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Unless otherwise stated, calculations of statistical significance in this work were performed according to Student's t test.
Unless otherwise stated, calculations involving tobermorite and jennite structures were performed using the structure models from, respectively, tobermorite MDO2 from Urals (Merlino et al., 2001 ▶), and Bonaccorsi et al. (2004 ▶).
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The Rd was calculated using nonsteady-state calculations as previously described (18, 19).
As stated previously, calculations by LDAs, GGAs and B3LYP were only performed in the beginning.
The Fermi energy can be determined using various methods where, in the present work, E F is calculated as the basis of the density of state calculations.
According to state calculations, that would add about 7.5percenttoto New Jersey electricity rates, which are already among the highest in the country.
Equation-of-state calculations were performed using EOSfit [49].
The code is applicable for transient and steady-state calculations.
Excited state calculations at the geometry of the optimised ground state give vertical excitation energies.
Results from the unsteady state were compared to the results of steady state calculations.
The transition state calculations of the proposed mechanisms were carried out.
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