2 papers
cond-mat.mtrl-sci2024
Global Optimization of Molybdenum Subnanoclusters on Graphene: a Consistent Approach Towards Catalytic Applications
Yao Wei, Alejandro Santana-Bonilla, Lev Kantorovich
The development of novel sub-nanometer clusters (SNCs) catalysts with superior catalytic performance depends on the precise control of clusters' atomistic sizes, shapes, and accura…
physics.chem-ph2021
Scalable and predictive spectra of correlated molecules with moment truncated iterated perturbation theory
Oliver J. Backhouse, Alejandro Santana-Bonilla, George H. Booth
A reliable and efficient computation of the entire single-particle spectrum of correlated molecules is an outstanding challenge in the field of quantum chemistry, with standard den…