Search        

Current filters:
Add filters:

Use filters to refine the search results.

Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg25-Feb-2021/Mechanisms/Chemical_Path/5_H CH2NH3Brennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--185.46750617; eV
thumbnail.jpeg25-Feb-2021/Mechanisms/Chemical_Path/5_H CH3NH2_regenBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--190.98437415; eV
thumbnail.jpeg25-Feb-2021/Mechanisms/Chemical_Path/7_H CH4+NH3_regenBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--199.66620100; eV
thumbnail.jpeg25-Feb-2021/Mechanisms/Chemical_Path/7_H CH4+NH3Brennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--195.62607985; eV
thumbnail.jpeg25-Feb-2021/Adsorption/OH hcpBrennan, Kevinvasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complexGeometry optimizationDFT--62.06189039; eV
thumbnail.jpeg25-Feb-2021/Adsorption/CN/C/CN- fccBrennan, Kevinvasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complexGeometry optimizationDFT--70.09021784; eV
thumbnail.jpeg25-Feb-2021/Adsorption/CN/N hcpBrennan, Kevinvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complexGeometry optimizationDFT--68.05082518; eV
thumbnail.jpeg25-Feb-2021/Bulk_Calculations/K_Point_Optimisation 11x11x11Brennan, Kevinvasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complexGeometry optimizationDFT--14.03835426; eV
thumbnail.jpeg25-Feb-2021/Bulk_Calculations/K_Point_Optimisation 13x13x13Brennan, Kevinvasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complexGeometry optimizationDFT--14.03721575; eV
thumbnail.jpeg25-Feb-2021/Bulk_Calculations/K_Point_Optimisation 15x15x15Brennan, Kevinvasp; 5.4.1; 24Jun15 (build Jul 04 2019 18:22:08) complexGeometry optimizationDFT--14.03764653; eV
Results 141-150 of 329 (Search time: 0.001 seconds).

Discover

Method