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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Jun-2024 | /Intermediates/Ag/100 C4H9NO2_7 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -214.65084181; eV | |||
 | 25-Jun-2024 | /Intermediates/Ni/100 C2H4O3 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -299.44324203; eV | |||
 | 25-Jun-2024 | /Intermediates/Ni/100 C4H10S | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -324.75044192; eV | |||
 | 25-Jun-2024 | /Intermediates/Ag/100 C3H6O | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -178.98405560; eV | |||
 | 18-Jun-2024 | /Transition_states/Ru/0001 1122+0000-1021+0101 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Improved Dimer Method | DFT | - | -343.37093251; eV | |||
 | 25-Jun-2024 | /Intermediates/Cd/0001 H3N_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 25-Jun-2024 | /Intermediates/Cu/110 H2N | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | - | |||
 | 23-Jul-2025 | /TiO2(110)/CxHyO2-3/Acetic-acid/top_M5c config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1129.40679431; eV | |||
 | 22-Apr-2024 | /FASnI3/orthorhombic-3/PBEsol HSE06-SOC | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Single point | DFT | - | -273.55298931; eV | |||
 | 26-Aug-2024 | geom187_nox2_w7_LLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(D) | -1182.0195046; Eh |
Results 72811-72820 of 104128 (Search time: 0.041 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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