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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Nov-2024 | /Ag/MD/Li_72_H2O_CO2/sg/Li_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 | - | -1379.28919205; eV | |||
 | 19-Nov-2024 | /Ag/MD/Li_72_H2O_CO2/sg/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 | - | -1378.44878358; 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_CO2/sg/Li_move 3 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1377.31606395; eV | |||
 | 19-Nov-2024 | /Ag/MD/Li_72_H2O_CO2/sg/Li_move 2 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1377.92972833; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/K_SS_IP/5_H2O 5_7800 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.24527465; eV | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/K_SS_IP/5_H2O 5_8100 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -73.05749087; eV | |||
 | 10-Sep-2025 | GDS05_freq | Dias da Silva, Gabriela | Gaussian; 09; EM64L-G09RevC.01 | Single point Structure | RB3LYP | GEN | - | |||
 | 10-Sep-2025 | /System_S_with_the_silyl_group_ Sc | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1984.37985729; Eh | |||
 | 10-Sep-2025 | /System_S_with_the_silyl_group_ STS1 | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1984.35550441; Eh |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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