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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Feb-2024 | /CsSnX3/CsSnI3/Tetragonal PBEsol-SOC | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complex | Single point | DFT | - | -31.29272187; eV | |||
 | 20-Feb-2024 | /MASnX3/MASnCl3/Triclinic PBEsol-SOC-HSE06 | Echeverria, Carlos | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex | N/A | DFT | - | -131.47302817; eV | |||
 | 20-Feb-2024 | /CsSnX3/CsSnI3/Tetragonal PBE-SOC | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complex | Single point | DFT | - | -29.19232610; eV | |||
 | 20-Feb-2024 | /CsSnX3/CsSnI3/Tetragonal PBEsol | Echeverria, Carlos | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex | N/A | DFT | - | -30.26018335; eV | |||
 | 6-Sep-2024 | /B3LYP/Nb Nb06O19-3H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/Nb Nb10O28-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/Nb Nb02O07-2H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/Nb Nb05O16-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 6-Sep-2024 | /B3LYP/Nb Nb06O19-0H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 28-Nov-2024 | /Grand_Canonical Au100_CO3_2H2O_U-0_6 | Ibáñez-Alé, Enric | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | - |
Results 4641-4650 of 101953 (Search time: 0.005 seconds).
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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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