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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Jun-2022 | TSo | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -1445.9580147; Eh | |||
 | 18-Jun-2024 | /Transition_states/Pd/111 1401-1301 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | - | |||
 | 6-Sep-2023 | /Adsorptions/Zn₅Cu₈/HCOO-Zn₅Cu₈-configurations HCOO-Zn₅Cu₈-conf8 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -245.34077583; eV | |||
 | 6-Feb-2025 | /Ru(tda)_edp2/anchoring/2H_O_neg/pi_pi 2H_O_neg_L1_pi-pi | Nicaso, Marco | AMS; 2021.101; r94406 | Geometry optimization | BP86 | DZP; TZP | -2076.472149; eV | |||
 | 29-Jun-2020 | g461101 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -64.12850095; eV | |||
 | 11-Sep-2023 | /intermediates-electric-field Cu(111)-6x6-Cu(dmphen)-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -890.87150164; eV | |||
 | 25-Jun-2024 | /Intermediates/Ag/110 C4H10N2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -274.33740560; eV | |||
 | 25-Jun-2024 | /Intermediates/Cu/110 C4H8O3 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -338.55781827; eV | |||
 | 25-Jun-2024 | /Intermediates/Ni/110 C2H6S_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -414.85016282; eV | |||
 | 25-Jun-2024 | /Intermediates/Pd/110 C10H8 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -477.92271635; eV |
Results 28711-28720 of 103542 (Search time: 0.017 seconds).
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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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