Skip navigation

Browsing by Subject DFT calculations

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 1 to 3 of 3
Issue DateTitleAuthor(s)
2021Enzyme-Inspired Design of CoII-Based H2 Generation Catalysts: A Toolbox with Guiding Principles Revealed by a Systematic DFT StudyRani N.; Mazumder S.
2021Nanostructured NaFeS2 as a cost-effective and robust electrocatalyst for hydrogen and oxygen evolution with reduced overpotentialsDileepkumar V.G.; Pratapkumar C.; Viswanatha R.; Basavaraja B.M.; Maphanga R.R.; Chennabasappa M.; Srinivasa N.; Ashoka S.; Chen Z.; Rtimi S.; Jayaramulu K.; Varma R.S.; Szekely G.; Sridhar Santosh M.
2022Synthesis, structure, Hirshfeld surface, crystal voids, energy framework and DFT analysis of 1H-benzo[d]imidazole-2(3H)-thioneSingh M.; Anthal S.; Kamal; Deshmukh M.B.; Kant R.