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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2026 | /FG_dataset/oximes/cd/0001 cd-13Y1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -69.51619977; eV | |||
 | 16-Jan-2026 | /slab_pt13/Pt13_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt13/flat/4x4_slab/ads_1/new_fix_model/ori/sampling/1ce3/sec/ce3_16/chgs/co_ads/9 9 | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -1600.62732804; eV | |||
 | 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/COOH lsolv_off | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -442.13677242; eV | |||
 | 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/COOH freq | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -442.04887422; eV | |||
 | 2-Jul-2025 | /Defects_222/vsn/V_Sn_2 V_Sn_2 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -4215.41299192; eV | |||
 | 16-Jan-2026 | /FG_dataset/oximes/ni/111 ni-49Y5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -334.91560553; eV | |||
 | 14-May-2025 | /Ni_F_Ni_1/110_001/2_layer/i221101 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -548.32877087; eV | |||
 | 14-May-2025 | /Ni_F_Ni_1/110_001/2_layer/i101101 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -532.24761010; eV | |||
 | 14-May-2025 | /Ni_F_Ni_1/110_001/2_layer/i120101 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -532.02527435; eV | |||
 | 2-Jul-2025 | /Defects_222/defect_222/def_vpea def_vpea | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -7009.19913321; eV |
Results 91891-91900 of 106051 (Search time: 0.054 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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