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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Jun-2024 | /Transition_states/Zn/0001 2424-2324 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | - | |||
 | 18-Jun-2024 | /Transition_states/Zn/0001 2101-2001 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - | |||
 | 12-Jul-2024 | /References CO | González Acosta, José Manuel | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -14.77712248; eV | |||
 | 15-Jul-2024 | /Single-Point_SI_Additional ²I_s5 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ DEF2TZVP GENECP | -4116.8176725; Eh | |||
 | 15-Jul-2024 | /Single-Point_SI_Additional ²TS_s17 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ DEF2TZVP GENECP | -4116.7416602; Eh | |||
 | 15-Jul-2024 | /Single-Point_SI_Additional ²TS_s16 | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | CC-PVTZ DEF2TZVP GENECP | -4348.3400684; Eh | |||
 | 5-Sep-2023 | /Adsorptions/Zn₅Cu₈ CH₃O-Zn₅Cu₈ | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -245.56103061; eV | |||
 | 5-Sep-2023 | /Adsorptions/ZnZrOx CH₃O-ZnZrOx | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -465.19289866; eV | |||
 | 5-Sep-2023 | /Adsorptions/Zn₅Cu₈ CO-Zn₅Cu₈ | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -230.65361300; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c3_012/Ir_Fe_N_din6_s_c3_012 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.65928382; eV |
Results 55281-55290 of 104126 (Search time: 0.036 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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