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Predicting A New Quaternary Photocatalyst Suitable For PEC Process To Produce Hydrogen And Determnation of Its Structural, Electronics, And Optical Properties Using Density Functional Theory
(Physics, 2013-07-22)
Our present work represents a comprehensive theoretical and computational research in quest for predicting new photocatalysts suitable for photoelectrochemical process (PEC) to produce hydrogen by splitting water. We predict ...
THEORETICAL PREDICTION OF MATERIALS FOR EFFICIENT CONVERSION OF SOLAR ENERGY
(2015-12-07)
Our present work represents a systematic theoretical and computational research to find an affordable material for solar energy application using density functional theory (DFT) and post-DFT such as DFT+U and DFT-HSE06. ...