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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-May-2023 | /Adsorptions/Pd CO₂-Pd | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -338.72920526; eV | |||
 | 5-Feb-2024 | /Adsorptions/Cu(111) vdW-CO₂-Cu | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Nov 03 2023 15:27:38) complex | N/A | DFT | - | -269.33309113; eV | |||
 | 5-Feb-2024 | /Adsorptions/Cu(111) vdW-surf-Cu | Morales-Vidal, Jordi | vasp; 6.4.2; 20Jul23 (build Nov 03 2023 15:27:38) complex | N/A | DFT | - | -246.15566238; eV | |||
 | 26-Mar-2024 | SP_L1TSB1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1748.1015787; Eh | |||
 | 2-May-2023 | /In₂O₃-rearrangment/In₂O₃-m-ZrO₂/In₂O₃-m-ZrO₂-configurations In₂O₃-m-ZrO₂-conf5 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2032.93443232; eV | |||
 | 2-May-2023 | /In₂O₃-rearrangment/In₂O₃-m-ZrO₂ In₂O₃-ZrO₂-8vac | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1976.74732097; eV | |||
 | 2-May-2023 | /InPd₂-InOₓ/InPd₂-In₆O₇ InPd₂-In₆O₇-conf3 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -505.15062194; eV | |||
 | 2-May-2023 | /InPd₂-InOₓ/InPd₂-In₆O₇ InPd₂-In₆O₇-conf2 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -507.03945261; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_tr_C5S2/Zn_tr_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -640.41970931; eV | |||
 | 2-May-2023 | /Slab-models In₂O₃(111) | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1094.72650808; eV |
Results 52021-52030 of 104124 (Search time: 0.032 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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