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cond-mat.mtrl-sci2020
Quantum Monte Carlo method for metal catalysis: case study of hydrogen production on Pt(111)
Rajesh O. Sharma, Tapio T Rantala, Philip E Hoggan
Over 90 % of all chemical manufacture uses a solid catalyst. Related work thus responds to major societal demand. This study is of water-gas shift on platinum for hydrogen producti…
physics.chem-ph2020
Analytical evaluation of relativistic molecular integrals. III. Computation and results for molecular auxiliary functions
A. Bagci, P. E. Hoggan
This work describes the fully analytical method for calculation of the molecular integrals over Slater-type orbitals with non-integer principal quantum numbers. These integrals are…