Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Jul-2021 | V05O16_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.98742667; Eh | |||
 | 1-Oct-2021 | Cu_tfmvs_CO2_m | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | TZVP | -3804.47713164; Eh | |||
 | 2-Mar-2021 | /Tungsten/W12O42_2H W12O42_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -18.47941202; Eh | |||
 | 2-Mar-2021 | /Tungsten/W12O42_1H W12O42_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -18.41307025; Eh | |||
 | 2-Mar-2021 | /Tungsten/W12O40_1H_a W12O40_1H_a | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 2-Mar-2021 | /Tungsten/W12O40_0H_a W12O40_0H_a | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | |||
 | 29-Jul-2021 | Ta6O19_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -9.10238155; Eh | |||
 | 29-Jul-2021 | Ta9O27_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -12.90375977; Eh | |||
 | 1-Jun-2022 | Ru_3xN6_1xC | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1319.75218947; eV | |||
 | 1-Jun-2022 | Ru_2xN6_2xC | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1320.11954471; eV |
Results 58391-58400 of 104126 (Search time: 0.034 seconds).
Discover
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
- next >