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CAMD
DTU

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QMIP

Software:
ASE
GPAW
CMR
CAMPOS

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Public data sets:
August 11 2012
DF for surface science

XC model development
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation
DOI:10.1103/PhysRevB.85.235149
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.
PrePrint
DOI:10.1039/C2EE22341D
March 12 2012
Reversible H storage
Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project
DOI:10.1063/1.3148892
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.
DOI:10.1039/C1EE02717D
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.
DOI:10.1039/C3CP54050B
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