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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Jul-2025 | /TiO2(110)/Amides/Formamide/hollow_M5c-Oip config_2 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1118.14753107; eV | |||
 | 23-Jul-2025 | /TiO2(110)/Amides/Acetamide/top_Obr config_3 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1133.95768299; eV | |||
 | 23-Jul-2025 | /TiO2(110)/Amides/Formamide/bridge_Obr config_2 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1117.24067357; eV | |||
 | 2-Dec-2025 | /Zn-substitution Zn_pore | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -239.08206382; eV | |||
 | 2-Dec-2025 | /Zn-substitution Zn_cav | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -243.61181721; eV | |||
 | 2-Jul-2025 | /Defects_222/sni1/Snin1_+2 Snin1_+2 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -4215.21430999; eV | |||
 | 16-Jan-2026 | /FG_dataset/oximes/pd/111 pd-49Y5-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -325.85478233; eV | |||
 | 16-Jan-2026 | /FG_dataset/oximes/pd/111 pd-49Y6-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -325.46570766; eV | |||
 | 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CH2CHCO lsolv_off | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -481.18668624; eV | |||
 | 14-May-2025 | /Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CH2CHCO lsolv_on | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex | Single point | DFT | - | -482.27576388; eV |
Results 91211-91220 of 103529 (Search time: 0.051 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 >