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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 As01Ta07W02O34-3H-iso-92461 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -15.44272708; Eh | |||
 | 19-Mar-2026 | /AsTaW As01Ta01W08O31-1H-iso-18 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -13.15378707; Eh | |||
 | 23-Jul-2025 | /TiO2(110)/CxHyO/Formaldehyde/hollow_M5c-Obr config_2 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1104.57113994; eV | |||
 | 23-Jul-2025 | /TiO2(110)/CxHyO/Formaldehyde/top_M5c config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1104.27843175; eV | |||
 | 23-Jul-2025 | /TiO2(110)/CxHyO/Formaldehyde/top_M5c config_2 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1104.54775281; eV | |||
 | 23-Jul-2025 | /TiO2(110)/CxHyO/Formaldehyde/top_Obr config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1103.87795177; eV | |||
 | 19-Mar-2026 | /AsTaW As01Ta05W04O34-2H-iso-163490 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -15.19534261; Eh | |||
 | 19-Mar-2026 | /AsTaW As01Ta03W06O31-3H-iso-25203 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -13.46456271; Eh | |||
 | 19-Mar-2026 | /AsTaW As01Ta06W06O40-1H-iso-263692813 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -17.87314233; Eh | |||
 | 19-Mar-2026 | /AsTaW As01Ta03W03O22-1H-iso-362 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -9.61871611; Eh |
Results 104541-104550 of 104583 (Search time: 0.064 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
- 3954 Copper
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