Computational chemistry, particularly quantum mechanics methods, has become an important tool for us to understand many chemical reactions and physical properties. Effect of quantum mechanics was sometimes found to induce considerable kinetic isotope effect (KIE) in some chemical reactions. In this talk, I will present our proposed first excited-state carbon tunneling in photo-induced triplet Zimmerman di--methane rearrangement of polycyclic molecules, which significantly enhances its 12C/13C KIE (using M06-2X, DLPNO-CCSD(T) methods and variational transition-state theory with multidimensional tunneling corrections). Also, I will show an unexpectedly small secondary H/D KIE for Fe(III)-catalyzed hetero-Diels-Alder (HDA) reaction in our combined DFT and experimental mechanistic study, even the significant bond forming involved in the transition state. In addition, pronounced iron effect in quasi-classical dynamics of HDA will be discussed. Finally, I will overview various multi-layer ONIOM methods as well as present our preliminary result of combining ONIOM with quantum refinement methods to refine bio-macromolecular structures.
(Oscar) Lung Wa Chung received his B.Sc. and Ph.D. degrees under the supervision of Prof. Yun-Dong Wu at Hong Kong University of Science and Technology in 2000 and 2006, respectively. He then joined a new group of Prof. Keiji Morokuma at Fukui Institute for Fundamental Chemistry Kyoto University, as a Postdoctoral Fellow. In 2013, he started his tenure-track and independent faculty position at Southern University of Science and Technology (SUSTech). His research interests include (static and dynamics) simulations of complex chemical, biochemical, and biophysical processes methods (including sustainable chemistry, biological and biomimetic reactions; reactions with complex electronic structures and/or environment) as well as development of multi-scale methods. He coauthored 60 SCI papers (e.g. Chem. Rev., Acc. Chem. Rev., JACS, Angew. Chem. Int. Ed., Wiley interdisciplinary Rev., Nat. Commun., ACS Catal., Chem. Sci., JPLC and JCTC) so far. His Web of Science citations are more than 1930 (1810 excluding self-citations) and H-index is 25.
Bi-Weekly Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai