117 citations · 1.1k across the 40 of their papers we have counts for
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Lithium attachment to C60 and nitrogen- and boron-doped C60: a mechanistic study
Yingqian Chen, Chae-Ryong Cho, Sergei Manzhos
Fullerene-based materials including C60 and doped C60 have previously been proposed as anodes for lithium ion batteries. It was also shown earlier that n- and p-doping of small mol…
Revisiting Backbonding: The Influence of Orbitals on Metal-CO Bonds and Ligand Red Shifts
Daniel Koch, Yingqian Chen, Pavlo Golub +1
The concept of backbonding is widely used to explain the complex stabilities and CO stretch frequency red shifts of transition metal carbonyls. We theoretically investigate a n…
Machine learning optimization of the collocation point set for solving the Kohn-Sham equation
Jonas Ku, Aditya Kamath, Tucker Carrington +1
The rectangular collocation approach makes it possible to solve the Schrödinger equation with basis functions that do not have amplitude in all regions in which wavefunctions have…