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Redox potentials from DFT calculations (title)
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book article
Redox potentials from DFT calculations
Uudsemaa, Merle
;
Tamm, Toomas
XIIth International Congress of Quantum Chemistry : May 21-26, 2006, Kyoto, Japan : program and abstract
2006
/
p. B075
book article
Number of records 1, displaying
1 - 1
keyword
29
1.
density functional theory (DFT)
2.
DFT
3.
DFT - QM/MM
4.
DFT calculation
5.
TD-DFT
6.
TD-DFT simulation
7.
time-dependent density functional theory (TD-DFT)
8.
midpoint redox potential
9.
plasma protein redox biology
10.
redox
11.
redox chemistry
12.
redox conditions
13.
redox potential
14.
redox reactions
15.
redox stratification
16.
redox zonation
17.
redox-sensitive elements
18.
ab initio calculations
19.
analytic calculations
20.
anharmonic calculations
21.
Chemical calculations
22.
density functional calculations
23.
dwell-time calculations
24.
energy calculations
25.
force field calculations
26.
optimal calculations
27.
quantum chemical calculations
28.
sab initio calculations
29.
thermodynamic calculations
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