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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/017 017 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -152.16975570; eV | |||
 | 2-Feb-2026 | /Cu/phonopy_simulation/c1/CH2OH/phonopy/011 011 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -152.17080090; eV | |||
 | 2-Feb-2026 | /Cu/phonopy_simulation/c1/CH2OH/phonopy/010 010 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -152.17042369; eV | |||
 | 2-Feb-2026 | /Cu/phonopy_simulation/c1/CH2OH/phonopy/009 009 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -152.17058969; eV | |||
 | 2-Feb-2026 | /Cu/phonopy_simulation/c1/CH2OH/phonopy/013 013 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -152.16987495; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CHCOH/phonopy 001 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -156.23302549; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CHCOH/phonopy 002 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -156.23292175; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CHCOH/phonopy 003 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -156.23328963; eV | |||
 | 2-Feb-2026 | /Cu/111/SO4/BTT/freq freq | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -321.09631629; eV | |||
 | 2-Feb-2026 | /Cu/111/SO4/TTT/lsolvf lsolvf | Panja, Suraj | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Single point | DFT | - | -321.21083104; 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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