1. Barcelona Supercomputing Center

Search        

Current filters:
Start a new search
Add filters:

Use filters to refine the search results.

Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-4wat 4H2O+W2O8H4-pNPP-TransitionStateSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-10.99910219; Eh
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-2wat H20+Mo-2w-TSSanchez-Gonzalez, AngelADF; 2018Transition stateBP86TZP-9.74952289; Eh
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-Isomer-4wat H2O+MoIsomer-4W-TSSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-10.86188989; Eh
thumbnail.jpeg13-Jan-2021/W5-Substrate-Assisted-Mech W2O15-2NPP-H20-4wat-TSSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-18.48646305; Eh
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-3wat 3H2O+W2O8H4-pNPP-TransitionStateSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-10.44695948; Eh
thumbnail.jpeg13-Jan-2021/No-Catalysis-Substrate-Assisted-Mech/0_water_extra_molecules p-NphenPhos-TsSanchez-Gonzalez, AngelADF; 2018Transition stateBP86TZP-5.25262062; Eh
thumbnail.jpeg13-Jan-2021/No-Catalysis-Solvent-Assisted-Mech p-NphenPhos-Ts-SolvAs+4watSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-7.42127038; Eh
thumbnail.jpeg13-Jan-2021/Mo2-Substrate-Assited-Mech/Mo2-0wat H20+Mo-0W-TSSanchez-Gonzalez, AngelADF; 2018Transition stateBP86TZP-8.66496900; Eh
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-2wat 2H2O+W2O8H4-pNPP-TransitionStateSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-9.90657071; Eh
thumbnail.jpeg13-Jan-2021/W2-Substrate-Assisted-Mech/W2-Isomer-4wat H2O-W2Isomer-4Wat-TSSanchez-Gonzalez, AngelADF; 2019Transition stateBP86TZP-11.01442209; Eh
Results 1-10 of 20 (Search time: 0.002 seconds).

Discover

Program name
Method