In the case of Al, Be, Cu, Ge, Ir, Nb, Re, Rh, Ru and W, the total effect on the shear modulus is calculated by assuming that the electronic contribution to the shear modulus in γ-Fe is the same as in α-Fe.
Tumor size was monitored by electronic callipers and calculated by multiplying the length and width to produce tumor area in mm.
A new concept has been proposed for understanding the catalytic activity for the hydrogen evolution reaction on transition metals and alloys, based on a series of experiments on the hydrogen overpotential and its interpretation using the electronic structures calculated by the DV-Xα cluster method.
Vibronic coupling, electron phonon interaction, constants of Jahn Teller molecules, C5H5 and C5D5, are computed as matrix elements of the electronic operator of the vibronic coupling operator using the electronic wave functions calculated by generalized restricted Hartree Fock (GRHF) and state-averaged complete active space self-consistent-field (CASSCF) methods.
Tumor size was measured every alternate day with electronic caliper and calculated by the formula: volume (mm3) = ½ (width)2 × length.
Electronic properties are calculated by means of semiempirical (PM3), ab initio (HF/3-21G) andensityty functional theory (B3LYP/6-31 B3LYP/6-31odologies.
These compound set was carefully divided into a training (37) and test set (18), and different descriptors of the electronic states were calculated by using the semi-empirical molecular orbital software MSINDO [1].
First, the radius vectors r⃗ describing the coordinates of all fluorophore centers and the unit vectors u⃗ describing the directions of all electronic transition were calculated by a computer program.
Significant differences in the energy profiles of the investigated PESs are explained through characterization of the electronic properties of the involved states calculated by the TD-DFT calculations.
