Sentences with «density functional theory calculations»
They performed density functional theory calculations on the supercomputing system at the National Energy Research Scientific Computing Center. (pnnl.gov)
Density functional theory calculations suggest the formation of highly active surface layers during strontium leaching with IrO3 or anatase IrO2 motifs. (science.sciencemag.org)
Modulation of the stereoelectronic properties of the auxiliary bidentate ligands to be more electron - donating was suggested by density functional theory calculations to lower the C — H insertion barrier favoring the desired reaction. (science.sciencemag.org)