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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/100/HSO4/lsolvf lsolvf | Panja, Suraj | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | Single point | DFT | - | -161.76255919; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CHCOH/phonopy 0012.002 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -156.24949428; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CHCOH/phonopy 0010.001 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -156.23619574; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CHCOH/phonopy 0011.001 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -156.24611062; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CHCOH/phonopy 0012.001 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -156.24262446; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CHCOH/phonopy 0009.001 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -156.23773631; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CHCOH/phonopy 0011.002 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -156.23738861; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CHCOH/phonopy 0008.002 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -156.24280703; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CHCOH/phonopy 0009.002 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -156.23759919; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CHCOH/phonopy 0010.002 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -156.24226708; 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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