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. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(211) Ni(211)-co_11_12ML | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -430.83694003; eV | |||
 | 24-Jan-2020 | /opt/Co/CH3 fcc2 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -259.46112655; eV | |||
 | 24-Jan-2020 | /opt/Co/C fcc | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -253.89732834; eV | |||
 | 26-Jun-2020 | NiFeNiO4_vc_001_2_Ni_OH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.2; 13949:13950 | Geometry optimization | PBE | Ultrasoft | -145733.625858; eV | |||
 | 8-Jun-2020 | /PU1_methoxycarbonylation PU4 | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2050.20759739; eV | |||
 | 5-May-2020 | 4R-red-CO3-site-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only | Geometry optimization | DFT | - | -1865.62451305; eV | |||
 | 26-Jun-2020 | cube_standard_AFM | Chuong Nguyën, Huu | QuantumEspresso; 6.1; 13369 | Geometry optimization | PBE | Ultrasoft | -119375.203465; eV | |||
 | 27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(211)-CO-v Vacancy_with_6CO | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -353.18731141; eV | |||
 | 27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(211)-CO-v Vacancy_with_1CO | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -270.65734059; eV | |||
 | 8-Jun-2020 | /PU1_methoxycarbonylation TS_methoxycarbonylation | Rellán, Marcos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2049.58719555; eV |
Results 16881-16890 of 103542 (Search time: 0.01 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 >