1. Institute of Chemical Research of Catalonia

Browsing by Subject Solid solutions

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 202  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-Dec-2021/AIMD SnO(001)-Sn(100)-AIMD-it-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexAb-Initio Molecular DynamicsDFT--1034.79772768; eV
thumbnail.jpeg10-Dec-2021/AIMD SnO(001)-Sn(100)-AIMD-it-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexAb-Initio Molecular DynamicsDFT--1034.22590624; eV
thumbnail.jpeg10-Dec-2021/AIMD SnO2(110)-Sn(100)-AIMD-it-1Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexAb-Initio Molecular DynamicsDFT--951.71098248; eV
thumbnail.jpeg10-Dec-2021/AIMD SnO2(110)-Sn(100)-AIMD-it-2Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexAb-Initio Molecular DynamicsDFT--956.49465522; eV
thumbnail.jpeg10-Dec-2021/AIMD SnO2(110)-Sn(100)-AIMD-it-3Dattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexAb-Initio Molecular DynamicsDFT--954.92965721; eV
thumbnail.jpeg12-Aug-2021/bulk Cu-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--3.72627540; eV
thumbnail.jpeg12-Aug-2021/bulk Cu6Sn5-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--166.92882167; eV
thumbnail.jpeg21-May-2021/bulk In-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--5.11868089; eV
thumbnail.jpeg21-May-2021/bulk InPd-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--8.79267384; eV
thumbnail.jpeg21-May-2021/bulk InPd2-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--58.27464098; eV
thumbnail.jpeg21-May-2021/bulk InPd3-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--80.34400707; eV
thumbnail.jpeg21-May-2021/bulk Pd-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--20.88002932; eV
thumbnail.jpeg21-May-2021/bulk Pd90In10-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--164.41647696; eV
thumbnail.jpeg21-May-2021/bulk Pd98In2-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--249.68442691; eV
thumbnail.jpeg12-Aug-2021/bulk Sn-bulkDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--15.19579310; eV
thumbnail.jpeg12-Aug-2021/redCO2 Cu(100)-1Sn-CleanDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--196.24392500; eV
thumbnail.jpeg12-Aug-2021/redCO2 Cu(100)-1Sn-CODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--211.66783180; eV
thumbnail.jpeg12-Aug-2021/redCO2 Cu(100)-1Sn-COOHDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--222.32078200; eV
thumbnail.jpeg12-Aug-2021/redCO2 Cu(100)-1Sn-HDattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--198.88411724; eV
thumbnail.jpeg12-Aug-2021/redCO2 Cu(100)-1Sn-HCOODattila, Federicovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--223.04607986; eV
Showing results 1 to 20 of 202  next >