Alex, Lanie, and Jiqing developed and implemented a Nonempirical Tight-Binding theory (NTB), a novel electronic method that promises to accelerate quantum chemical calculations. The team identified the analytic form of the resonance integral for the Huckel matrix that is typically parameterized in other tight binding methods. NTB demonstrates accuracy that exceeds DFT/SCAN for equilibrium bond […]

Ankit Gautam contributed to a collaborative project led by Jemin Jeon and Yuri Giovane Kappenberg from Prof Xiao Su’s group, to reveal how strategically placed functional groups enhance redox-mediated enantioselectivity. Ankit executed DFT calculations to uncover the atomistic origins of the cooperative/antagonistic contributions to complexation. This work also studied the crucial non-covalent interactions that guide […]

In this publication, led by Ankit Gautam and supervised by Prof. Alex Mironenko, the authors examined the role of surface oxidation on the catalytic properties of transition metal carbide, specifically -MoC. Using DFT and ab initio thermodynamics, the electrocatalyst surface was characterized, revealing a significant extent of surface oxidation. Combined with the experimental results from Prof […]

In this study, Neil Tran, under the guidance of Prof. Alex Mironenko, investigates the reaction mechanisms of methanol carbonylation to acetic acid on silica-supported ultradispersed ReOx catalytic sites. Using first-principles computational methods, we challenge the common assumption that monopodal –ORe(=O)3 configurations are the key active sites. Instead, we identify ligand environments and oxidation states that drive bond formation and cleavage, revealing electronic structure […]