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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ru/NoH/co2rr/OH OH | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -522.99949892; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Cu/hollowti hollowti | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -544.65755255; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/O14/Cu/topo topo | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -543.48189822; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ru/topm topm | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -516.76483970; eV | |||
| 14-May-2026 | /MXene_paper/Ti3C2O2_calculations/3_Ti_vac/Ru/topc topc | George, Gibu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -515.96640389; eV | |||
| 19-May-2026 | /6MCCs/Substituent_number (2a-2p)/6MCC_TriMethyl 2+1 (2m) ts2rop | Villar-Yanez, Alba | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | wb97xd | 6-311G(D,P) | -1784.91751034; Eh | |||
| 19-May-2026 | /6MCCs/Bicyclic_Carbonates (2ac-2ai)/Bicyc_Ph_ODMS (2ai) a2_ts2prop | Villar-Yanez, Alba | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | wb97xd | 6-311G(D,P) | -3445.86588627; Eh | |||
| 8-Jun-2026 | Au_211_formate_precursor | D'Anania, Olga | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -284.53794734; eV | |||
| 8-Jun-2026 | Au_211_CO2_linear | D'Anania, Olga | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -286.10183410; eV | |||
| 8-Jun-2026 | Au_211_surface | D'Anania, Olga | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -262.90813565; eV |
Results 103461-103470 of 103542 (Search time: 0.068 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 >