12 citations · 36 across the 23 of their papers we have counts for
24 papers
Complete and Orthonormal Sets of Exponential-type Orbitals with non-integer quantum numbers. On the results for many-electron atoms using Roothaan's LCAO method
Ali Bagci, Philip E. Hoggan
Complete orthonormal sets of exponential-type orbitals with non-integer principal quantum numbers are discussed as basis functions in non-relativistic Hartree-Fock-Roothaan electro…
Short time-to-solution Quantum Monte Carlo for catalysed hydrogen synthesis. Tools give CO hydrolysis activation barriers to 1kJ/mol on Pt(111)
Ali Bagci, Philip E Hoggan
Hydrogen synthesis is a clean, sustainable alternative to fossil fuel \cite{gals}. It has come of age: prototyping various aspects of hydrogen power are hot topics. In 9 out of 10…
New Atomic Orbital Functions.Complete and Orthonormal Sets of ETOs with Non-integer Quantum Numbers.Results for He-like atoms
A. Bagci, P. E. Hoggan
The Hartree-Fock-Rothaan equations are solved for He-like ions using the iterative self-consistent method. New complete and orthonormal sets of exponential-type orbitals are employ…
Growth mechanisms of GaN/GaAs nanostructures by droplet epitaxy explained by complementary experiments and simulations
Guy Tsamo, Alla G. Nastovjak, Nataliya L. Shwartz +9
In this work, we present conception and study of gallium nitride (GaN) nanostructures on a gallium arsenide (GaAs) substrate with (111)A orientation. The nanostructures were design…
Solution of the Dirac-Coulomb equation using the Rayleigh-Ritz method. Results for He-like atoms
A. Bağcı, P. E. Hoggan
The Dirac-Coulomb equation for helium-like ions is solved using the iterative self-consistent field method, with Slater-type spinor orbitals as the basis. These orbitals inherently…
Quantum Monte Carlo method modeling supported metal catalysis: Ni(111) converting adsorbed formyl 'en route' to hydrogen
Noëlie Duchamp, Chloé Feschet, Maria M. Tarragó +1
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…