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Issue Date
Title
Author(s)
Program
Calculation type
Method(s)
Basis Set
Energy
Solv.
Vibr.
Orb.
28-Feb-2022
/Mo2O2Se8/Mo2O2Se8_2e/TS/2ring_tafel 2ring_tafel
Masaityté, Liudvika
ADF; 2017
Transition state
PBE
TZ2P
-
28-Feb-2022
/Mo2O2Se6/Mo2O2Se6_1e/1H/S_site_C S_site_C
Masaityté, Liudvika
ADF; 2017
Geometry optimization
PBE
TZ2P
-
28-Feb-2022
/Mo2O2Se6/Mo2O2Se6_1e/1H/O_site_A O_site_A
Masaityté, Liudvika
ADF; 2017
Geometry optimization
PBE
TZ2P
-
28-Feb-2022
/Mo2O2Se6/Mo2O2Se6_1e/2H/Mo2O2Se6_1e_2H_SHSH_diff_diff_BB2 Mo2O2Se6_1e_2H_SHSH_diff_diff_BB2
Masaityté, Liudvika
ADF; 2017
Geometry optimization
PBE
TZ2P
-
28-Feb-2022
/Mo2O2Se6/Mo2O2Se6_1e/2H/Mo2O2Se6_1e_2H_SHSH_diff_BB3 Mo2O2Se6_1e_2H_SHSH_diff_BB3
Masaityté, Liudvika
ADF; 2017
Geometry optimization
PBE
TZ2P
-
28-Feb-2022
/Mo2O2Se6/Mo2O2Se6_2e/1H/H1_B H1_B
Masaityté, Liudvika
ADF; 2017
Geometry optimization
PBE
TZ2P
-2.76506332; Eh
28-Feb-2022
/Mo2O2Se6/Mo2O2Se6_0e/1H/Mo2O2Se6_0e_H_siteO_A Mo2O2Se6_0e_H_siteO_A
Masaityté, Liudvika
ADF; 2017
Geometry optimization
PBE
TZ2P
-2.48207917; Eh
28-Feb-2022
/Mo2O2Se6/Mo2O2Se6_0e/0H 0H
Masaityté, Liudvika
ADF; 2017
Geometry optimization
PBE
TZ2P
-
22-Dec-2021
/MainMechanism/Ti Int4
Garay Ruiz, Diego
ADF; 2016
Geometry optimization
PBE
TZ2P
-21.06397961; Eh
22-Dec-2021
/LigandCoordination/Hf Int3-OSMe2
Garay Ruiz, Diego
ADF; 2016
Geometry optimization
PBE
TZ2P
-
Results 1171-1180 of 1546 (Search time: 0.003 seconds).
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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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