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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_160 disp_160 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.62212075; eV | |||
| 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_028 disp_028 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.61928104; eV | |||
| 26-Aug-2024 | geom10_ee | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RBP86 | 6-31G | -6614.7092132; Eh | |||
 | 16-Jan-2026 | /FG_dataset/amidines/ir/111 ir-4aZe-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -499.29995187; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3S/pd/111 pd-24S1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -280.15605416; eV | |||
| 7-Apr-2026 | /Physisorbed-model Closed-shell-singlet | Hosseini, Farzaneh; Bo, Carles; Solé Daura, Albert | AMS; 2021.101; r94406 | Geometry optimization | PBE | - | -1281.764802; eV | |||
| 7-Apr-2026 | /Chemisorbed-model Open-shell_Triplet | Hosseini, Farzaneh; Bo, Carles; Solé Daura, Albert | AMS; 2021.101; r94406 | Geometry optimization | PBE | - | -1265.723732; eV | |||
| 7-Apr-2026 | /Chemisorbed-model Closed-shell_Singlet | Hosseini, Farzaneh; Bo, Carles; Solé Daura, Albert | AMS; 2021.101; r94406 | Geometry optimization | PBE | - | -1265.665291; eV | |||
| 7-Apr-2026 | /Chemisorbed-model Open-shell_Singlet | Hosseini, Farzaneh; Bo, Carles; Solé Daura, Albert | AMS; 2021.101; r94406 | Geometry optimization | PBE | - | -1265.726776; eV | |||
| 19-Mar-2026 | /Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag-4S 2FF-Ag-4S(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -351.19336386; eV |
Results 73041-73050 of 104128 (Search time: 0.047 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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