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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
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
-
4-Mar-2020
/condensation_mechanism/uo2_2no3_2h2o uo2_2no3_2h2o
Petrus, Enric
ADF; 2016
Geometry optimization
PBE
TZP
-
4-Mar-2020
/singlet_triplet_mechanism/cp_h2/singlet singlet
Petrus, Enric
ADF; 2019
Single point
PBE
TZP
-
4-Mar-2020
/singlet_triplet_mechanism/3_u2o4_2py 3_u2o4_2py
Petrus, Enric
ADF; 2016
Geometry optimization
PBE
TZP
-
4-Mar-2020
/singlet_triplet_mechanism/1ts_h2_wa 1ts_h2_wa
Petrus, Enric
ADF; 2016
Single point
PBE
TZP
-
4-Mar-2020
/singlet_triplet_mechanism/3ts_u2o4_4py_wa 3ts_u2o4_4py_wa
Petrus, Enric
ADF; 2016
Transition state
PBE
TZP
-
4-Mar-2020
/singlet_triplet_mechanism/3ts_u2o4_4py 3ts_u2o4_4py
Petrus, Enric
ADF; 2016
Transition state
PBE
TZP
-
Results 211-220 of 1546 (Search time: 0.002 seconds).
Discover
Author
842
Petrus, Enric
219
Garay Ruiz, Diego
174
Chuong Nguyën, Huu
101
Ortuño, Manuel
99
Fako, Edvin
78
Masaityté, Liudvika
26
Rellán, Marcos
7
Espiñeira, Paula
Subject
686
Polyoxometalates
373
Niobium
373
Tantalum
373
Vanadium
248
niobium
248
tantalum
248
vanadium
219
DFT
219
hafnium
219
titanium
.
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