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
Institute of Chemical Research of Catalonia
Search
Search:
All of Browse
Bo Research Group
Paper_Mechanism
for
Current filters:
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
next
Item hits:
Preview
Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
4-Mar-2020
/TD_DFT/monomer_2pyr monomer_2pyr
Petrus, Enric
ADF; 2019
Single point
SAOP
TZP
-
4-Mar-2020
/TD_DFT/dimer_4pyr dimer_4pyr
Petrus, Enric
ADF; 2019
Single point
SAOP
TZP
-
4-Mar-2020
/singlet_triplet_mechanism/3_u2o4_4py 3_u2o4_4py
Petrus, Enric
ADF; 2016
Single point
PBE
TZP
-
4-Mar-2020
/singlet_triplet_mechanism/cp_h2/triplet triplet
Petrus, Enric
ADF; 2019
Single point
PBE
TZP
-
4-Mar-2020
/singlet_triplet_mechanism/3_u2o2oh2_4py 3_u2o2oh2_4py
Petrus, Enric
ADF; 2016
Geometry optimization
PBE
TZP
-
4-Mar-2020
/singlet_triplet_mechanism/h2o h2o
Petrus, Enric
ADF; 2016
Geometry optimization
PBE
TZP
-
4-Mar-2020
/condensation_mechanism/uo2_2no3_h2o_oh/monodentate monodentate
Petrus, Enric
ADF; 2016
Geometry optimization
PBE
TZP
-
4-Mar-2020
/condensation_mechanism/uo2_2no3_h2o_oh/bidentate bidentate
Petrus, Enric
ADF; 2016
Geometry optimization
PBE
TZP
-
4-Mar-2020
/condensation_mechanism/u2o4_2oh_2py u2o4_2oh_2py
Petrus, Enric
ADF; 2016
Geometry optimization
PBE
TZP
-
4-Mar-2020
/condensation_mechanism/u2o4_2oh_4py u2o4_2oh_4py
Petrus, Enric
ADF; 2016
Geometry optimization
PBE
TZP
-
Results 1-10 of 22 (Search time: 0.002 seconds).
Discover
Program name
22
ADF
Calculation type
10
Single point
9
Geometry optimization
3
Transition state
Method
18
PBE
4
SAOP