Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Jul-2025 | /termination/A_term/H_UP H_UP | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1072.69809894; eV | |||
 | 2-Jul-2025 | /termination/A_term/MH MH | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -1067.75310057; eV | |||
 | 16-Jan-2026 | /slab/Pt7_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt07/4x4/3d_to_quasi_flat_6/new_fix_model/5Ov_bulk_different_Ov_number/3l_166+72+77+141+175/sampling/1ce3/sec/ce3_46/chgs chgs | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1516.20172853; eV | |||
| 16-Jan-2026 | /slab/Pt7_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt07/4x4/3d_to_quasi_flat_6/new_fix_model/3Ov_bulk/3l_166+72+77/sampling/1ce3/sec/ce3_30/chgs chgs | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1530.26481905; eV | |||
| 16-Jan-2026 | /slab/Pt7_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt07/4x4/3d_to_quasi_flat_6/new_fix_model/1Ov_bulk/3l_166/sampling/2ce3/sec/ce3_46_64/chgs chgs | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Single point | DFT | - | -1545.55812007; eV | |||
 | 20-May-2025 | ts_CF3_addition_to_radical_interm_Cl_4-phenyl-1-butene | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | DEF2SVP | -1185.38474050; Eh | |||
 | 20-May-2025 | ts_CF3_addition_to_internal_carbon_4-phenyl-1-butene | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | DEF2SVP | -725.348646043; Eh | |||
 | 16-Jan-2026 | /FG_dataset/oximes/ru/0001 ru-49Y5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -507.11785404; eV | |||
 | 20-May-2025 | ts_CF3_addition_to_phenyl_ring_4-phenyl-1-butene | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | DEF2SVP | -725.347603140; Eh | |||
 | 20-May-2025 | ts_CF3_addition_to_4-phenyl-1-butene | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | UB3LYP | DEF2SVP | -725.352167195; Eh |
Results 91341-91350 of 103928 (Search time: 0.05 seconds).
Discover
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
- next >