Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Nov-2024 | /Ag/MD/K_72_H2O_CO2_SS_IP/slow_growth/K_move 0 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1374.99224801; eV | |||
| 19-Nov-2024 | /Ag/MD/K_72_H2O_CO2/slow_growth/CO2_COOH 1 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1376.50401638; eV | |||
| 19-Nov-2024 | /Ag/MD/Li_72_H2O_CO2/sg/Li_move 1 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1378.36568803; eV | |||
| 19-Nov-2024 | /Ag/MD/Li_72_H2O_SS_IP run | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1378.32120991; eV | |||
| 25-Apr-2024 | /Ag/111/Cs_3_H2O/NEB/CO2+H2O_e_COOH TS | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -257.16476367; eV | |||
| 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/3_6/i112101 0 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -262.86345449; eV | |||
| 25-Apr-2024 | /Ag/cluster_calcs/Cs/6_H2O 6_5600 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -87.61956346; eV | |||
| 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/2_85/CO opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -251.90011195; eV | |||
| 25-Apr-2024 | /Ag/111/K_3_H2O/CO2 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -257.79969429; eV | |||
| 19-Nov-2024 | /Ag/MD/Li_72_H2O_CO2/sg/CO2_COOH 4 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1378.13050590; eV |
Results 92181-92190 of 92323 (Search time: 0.059 seconds).
Discover
Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
- next >