Skip navigation
Browse
Communities
& Collections
Browse Items by:
Issue Date
Author
Title
Subject
Sign on to:
Create module
Browse module
Receive email
updates
Edit Profile
Barcelona Supercomputing Center
Search
Search:
All of Browse
BSC host
Chem__Eur__J_
for
Current filters:
Title
Author
Subject
Date Issued
Calculation type
Program name
Method
Basis
Formula
Equals
Contains
ID
Not Equals
Not Contains
Not ID
Title
Author
Subject
Date Issued
Calculation type
Program name
Method
Basis
Formula
Equals
Contains
ID
Not Equals
Not Contains
Not ID
Start a new search
Add filters:
Use filters to refine the search results.
Title
Author
Subject
Date Issued
Calculation type
Program name
Method
Basis
Formula
Equals
Contains
ID
Not Equals
Not Contains
Not ID
previous
1
...
2
3
4
5
6
7
next
Item hits:
Preview
Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-2wat 2H2O+W2O8H4-pNPP-Reactants
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-9.93657870; Eh
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-4wat 4H2O+W2O8H4-pNPP-Reactants
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-11.02146800; Eh
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-4wat 4H2O+W2O8H4-pNPP-Products
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-11.02800406; Eh
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-Isomer-4wat H20+W2Isomer-4Wat_reactants
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-11.03531758; Eh
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-Isomer-4wat H2O-W2Isomer-4Wat-TS
Sanchez-Gonzalez, Angel
ADF; 2019
Transition state
BP86
TZP
-11.01442209; Eh
13-Jan-2021
/POMs Mo2O8H4-ISOMER
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-3.37083890; Eh
13-Jan-2021
/POMs Mo7O24
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-9.92905205; Eh
13-Jan-2021
/No-Catalysis-Substrate-Assisted-Mech/4_water_extra_molecules P-NphenPhos-React+4wat
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-7.45852062; Eh
13-Jan-2021
/No-Catalysis-Substrate-Assisted-Mech/4_water_extra_molecules p-NphenPhos-TS+4wat
Sanchez-Gonzalez, Angel
ADF; 2019
Transition state
BP86
TZP
-7.40709884; Eh
13-Jan-2021
/Mo5-2pNPP-Substrate-Assisted-Mech FFM_NPPhydr_Mo5_TS1
Sanchez-Gonzalez, Angel
ADF; 2018
Transition state
BP86
TZP
-15.97485162; Eh
Results 41-50 of 66 (Search time: 0.001 seconds).
Discover
Calculation type
46
Geometry optimization
20
Transition state
Method
66
BP86