Skip navigation
ioChem-BD Browse
Browse
Communities
& Collections
Browse Items by:
Issue Date
Author
Title
Subject
Sign on to:
Create module
Browse module
Receive email
updates
Edit Profile
Search on Browse module
Search
Barcelona Supercomputing Center
Search
Search:
All of Browse
BSC host
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
...
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
/Mo2-Substrate-Assited-Mech/Mo2-0wat H2O+Mo-0W-Products
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-8.70022487; Eh
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-0wat H20+Mo-0W-TS
Sanchez-Gonzalez, Angel
ADF; 2018
Transition state
BP86
TZP
-8.66496900; Eh
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-4wat H2O+Mo-4w-Products
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-10.86833167; Eh
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-3wat 3H2O+W2O8H4-pNPP-TransitionState
Sanchez-Gonzalez, Angel
ADF; 2019
Transition state
BP86
TZP
-10.44695948; Eh
13-Jan-2021
/W2-Substrate-Assisted-Mech/W2-3wat 3H2O+W2O8H4-pNPP-Products
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-10.45792585; Eh
13-Jan-2021
/Mo5-2pNPP-Substrate-Assisted-Mech Mo5O15-2NPP-H20-PROD
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-16.04730087; Eh
13-Jan-2021
/Mo5-2pNPP-Substrate-Assisted-Mech FFM_NPPhydr_Mo5_Int2
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-15.98034334; Eh
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-2wat H2O+Mo-2W-Reactatns
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-9.77545246; Eh
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-2wat H2O+Mo-2w-Products
Sanchez-Gonzalez, Angel
ADF; 2019
Geometry optimization
BP86
TZP
-9.78666239; Eh
13-Jan-2021
/Mo2-Substrate-Assited-Mech/Mo2-3wat H2O+Mo-3w-Products
Sanchez-Gonzalez, Angel
ADF; 2018
Geometry optimization
BP86
TZP
-10.31937623; Eh
Results 51-60 of 66 (Search time: 0.001 seconds).
