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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Nov-2024 | 06-TpF27-Int-I | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4710.14324827; Eh | |||
 | 12-Aug-2024 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CH2CHCO opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -481.07957233; eV | |||
 | 12-Aug-2024 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH2COCH2 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -464.52513093; eV | |||
 | 12-Aug-2024 | /Ni_F_Ni_1/111_001/1_layer/adsorption/CO opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -366.61764364; eV | |||
 | 28-Aug-2024 | fl_rad_MeButa | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) | -771.202538664; Eh | |||
| 28-Aug-2024 | fl_rad_PMMA | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31G(D) | -771.201910568; Eh | |||
 | 12-Aug-2024 | /Ni_F_Ni_1/111_001/3_layer/adsorption/CH3CH2O opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -525.64777459; eV | |||
 | 12-Aug-2024 | /Ni_F_Ni_1/111_001/3_layer/adsorption/CH3CHOH opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -525.27511111; eV | |||
 | 12-Aug-2024 | /Ni_F_Ni_1/111_001/3_layer/adsorption/CO opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -498.60257224; eV | |||
 | 12-Aug-2024 | /Ni_F_Ni_1/111_001/3_layer/adsorption/slab opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -481.77867331; eV |
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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