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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-Feb-2021 | /AIMD AIMD-au-H2O-K-0-2000-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1402.88006001; eV | ||||
16-Feb-2021 | /AIMD AIMD-au-H2O-K-CO2-0-1000-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1424.00998342; eV | ||||
16-Feb-2021 | /AIMD AIMD-au-H2O-K-CO2-1001-2000-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1424.96670862; eV | ||||
16-Feb-2021 | /AIMD AIMD-au-H2O-Li-0-2000-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1401.93763811; eV | ||||
16-Feb-2021 | /AIMD AIMD-au-H2O-Li-CO2-0-1000-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1424.83459595; eV | ||||
16-Feb-2021 | /AIMD AIMD-au-H2O-Li-CO2-1001-2000-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1425.38168874; eV | ||||
16-Feb-2021 | /AIMD AIMD-au-H2O-Na-0-1710-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1401.61651308; eV | ||||
16-Feb-2021 | /AIMD AIMD-au-H2O-Na-1711-2000-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1401.81106613; eV | ||||
16-Feb-2021 | /AIMD AIMD-au-H2O-Na-CO2-0-1000-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1423.50164743; eV | ||||
16-Feb-2021 | /AIMD AIMD-au-H2O-Na-CO2-1001-2000-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1422.46455052; eV | ||||
29-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Al-AIMD-it-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1392.84523639; eV | ||||
28-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Al-AIMD-it-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1394.08102402; eV | ||||
29-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Al-CO2-AIMD-it-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1417.16030962; eV | ||||
29-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Al-CO2-AIMD-it-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1417.25792430; eV | ||||
28-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Al-H2O-AIMD-it-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1408.19797801; eV | ||||
28-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Al-H2O-AIMD-it-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1408.09817612; eV | ||||
29-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Ba-AIMD-it-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1400.40924460; eV | ||||
29-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Ba-AIMD-it-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1399.96455815; eV | ||||
29-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Ba-CO2-AIMD-it-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1422.93628029; eV | ||||
28-Sep-2021 | /AIMD Au(111)-3sqrt3x3sqrt3-Ba-CO2-AIMD-it-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1423.14916442; eV |