Browsing by Subject Density Functional Theory

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Showing results 65 to 84 of 97 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required4-Oct-2021/monocopper monoCu_B_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
Login required4-Oct-2021/monocopper monoCu_B_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
Login required4-Oct-2021/monocopper monoCu_Balt_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
Login required4-Oct-2021/monocopper monoCu_Balt_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
Login required4-Oct-2021/monocopper monoCu_Balt_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
Login required4-Oct-2021/monocopper monoCu_C1_frqSwart, MarcelADF; 2019; 304Single pointS12g-x PBEcTZ2P-
Login required4-Oct-2021/monocopper monoCu_C1_optSwart, MarcelADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
Login required4-Oct-2021/monocopper monoCu_C1_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
Login required4-Oct-2021/monocopper monoCu_C3_frqSwart, MarcelADF; 2019; 304Single pointS12g-x PBEcTZ2P-
Login required4-Oct-2021/monocopper monoCu_C3_optSwart, MarcelADF; 2019; 304Single point QuildS12g-x PBEcTZ2P-
Login required4-Oct-2021/monocopper monoCu_C3_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
Login required4-Oct-2021/monocopper monoCu_CaltA1_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
Login required4-Oct-2021/monocopper monoCu_CaltA1_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
Login required4-Oct-2021/monocopper monoCu_CaltA1_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
Login required4-Oct-2021/monocopper monoCu_CaltA3_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
Login required4-Oct-2021/monocopper monoCu_CaltA3_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
Login required4-Oct-2021/monocopper monoCu_CaltA3_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
Login required4-Oct-2021/monocopper monoCu_CaltB1_frqSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-
Login required4-Oct-2021/monocopper monoCu_CaltB1_optSwart, MarcelADF; 2017Single point QuildS12g-x PBEcTZ2P-
Login required4-Oct-2021/monocopper monoCu_CaltB1_uvSwart, MarcelADF; 2017Single pointS12g-x PBEcTZ2P-