box data of modern methods into the language of chemical intuition. This desideratum demands the mutual efforts of theorists, to have a foot stepped toward practical applications and, reciprocally, the endeavor of experimentalists to understand both the basic concepts and the new developments in computational domains.

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