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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2026 | /FG_dataset/group3N/au/111 au-49N4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -228.64755959; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/au/111 au-49N3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -228.63351833; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/pt/111 pt-6601-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -359.89968610; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/ag/111 ag-13N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 26-Aug-2024 | pyrrole_phenyl_ethynyl_HLT_b3lyp_6311Gdp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -2474.7977201; Eh | |||
 | 6-Sep-2024 | /B3LYP/PMo P01Mo06O22-1H | Buils, Jordi | ADF; 2019 | Single point | B3LYP | TZP | - | |||
 | 19-Nov-2024 | /Ag/MD/Cs_72_H2O_CO2/slow_growth/CO2_COOH 3 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1319.43777638; eV | |||
 | 19-Nov-2024 | /Ag/MD/Cs_72_H2O_CO2/slow_growth/CO2_COOH 1 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1371.88687057; eV | |||
 | 19-Nov-2024 | /Ag/MD/Cs_72_H2O_CO2/slow_growth/CO2_COOH 2 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1372.07770067; eV | |||
 | 19-Nov-2024 | /Ag/MD/Li_72_H2O_CO2/sg/CO2_COOH 3 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only | Ab-Initio Molecular Dynamics | DFT | - | -1377.93222728; eV |
Results 80751-80760 of 104124 (Search time: 0.054 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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