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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2982-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.90180103; 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 | /CO2-adsorption CO₂-au-H2O-Cs-CO2-t-5949-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1425.54786097; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-Li-CO2-t-5942-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1425.82828693; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-K-CO2-t-5950-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.19089838; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2998-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.44475243; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2994-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.16887998; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2996-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.71494127; eV | ||||
16-Feb-2021 | /CO2-adsorption CO₂-au-H2O-CO2-t-2992-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -1424.57059483; 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 |
Results 1511-1520 of 5271 (Search time: 0.004 seconds).
Discover
Subject
- 4109 Electrochemical CO₂ reduction
- 2449 Explicit solvation
- 2127 Hubbard
- 1782 Copper
- 1646 Heterogeneous catalysis
- 1560 Alkali cation
- 1511 Bader analysis
- 1390 Cation
- 1334 Ab initio molecular dynamics
- 1326 Gold
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Date issued
- 1 2020
Method
- 5270 DFT