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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2026 | /slab/Pt7_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt07/4x4/3d_4_5/new_fix_model/ori/sampling/1ce3/sec/ce3_31/chgs/co_ads/with_magmom/2 2 | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -1566.73649661; eV | |||
| 16-Jan-2026 | /slab/Pt7_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt07/4x4/3d_4_5/new_fix_model/ori/sampling/1ce3/sec/ce3_31/chgs/co_ads/with_magmom/4 4 | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -1566.20081663; eV | |||
| 16-Jan-2026 | /slab/Pt7_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt07/4x4/3d_4_5/new_fix_model/ori/sampling/1ce3/sec/ce3_31/chgs/co_ads/with_magmom/1 1 | Li, Lulu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -1567.54693962; eV | |||
 | 16-Jan-2026 | /FG_dataset/group2/ag/111 ag-4a11-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -205.88006615; eV | |||
 | 16-Jan-2026 | /FG_dataset/group2/ag/111 ag-4a02-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -199.38977694; eV | |||
 | 16-Jan-2026 | /FG_dataset/group2/ag/111 ag-4a01-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -199.37146072; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/Gibbs-free-energy-corrections/In(OH)3-t-ZrO2 In(OH)₃-t-ZrO₂-r0809 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Frequencies | DFT | - | -1871.14760232; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Incorporated-In/In@t-ZrO2 In@t-ZrO₂-r06a06c | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -471.11455390; eV | |||
 | 2-Dec-2025 | /Band-gap-characterization/HSE03 m-HfO₂-bulk | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -132.69126806; eV | |||
 | 16-Jan-2026 | /FG_dataset/group2/ir/111 ir-2611-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -454.75023792; 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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