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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CH2CHO/phonopy 0010.001 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -160.93028745; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CH2CHO/phonopy 0011.002 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -160.92965792; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CH2CHO/phonopy 0012.001 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -160.92989966; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CH2CHO/phonopy 0009.002 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -160.93015536; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CH2CHO/phonopy 0010.002 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -160.93067142; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CH2CHO/phonopy 0012.002 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -160.92995987; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CH2CHO/phonopy 0009.001 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -160.93052748; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CH2CHO/phonopy 0011.001 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -160.93071605; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CH2OH/phonopy 029 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -152.16981325; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CCO/phonopy 009 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -149.43571216; eV |
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Subject
- 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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