Browsing by Subject Density Functional Theory

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Showing results 41 to 60 of 97 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg4-Oct-2021/dicopper diCu_Falt-cis_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_Falt-cis_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_G_XRAY_3_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_G_XRAY_3_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_G_XRAY_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_G_XRAY_optSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/dicopper diCu_G_XRAY_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/etoh4_dicopper etoh4_diCu_DaltB_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/etoh4_dicopper etoh4_diCu_DaltB_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/etoh4_dicopper etoh4_diCu_DaltB_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/etoh4_dicopper etoh4_diCu_Ealt-sym_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/etoh4_dicopper etoh4_diCu_Ealt-sym_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/etoh4_dicopper etoh4_diCu_Ealt-sym_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/etoh4_dicopper etoh4_diCu_F_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/etoh4_dicopper etoh4_diCu_F_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/etoh4_dicopper etoh4_diCu_F_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/etoh4_dicopper etoh4_diCu_G-XRAY_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/etoh4_dicopper etoh4_diCu_G-XRAY_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/etoh4_dicopper etoh4_diCu_G-XRAY_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
thumbnail.jpeg4-Oct-2021/monocopper monoCu_A_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-