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physics.chem-ph2022
Quantum Monte Carlo method for metal-film catalysis: water addition to carbon monoxide adsorbed on Pt/Al(111), a route to hydrogen
Aslı Öztürk Kiraz, Ali Bagci, Philip E. Hoggan
Hydrogen production as a clean, sustainable replacement for fossil fuels is gathering pace. Doubling the capacity of Paris-CDG airport has been halted, even with the upcoming Olymp…
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…
physics.chem-ph2017
Analytical evaluation of relativistic molecular integrals. I. Auxiliary functions
A. Bagci, P. E. Hoggan
The auxiliary functions provide efficient computation of integrals arising at the self-consistent field (SCF) level for molecules using Slater-type bases. This applies both in rela…