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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Mar-2026 | /AsTaW As01Ta02W07O31-1H-iso-30840 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -13.29452197; Eh | |||
| 26-Aug-2024 | geom59_nox2_w8_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1258.4558386; Eh | |||
| 26-Aug-2024 | geom16_nox_w11_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1164.2886073; Eh | |||
 | 6-Sep-2024 | /PBE/Nb Nb03O10-1H | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -4.69385641; Eh | |||
 | 18-Jun-2024 | /Transition_states/Rh/111 1122+0000-1011+0111 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Improved Dimer Method | DFT | - | - | |||
 | 18-Jun-2024 | /Transition_states/Rh/111 1111-1101+0011 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 23-Jul-2025 | /TiO2(110)/Imines/Propan-2-imine/bridge_Obr config_2 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1142.85775950; eV | |||
| 19-Mar-2026 | /Mo Mo09O38-14H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
| 19-Mar-2026 | /Mo Mo02O10-8H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
| 19-Mar-2026 | /Mo Mo02O07-1H-iso-0 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | - |
Results 76561-76570 of 104126 (Search time: 0.044 seconds).
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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
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