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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 2-Dec-2025 | /In-models/Slabs-In(OH)3-adsorption/ZrO2 In(OH)₃-m-ZrO₂-s4 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -489.76763312; eV | |||
 | 14-May-2025 | /Ni_F_Ni_1/110_001/2_layer/i231102 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -552.28518376; eV | |||
 | 14-May-2025 | /Ni_F_Ni_1/110_001/2_layer/i240102 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -548.77472071; eV | |||
 | 14-May-2025 | /Ni_F_Ni_1/110_001/2_layer/i240101 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -548.59691443; eV | |||
 | 14-May-2025 | /Ni_F_Ni_1/110_001/2_layer/i241101 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -555.73049142; eV | |||
 | 2-Jul-2025 | /bulk/nosoc nosoc | Benzidi, Hind | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 13:31:30) complex | Single point | DFT | - | -536.19796329; eV | |||
 | 2-Dec-2025 | /Oxygen-vacancies/In(OH)3-MO2-slabs/In(OH)3-HfO2/Surface In(OH)₃-m-HfO₂-vac-s2 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -508.00852906; eV | |||
 | 2-Dec-2025 | /Oxygen-vacancies/In@MO2-slabs/In@HfO2/Subsurface In@m-HfO₂-vac-s3 | Ritopecki, Milica | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -458.60755438; eV | |||
 | 14-May-2025 | /Ni_F_Ni_1/110_001/2_layer/i341204 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -565.14719104; eV | |||
 | 14-May-2025 | /Ni_F_Ni_1/111_001_2/0/i101101 opt | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only | Geometry optimization | DFT | - | -412.85297010; 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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