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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2024 | /B3LYP/Mo Mo07O24-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/Mo Mo08O26-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 19-Nov-2024 | /Ag/MD/K_72_H2O_CO2_SS_IP/slow_growth/K_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 | - | -1375.36166786; eV | |||
 | 19-Nov-2024 | /Ag/MD/K_72_H2O_CO2_SS_IP/slow_growth/K_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 | - | -1376.02501636; eV | |||
 | 19-Nov-2024 | /Ag/MD/Cs_72_H2O_CO2/slow_growth/Cs_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 | - | -1290.99321317; 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/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 | - | -1378.06538635; 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 | |||
 | 19-Nov-2024 | /Ag/cluster_calcs/K_SS_IP/5_H2O 5_8300 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -72.99045294; eV | |||
 | 10-Sep-2025 | /System_S_with_the_silyl_group_ Sb | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1984.37036222; Eh |
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Subject
- 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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