Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Apr-2019 | /Methoxycarbonylation_of_MC2_to_BC BC_100 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1735.12489364; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MC2_to_BC BC_110 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1650.54581792; eV | |||
 | 28-Nov-2017 | ss-AuPd-0000 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex | Geometry optimization | - | - | -176.23670845; eV | |||
 | 30-Jun-2020 | g322304 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -45.73310501; eV | |||
 | 30-Jun-2020 | g341104 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -47.32553635; eV | |||
 | 30-Jun-2020 | g340106 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -39.98185964; eV | |||
 | 23-Aug-2018 | /ni4p3_ni5p4/ts_methyl_but_ol_P_P_site ts_5_6_2 | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -938.53062872; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MeTDA2_to_MeMC4 Adsorbed_MTDA2_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1309.62743321; eV | |||
 | 17-Apr-2019 | /Methoxycarbonylation_of_MC2_to_BC TSmethox_111 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Improved Dimer Method | DFT | - | -1371.06163044; eV | |||
 | 8-Jun-2020 | /MC2_to_BC TS1 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1335.49702340; eV |
Results 3941-3950 of 104079 (Search time: 0.006 seconds).
Discover
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
- next >