1. Institute of Chemical Research of Catalonia

Browsing by Subject Heterogeneous electrocatalysis

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Showing results 1 to 20 of 1062  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.jpeg30-Jun-2020g021101García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--14.21954868; eV
thumbnail.jpeg30-Jun-2020g102101García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--22.96335279; eV
thumbnail.jpeg30-Jun-2020g121101García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--22.14151752; eV
thumbnail.jpeg30-Jun-2020g122101García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--29.89745074; eV
thumbnail.jpeg30-Jun-2020g140101García Muelas, Rodrigovasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complexGeometry optimizationDFT--24.05709091; eV
Showing results 1 to 20 of 1062  next >