Browsing by Author Almora, Neyvis
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Jan-2017 | ADS_of_2-propanol_on_Au55(Ph2PO4)27 | Almora, Neyvis | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -4487.37094760; eV | |||
 | 23-Jan-2017 | ADS_of_acetone_on_Au55(Ph2PO)27 | Almora, Neyvis | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -4478.90346460; eV | |||
 | 23-Jan-2017 | ADS_of_acrolein_on_Au55(Ph2PO)27 | Almora, Neyvis | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -4471.11335139; eV | |||
 | 23-Jan-2017 | ADS_of_prop-2-en-1-ol_on_Au55(Ph2PO)27 | Almora, Neyvis | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -4478.85432382; eV | |||
 | 23-Jan-2017 | ADS_of_propanal_on_Au55(Ph2PO)27 | Almora, Neyvis | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -4478.52481309; eV | |||
 | 14-Jul-2015 | Adsorption_of_ClC6H4NH2_on_c-Pt | Almora, Neyvis | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | - | - | -1724.16014645; eV | |||
 | 14-Jul-2015 | Adsorption_of_ClC6H4NH2_on_Lindlar | Almora, Neyvis | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | - | - | -527.62904970; eV | |||
 | 14-Jul-2015 | Adsorption_of_ClC6H4NH2_on_Pt(111) | Almora, Neyvis | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | - | - | -532.51116317; eV | |||
 | 14-Jul-2015 | Adsorption_of_ClC6H4NO2_on_c-Pt | Almora, Neyvis | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | - | - | -1725.31315030; eV | |||
 | 14-Jul-2015 | Adsorption_of_ClC6H4NO2_on_Lindlar | Almora, Neyvis | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | - | - | -530.38511769; eV | |||
 | 14-Jul-2015 | Adsorption_of_ClC6H4NO2_on_Pt(111) | Almora, Neyvis | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | - | - | -534.52984167; eV | |||
 | 6-Apr-2017 | Adsorption_of_nitrobenzene | Almora, Neyvis | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | - | |||
 | 6-Apr-2017 | Adsorption_of_nitrobenzene_on_PtNP-_N(CH3)3CH2OH_H2PO4_+_H3O+ | Almora, Neyvis | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -5859.87531054; eV | |||
 | 23-Jan-2017 | Autocatalytic_hydrogenation_of_acetone_on_Au55 | Almora, Neyvis | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -222.43813983; eV | |||
 | 23-Jan-2017 | H2_dissociation_on_Au55 | Almora, Neyvis | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -168.43885835; eV | |||
 | 23-Jan-2017 | NEB_of_2-prop-2en-1-ol_on_AuNP-SPO | Almora, Neyvis | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -4479.18656473; eV | |||
 | 23-Jan-2017 | NEB_of_2-propanol_on_AuNP-SPO | Almora, Neyvis | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -4487.49890839; eV | |||
 | 6-Apr-2017 | NEB_of_H2_on_PtNP-HHDMA-w | Almora, Neyvis | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -5773.04879662; eV | |||
 | 23-Jan-2017 | NEB_of_propanal_on_AuNP-SPO | Almora, Neyvis | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -4479.18656473; eV | |||
 | 6-Apr-2017 | Pt(111) | Almora, Neyvis | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Single point | - | - | -856.47248203; eV |