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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2024 | /BP86/PMo P01Mo05O19-0H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 16-Jan-2026 | /FG_dataset/group3N/zn/0001 zn-4bN7-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -139.60062878; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/zn/0001 zn-4bN2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -140.21744583; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/pd/111 pd-5601-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -309.51301629; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/pd/111 pd-6601-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -318.02012303; eV | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/3_6/i102101b IS_2 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -259.00583689; eV | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/2_1/H_ opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -241.84392476; eV | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/3_1/H_ opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Geometry optimization | DFT | - | -239.78572936; eV | |||
 | 19-Nov-2024 | /Ag/111/K_3_H2O/GC_DFT/3_1/slab lvhar | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -235.60946089; eV | |||
 | 19-Nov-2024 | /Ag/111/Ba_3_H2O/COOH sol_vs37_of | Seemakurthi, Ranga Rohit | vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex | Single point | DFT | - | -263.49149617; eV |
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- 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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