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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Aug-2024 | /NF-BM NF-BM-P1 | Tolbatov, Iogann | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -76.4634843278; Eh | |||
 | 19-Nov-2024 | /Ag/MD/Cs_72_H2O_CO2/slow_growth/CO2_COOH 5 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1370.11099165; eV | |||
 | 19-Nov-2024 | /Ag/MD/Cs_72_H2O_CO2/slow_growth/CO2_COOH 3 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1319.43777638; eV | |||
 | 19-Nov-2024 | /Ag/MD/Cs_72_H2O_CO2/slow_growth/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 | - | -1319.72988341; eV | |||
 | 19-Nov-2024 | /Ag/MD/Cs_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 | - | -1371.88687057; eV | |||
 | 19-Nov-2024 | /Ag/MD/Cs_72_H2O_CO2/slow_growth/CO2_COOH 2 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1372.07770067; eV | |||
 | 19-Nov-2024 | /Ag/MD/Li_72_H2O_CO2/sg/CO2_COOH 3 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1377.93222728; 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 | |||
 | 19-Nov-2024 | /Ag/MD/Li_72_H2O_CO2/sg/CO2_COOH 5 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1377.80650086; eV | |||
 | 19-Nov-2024 | /Ag/MD/Li_72_H2O_CO2 run | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1378.52438489; eV |
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- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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