August 11 2012
DF for surface science
XC model development
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
May 25 2012
One- and Two-photon Water Splitting and Transparent Shielding
Stability and bandgap screening of 19000 cubic perovskites has been performed to identify new materials for one- and two-photon photo-electrocatalytic water splitting.
March 12 2012
Reversible H storage
Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project
November 20 2011
Stability and band gaps
Stability and bandgap screening Browse Stability and bandgap screening of 5400 compounds for new materials for solar light driven photo-electrocatalytic water splitting.
June 11 2013
Data for zinc porphyrin based dyes
Energy of frontier orbitals, excitation gap with and without electron-hole interactions and estimated theoretical efficiency for functionalized zinc porhyrin dyes.
Danmarks Tekniske Universitet
2800 Kongens Lyngby