Browsing by Author Li, Qiang
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Aug-2018 | /ads_sn2_Co_Cu2 slab | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -531.05509024; eV | |||
 | 22-Aug-2018 | /ads_sn2_Co_Cu2 sn2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -580.08914157; eV | |||
 | 22-Aug-2018 | /ads_sn2_Co_Cu3 bh3nh3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -660.76115711; eV | |||
 | 22-Aug-2018 | /ads_sn2_Co_Cu3 bh3oh | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -673.59294122; eV | |||
 | 22-Aug-2018 | /ads_sn2_Co_Cu3 ch3oh | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -653.70856852; eV | |||
 | 22-Aug-2018 | /ads_sn2_Co_Cu3 is | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -673.09345274; eV | |||
 | 22-Aug-2018 | /ads_sn2_Co_Cu3 slab | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.08327378; eV | |||
 | 22-Aug-2018 | /ads_sn2_Co_Cu3 sn2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -672.14012102; eV | |||
 | 22-Aug-2018 | /ads_sn2_Cu111 bh3nh3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -261.30172611; eV | |||
 | 22-Aug-2018 | /ads_sn2_Cu111 ch3oh | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -254.27115700; eV | |||
 | 22-Aug-2018 | /ads_sn2_Cu111 fs | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -274.22740312; eV | |||
 | 22-Aug-2018 | /ads_sn2_Cu111 h | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -227.46019314; eV | |||
 | 22-Aug-2018 | /ads_sn2_Cu111 is | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -273.82057603; eV | |||
 | 22-Aug-2018 | /ads_sn2_Cu111 nh3 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -243.90102278; eV | |||
 | 22-Aug-2018 | /ads_sn2_Cu111 oh | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -234.50231155; eV | |||
 | 22-Aug-2018 | /ads_sn2_Cu111 slab | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -223.83892255; eV | |||
 | 22-Aug-2018 | /ads_sn2_Cu111 sn2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -272.78233559; eV | |||
 | 2-Dec-2016 | /adsorption alpha_mannose+h2o | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -721.73370720; eV | |||
 | 2-Dec-2016 | /adsorption alpha_mannose_intermediate | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -711.33399225; eV | |||
 | 2-Dec-2016 | /adsorption beta_glucose+h2o | Li, Qiang | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -721.63001563; eV |