277 citations · 535 across the 15 of their papers we have counts for
8 papers · 1 filter
Elucidating the barriers on direct water splitting: Key role of oxygen vacancy density and coordination over PbTiO and TiO
Ersen Mete, Şinasi Ellialtıoğlu, Oguz Gulseren +1
In this work, using the state-of-the-art first principles calculations based on density functional theory, we found that the concentration as well as coordination of surface oxygen…
Infrared Spectrum and STM images of Cyclohexene-2-Ethanamine: First Principle Investigation
T. Izgi, E. Akturk, O. Gulseren +1
We have investigated the structure of cyclohexene-2-ethanamine molecule both theoretically and experimantally. Theoretical investigation is based on a first principle technique Den…
Metal nanoring and tube formation on carbon nanotubes
V. M. K. Bagci, O. Gülseren, T. Yildirim +2
The structural and electronic properties of aluminum covered single wall carbon nanotubes (SWNT) are studied from first-principles for a large number of coverage. Aluminum-aluminum…
Exo-hydrogenated Single Wall Carbon Nanotubes
T. Yildirim, O. Gülseren, S. Ciraci
An extensive first-principles study of fully exo-hydrogenated zigzag (n,0) and armchair (n,n) single wall carbon nanotubes (CH), polyhedral molecules including cubane, dode…
Vacancy Formation Energy at High Pressures in Tantalum
Sonali Mukherjee, R. E. Cohen, Oguz Gulseren
We have computed the variation of the vacancy formation energy with pressure for Ta. Total energy calculations were performed for 16 and 54 atom supercells using a mixed basis pseu…
Non-Crystalline Structures of Ultra-Thin Unsupported Nanowires
Oguz Gulseren, Furio Ercolessi, Erio Tosatti
Computer simulations suggest that ultrathin metal wires should develop exotic, non-crystalline stable atomic structures, once their diameter decreases below a critical size of the…
A Mixed Basis Approach for the Efficient Calculation of Potential Energy Surfaces
O. Gulseren, D. M. Bird, S. E. Humphreys
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of…
Theoretical Analysis of STM Experiments at Rutile TiO_2 Surfaces
O. Gulseren, R. James, D. W. Bullett
A first-principles atomic orbital-based electronic structure method is used to investigate the low index surfaces of rutile Titanium Dioxide. The method is relatively cheap in comp…