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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Feb-2018 | /SpinOrbit/LaPr_NoLigands/Inv Inv | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /B3LYP/PrGd_NoLigands/Inv Inv | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /B3LYP/PrGd_NoLigands/Exp Exp | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /B3LYP/LaPr/Inv Inv | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 8-May-2019 | /MnN4-H2O MnN4-H2O-CO2H | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -693.31281823; eV | |||
 | 1-Feb-2018 | VO2P2O7_surface | López, Núria | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -1662.29459193; eV | |||
 | 7-Feb-2018 | /SpinOrbit/PrLu_NoLigands/Inv/Mixing Mixing | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /B3LYP/LaPr_NoLigands/Exp/Restart Restart | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /SpinOrbit/PrGd_NoLigands/Inv Inv | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /BP_Opt/PrGd/Inv/Restart Restart | González Fabra, Joan | ADF; 2017 | Geometry optimization | DFT | TZP | - |
Results 13011-13020 of 103806 (Search time: 0.011 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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