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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Jun-2023 | Pt-3xN6-pristine-4xN6-7.20_14 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1962.02596313; eV | |||
 | 30-Jun-2023 | Pt-3xN6-pristine-4xN6-6.77_12 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1962.06111451; eV | |||
 | 30-Jun-2023 | Pt-3xN6-pristine-4xN6-6.31_10 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1962.10676483; eV | |||
 | 30-Jun-2023 | Pt-3xN6-pristine-4xN6-3.95_02 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1962.10680396; eV | |||
 | 11-Sep-2023 | /intermediates-electric-field Cu(111)-6x6-dmphen-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -892.00671025; eV | |||
 | 11-Sep-2023 | /intermediates-electric-field Cu(100)-6x6-dmphen-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -881.03076686; eV | |||
 | 25-Jun-2024 | /Intermediates/Ag/110 C4H8S_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -254.30512014; eV | |||
 | 16-Jan-2026 | /FG_dataset/group2/pd/111 pd-4a14-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -322.34286190; eV | |||
 | 6-Feb-2025 | /Ru(tda)_edp2/anchoring/4H_O_neg/CH_pi 4H_O_neg_L1_CH-pi | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -2075.485035; eV | |||
 | 30-Jun-2023 | /Li2O/111/adatom/Li0 Li0 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -310.98460439; 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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