Assuming that no rotational diffusion occurs on the time scale of the delays that are used, the ground state is populated by the initially excited molecules (see figure 10A and case A in figure 9).
In order to get a deeper insight into the interference phenomenon, we have performed non-equilibrium Green's function calculations using the ground-state electron density (of the molecules in gas phase) obtained from the density functional theory.
Time-dependent density functional theory (TDDFT) was used to calculate the electronic transitions of molecules at B3LYP/6-311++G d,p) and CAM-B3LYP/6-311++G d,p) CAM-B3LYP/6-311++G dund-state geometries from ωB97XD/6-311++G(d,p). Polevelsble Continusingodel (PCM) is used for calculathens in water.
The fogs30 allele (Figure 1B), which harbors a deletion of the entire locus of spt5, was used as the ground state of spt5 activity (a zygotic null with residual maternal Spt5 activity) [26].
Using the vibrational ground state as initial state for averaging, the energy partitioning into different degrees of freedom and isotope effects are investigated.
The structures of the fullerenes C20 and Fe@C20 obtained in "Fullerene and nanotube structures" section have been used for finding the ground state position and for studying motion and rotation of these fullerenes inside the (8,8) nanotube.
The structure of [Er(fod)3 bipy)] has been elucidated by single-crystal X-ray diffraction, while Sparkle/PM6 and Sparkle/PM7 semi-empirical calculations have been used to model the ground state geometry for [Er(fod)3(bath)].
First, the minimum free energy can only be used to predict the ground state structure and structures not altered by protein interactions.
In the first method, sums of non-Kramers doublets are used to fit the ground state parameters (g-tensor with Ms value) and the excited state energies of the combined metal site (equation S1, doublet model).
The 16 ground state coordinate sets that correspond to those intermediates were used for calculation of the ground state.
