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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2023 | /M_S_SACs/M_sq_C5S2_d1/Ag_sq_C5S2_d1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -631.69974434; eV | |||
 | 6-Feb-2025 | /Ru(tda)_edp2/anchoring/4H_O_neg/pi_pi 4H_O_neg_L1_pi-pi | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -2076.063665; eV | |||
 | 11-Sep-2023 | /intermediates-electric-field Cu(100)-6x6-Cu(dmphen)-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -880.56799936; eV | |||
 | 11-Sep-2023 | /intermediates-electric-field Cu(100)-6x6-Cu(dmphen)-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -880.41483986; eV | |||
 | 11-Sep-2023 | /intermediates-electric-field Cu(100)-6x6-dmphen-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -880.12121220; eV | |||
 | 11-Sep-2023 | /intermediates Cu(111)-6x6-Cu(dmphen) | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -891.03916055; eV | |||
 | 11-Sep-2023 | /intermediates Cu(711)-1x6-dmphen | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -714.71544062; eV | |||
 | 30-Jun-2023 | /Li2O/111/adatom/NEB NEB | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -316.04405793; eV | |||
 | 24-Apr-2020 | B-defect_bdef-sub2 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -3722.71341774; eV | |||
 | 24-Apr-2020 | B-defect_bdef-sub | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -3722.19562668; eV |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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