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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2020 | Odes-CuₘOₙ₋₁-site-7-sol-off | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1787.79908111; eV | |||
 | 5-May-2020 | Odes-CuₘOₙ₋₁-site-5-sol-off | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1800.50348251; eV | |||
 | 5-May-2020 | Odes-CuₘOₙ₋₁-site-4-sol-off | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1799.66656112; eV | |||
 | 5-May-2020 | Odes-CuₘOₙ₋₁-site-6-sol-off | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex | Geometry optimization | DFT | - | -1800.38034327; eV | |||
 | 19-Jan-2022 | /benchmark-defects-OH 2OH-doped-Ni(100)-3x3-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -412.17845473; eV | |||
 | 19-Jan-2022 | /benchmark-defects-OH 4OH-doped-Ni(100)-3x3-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -426.24005478; eV | |||
 | 19-Jan-2022 | /benchmark-defects-OH 3OH-doped-Ni(100)-3x3-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -420.84162288; eV | |||
 | 18-Feb-2021 | /DiMethylSulfoxide Py | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -248.260231976; Eh | |||
 | 27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(211)-CO-v Vacancy_with_2CO | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -287.24816763; eV | |||
 | 27-Apr-2020 | /Ni_nanoparticle-dens_CO/Ni(211) Ni(211)-co_12_12ML | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -442.87092578; eV |
Results 16181-16190 of 103542 (Search time: 0.01 seconds).
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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
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