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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-May-2024 | /Ag/110/K_3_H2O/NEB/H2O_e_H neb | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -230.64457713; eV | |||
 | 19-Nov-2024 | /Ag/111/Li_3_H2O/HCOOH freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -266.48817225; eV | |||
 | 25-Apr-2024 | /Ag/110/no_cation/CO sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -199.08959247; eV | |||
 | 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 | |||
 | 1-May-2024 | /Ag/111/Cs_3_H2O/NEB/COOH+H2O_e_CO neb | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -261.07454527; eV | |||
 | 19-Nov-2024 | /Ag/111/Ba_3_H2O/NEB/CO2+H2O_e_COOH neb | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -259.95151693; eV | |||
 | 25-Apr-2024 | /Ag/111/Cs_3_H2O/NEB/CO2+H2O_e_COOH freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -257.16391425; eV | |||
 | 25-Apr-2024 | /Ag/100/K_3_H2O/NEB/COOH+H2O_e_CO TS | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -256.54918146; eV | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/2_85/CO2 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -260.15816403; eV | |||
 | 25-Apr-2024 | /Ag/110/K_3_H2O/NEB/H2O_e_H TS | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -229.38863547; eV |
Results 93541-93550 of 93712 (Search time: 0.054 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 >