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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Feb-2026 | /Cu/phonopy_simulation/c1/CH2OH/phonopy 0010_001 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -152.17887841; eV | |||
 | 2-Feb-2026 | /Cu/phonopy_simulation/c1/CH2OH/phonopy 0009_001 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -152.17897906; eV | |||
 | 2-Feb-2026 | /Cu/phonopy_simulation/c1/CH2OH/phonopy 0009_002 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -152.17915424; eV | |||
 | 2-Feb-2026 | /Cu/phonopy_simulation/c1/CH2OH/phonopy 0010_002 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -152.17917406; eV | |||
 | 2-Feb-2026 | /Cu/phonopy_simulation/c1/CH2OH/phonopy 0011_001 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -152.17893551; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CHCOH/phonopy 018 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -156.23265789; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CHCOH/phonopy 021 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -156.23493102; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CHCOH/phonopy 014 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -156.23478733; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CHCOH/phonopy 016 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -156.23433721; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CHCOH/phonopy 017 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -156.23256475; eV |
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- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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