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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/CCH2/phonopy 010 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -148.41670579; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CCH2/phonopy 007 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -148.41674828; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CCH2/phonopy 008 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -148.41760249; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CCH2/phonopy 004 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -148.41972182; eV | |||
 | 5-Feb-2026 | /Cu/Theoretical Raman spectroscopy/CCH2/phonopy 006 | Panja, Suraj | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Single point | DFT | - | -148.41776693; eV | |||
 | 25-Jun-2024 | /Intermediates/Cu/100 C4H10N2_11 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -258.44520399; eV | |||
 | 25-Jun-2024 | /Intermediates/Cu/100 C4H9NO_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -253.46018893; eV | |||
 | 25-Jun-2024 | /Intermediates/Pd/110 C9H7N_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -473.22800002; eV | |||
 | 18-Jun-2024 | /Transition_states/Ru/0001 2411-1111+1301 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Improved Dimer Method | DFT | - | - | |||
 | 25-Jun-2024 | /Intermediates/Os/10m11 H_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - |
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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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