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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Jul-2025 | /termination/A_term/MH/ZPE ZPE | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1067.74816942; eV | |||
 | 16-Jan-2026 | /FG_dataset/group2/ag/111 ag-3812-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -189.23369437; eV | |||
 | 20-May-2025 | protonated_bromophthalimide | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3086.38464158; Eh | |||
 | 20-May-2025 | triplet_EDA_complex | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -3847.60212611; Eh | |||
 | 20-May-2025 | N_bromophthalimide | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -3086.00497032; Eh | |||
 | 2-Dec-2025 | /Reaction-paths/Incorporated-In/In@m-ZrO2 In@m-ZrO₂-r0203_2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -463.77171736; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Incorporated-In/In@m-HfO2 In@m-HfO₂-r0809 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -490.18021132; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Incorporated-In/In@t-ZrO2 In@t-ZrO₂-r0304a | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -463.08483605; eV | |||
 | 2-Jul-2025 | /termination/Sn_term/H_ads/bridge_I bridge_I | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -809.80914316; eV | |||
 | 2-Jul-2025 | /termination/Sn_term/H_ads/hollow hollow | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -809.93109031; eV |
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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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