5 citations · 10 across the 4 of their papers we have counts for
4 papers
SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations
Tian Tian, Lucas R Timmerman, Shashikant Kumar +3
Density Functional Theory (DFT) is the de facto workhorse for large-scale electronic structure calculations in chemistry and materials science. While plane-wave DFT implementations…
SPARC: Simulation Package for Ab-initio Real-space Calculations
Qimen Xu, Abhiraj Sharma, Benjamin Comer +5
We present SPARC: Simulation Package for Ab-initio Real-space Calculations. SPARC can perform Kohn-Sham density functional theory calculations for isolated systems such as molecule…
Computational Study of Transition-Metal Substitutions in Rutile TiO (110) for Photoelectrocatalytic Ammonia Synthesis
Benjamin M. Comer, Max H. Lenk, Aradhya P. Rajanala +2
Synthesis of ammonia through photo- and electrocatalysis is a rapidly growing field. Titania-based catalysts are widely reported for photocatalytic ammonia synthesis and have also…
Analysis of Photocatalytic Nitrogen Fixation on Rutile TiO(110)
Benjamin M. Comer, Andrew J. Medford
Photocatalytic nitrogen fixation provides a promising route to produce reactive nitrogen compounds at benign conditions. Titania has been reported as an active photocatalyst for re…