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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-SOL NF-SOL-R2 | Tolbatov, Iogann | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -548.076160296; Eh | |||
 | 29-Aug-2024 | /NF-SOL NF-SOL-P1 | Tolbatov, Iogann | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -76.4670027177; Eh | |||
 | 19-Mar-2026 | /AsMoW As01Mo03W06O34-3H-iso-241993 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -14.50211024; Eh | |||
| 19-Mar-2026 | /AsMoW As01Mo03W06O34-1H-iso-51 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -14.44898317; Eh | |||
 | 19-Nov-2024 | /Ag/MD/Cs_72_H2O_CO2/slow_growth/Cs_move 2_5 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1345.30984441; eV | |||
 | 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 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/Cs_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 | - | -1342.50673642; eV | |||
 | 19-Nov-2024 | /Ag/MD/Cs_72_H2O_CO2/slow_growth/Cs_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 | - | -1342.60815753; eV | |||
 | 19-Nov-2024 | /Ag/MD/Cs_72_H2O_CO2/slow_growth/Cs_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 | - | -1289.85740070; eV |
Results 77271-77280 of 104126 (Search time: 0.046 seconds).
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- 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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