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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jan-2024 | Ta_Int0_Or | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Ta_Int5 | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Nb_TS1_Or | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Ta_Int0 | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Ta_Int1 | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Ta_Int4 | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Ta_Int2 | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | Ta_Int3 | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 13-Apr-2023 | /hydride-formation PdMLPt(111)-(3x3)-K-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -337.96512502; eV | |||
 | 26-Mar-2024 | SP_L3A3 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -2482.6523609; 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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