12 citations · 36 across the 23 of their papers we have counts for
9 papers · 1 filter
I. Complete and orthonormal sets of exponential-type orbitals with noninteger principal quantum numbers
A. Bağcı, P. E. Hoggan
The definition for the Slater-type orbitals is generalized. Transformation between an orthonormal basis function and the Slater-type orbital with non-integer principal quantum numb…
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…
Quantum Monte Carlo with ground-state input to investigate methane reactions on supported metal film catalysts
Philip E. Hoggan
Nowadays, there is pressing demand for sustainable energy sources, or clean and 'green' fuel and hydrogen is a perfect candidate. It can be made by dissociating methane with the en…
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…
Selective hydrogen production at platinum surfaces investigated by the Quantum Monte Carlo approach to chemical reactions
Rajesh O. Sharma, Tapio Rantala, Philip E Hoggan
The present letter describes an atomic scale investigation of a chemical reaction for selective hydrogen production. This clean fuel is a sustainable energy source. Because electro…
Quantum Monte Carlo prerequisites for industrial catalysts. Accurately assessing H atom and H physical adsorption energy on Pt(111)
Philip E. Hoggan
The yardstick of new first-principles approaches to key points on reaction paths at metal surfaces is chemical accuracy compared to reliable experiment. By this we mean that such v…