Browsing by Subject Density Functional Theory

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 20 of 97  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg4-Oct-2021/dicobalt diCo_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicobalt diCo_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_D_3_optSwart, MarcelADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_D_frqSwart, MarcelADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_D_optSwart, MarcelADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_D_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_Dalt_3_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_Dalt_3_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_Dalt_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_Dalt_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_Dalt_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_DaltB_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_DaltB_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_DaltB_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_E_asym_frqSwart, MarcelADF; 2019; 304Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_E_asym_optSwart, MarcelADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_E_asym_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_Ealt_sym_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_Ealt_sym_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_Ealt_sym_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-