Keynote Talk II
Computational Design of Energy Relevant Materials: From Electrons to New Technologies
Recommended Readings:
An Introduction to Density Functional Theory
N. M. Harrison
First principles materials design of novel functional oxides
Cooper, Valentino R.; Voas, Brian K.; Bridges, Craig A.; Morris, James R.; Beckman, Scott P.
JOURNAL OF ADVANCED DIELECTRICS Vol. 6, No. 2 (2016) 1650011
Microstructure-Dependent Gas Adsorption: Accurate Predictions of Methane Uptake in Nanoporous Carbons
Yungok Ihm, Valentino R. Cooper, Nidia C. Gallego, Cristian I. Contescu, and James R. Morris
Billy W. McCann†, Nuwan De Silva‡, Theresa L. Windus‡, Mark S. Gordon‡, Bruce A. Moyer†, Vyacheslav S. Bryantsev*†, and Benjamin P. Hay
J. Chem. Theory Comput. 2014, 10, 1−4