Such a huge effect is attributed to the strong augmentation of the Te atom d-function contributions in valence molecular orbitals, which accompanies the Te4+ → Te6+ transformation.
Although PADIFs were only made up from GOLD scoring function contributions in the present study, the underlying procedure should in principle be applicable to any other scoring function that allows to output atom specific contributions.
Simple explicit formulae, ready and easy to use for analytical or engineering purposes have been derived, which allows direct calculation of the basic function contributions to the first three non-linear mode shapes of the beams considered.
Numerical results (non-linear frequencies, vibration amplitudes and basic function contributions) of infinite shells associated to the first four mode shapes of free vibrations, are obtained, using a multi-mode approach and are summarized in tables.
Minimisation of the energy functional with respect to the basic function contribution coefficients has led to a simple non-linear multi-modal equation, the solution of which gives in the case of a single mode assumption an expression for the non-linear frequencies which is much simpler than that derived from the non-linear partial differential equation obtained previously by several authors.
The basic function contribution coefficients to the displacement response for various beam boundary conditions are calculated.
Iterative solution of a set of non-linear algebraic equations is obtained numerically, which leads to the basic function contribution coefficients to the displacement response function.
The Junior Development Team functioned in part on contributions from interested people in the A.T.A., but Dr. Johnson put thousands of dollars of his own specifically into Arthur's career.
The key questions are to what extent which alignment efforts were employed and how their functioning relates to the contributions that are realized.
Factors such as changes in renal function, the contributions of RRT, changes in the patient's volume status, and alterations in organ function are all influential.
