Both the Department of Chemistry and the Rice Shared Equipment Authority provide us with the large-scale instrumentation. This includes, among others, two in-house Bruker Avance NMR instruments (500 and 600 MHz). In addition to these, in collaboration with the Kürti group, we have access to Biotage flash purification units, state-of-the-art SFC system fitted with chiral stationary phase columns and an ELSD-detector, an MBraun MB-SPS 800 automated solvent purification system, Penn PhD M2 Photoreactor, and an Electrasyn unit. We also have direct access to the Rice research computing cluster (NOTS), as well as our own server (ORCA, xtb, crest). My other collaborators include Prof. Imre Pápai (computational work, Hungarian Academy of Sciences) and Prof. Daniel Ess (computational work, BYU, USA), Prof. Muhammed Yousufuddin (scXRD studies, University of North Texas at Dallas, USA) and Dr. Lawrence Alemany (NMR, Rice University).
How to quickly and efficiently increase molecular complexity?
Organic synthetic reactions should be readily accessible to the entire scientific community, allowing people to easily make the molecules they need. This is why I am currently interested in the development of bench-stable reagents, and spot-to-spot open-flask reactions. To support the reaction discovery efforts, to foster new synthetic ideas, and for the sheer fun of complex target molecule synthesis, I am also pursuing total syntheses of polycylic alkaloids.
The overarching theme in all my research efforts is the fundamental physical understanding of the chemical processes involved. Despite my strong background in natural product total synthesis, I prefer to describe chemistry as a multi-body time-dependent quantum mechanics problem. With deeper understanding comes greater control over the chemistry at hand. In the long run, I hope such an approach will provide us with reliable tools for a-priori prediction even in the realm of dauntingly complex natural product syntheses.
Past and Present Total Synthesis Targets
- Completed: Greek tobacco lactone (2014), Stemoamide (2017), Cephalotaxine (formal, 2018), N-Methyl Euphococcine (2019), Isatindigotindoline C (2020)
- Ongoing: Aplaminal, Perhydrohistrionicotoxin, 11-Nitrotubotawine
Computational and Mathematical Chemistry
How to describe and formalize synthesis using fundamental mathematics?
How can we mathematically represent organic synthesis and what insights does this give us? I’m developing algorithms, data structures and mathematical representations, especially those based on graph theory, to provide new ways of looking at organic synthesis. In addition, I am involved in studying reaction mechanisms using traditional computational methods. Main quantum-chemistry tools used are Gaussian, xTB, crest, ORCA, Molcas and NCIplot.
Ongoing Computational Projects
- Analysis of stereocontrol elements in Favorskii and quasi-Favorskii rearrangements
- Conformational analysis of molecular motors
Ongoing Software Development
- Rényi dimension solver
- CrestParse – a software tool for manipulating large sets of conformers
What are the key contributors to effective and inclusive chemistry education?
One of my main efforts in chemistry education is aimed at helping and encouraging kids interested who are interested in science. During my MSc and PhD, I initiated a long-running collaboration with award-winning science teacher Pirjo Häkkinen to help kids interested in science get the support they need. Since then, these elementary school students have continued toward successful careers in science, medicine and engineering.
I am also interested in providing university level students with a comprehensive view on chemistry. Chemistry concepts should not be divided into separate categories such as physical, inorganic, organic or analytical, but rather they should be unified to form a coherent body of information. The same underlying physics, quantum mechanics and thermodynamics, governs all of chemistry.
As for learning theories and pedagogy, I have studied the effects of emotions on learning science. Oftentimes sciences are seen as cold and separate from emotions. However, I strongly believe emotions play a key role in science education and should be taken into account when planning, executing and evaluating truly inclusive higher education.
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