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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/In(OH)3-m-ZrO2 In(OH)₃-m-ZrO₂-i06c_1 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1884.18431069; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/In(OH)3-m-ZrO2 In(OH)₃-m-ZrO₂-i06a | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1884.06165629; eV | |||
 | 20-May-2025 | opt_²cyc-II | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -1014.35821029; Eh | |||
 | 20-May-2025 | opt_cyc-III | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -1312.22393369; Eh | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/In(OH)3-m-HfO2 In(OH)₃-m-HfO₂-i01 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1955.08965945; eV | |||
 | 2-Dec-2025 | /Reaction-paths/Adsorbed-hydroxylated-species/In(OH)3-t-ZrO2 In(OH)₃-t-ZrO₂-i12 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1869.42742917; eV | |||
 | 20-May-2025 | sp_cyc-III | Rocha Guimaraes, Ana Beatriz | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | DEF2TZVPP | -1313.1092455; Eh | |||
 | 2-Jul-2025 | /termination/A1_term/H2 H2 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only | Single point | DFT | - | -6.26175273; eV | |||
 | 16-Jan-2026 | /FG_dataset/oximes/cd/0001 cd-49Y6-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -119.72026655; eV | |||
 | 16-Jan-2026 | /FG_dataset/oximes/ru/0001 ru-13Y1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -457.51749047; eV |
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- 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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