compared the efficacy of the semi-empirical sparkle model (SMLC II, MOPAC 93r2) to ECP ab initio calculations
for the prediction of ligand field parameters of europium(III) complexes using the quasi-relativistic effective core potential of Dolg et al.
All parameters entering the formulae above can be determined using ab initio calculations
based on DFT.
Zdetsis and Stefan Grimme, High Level Ab Initio Calculations
of the Optical Gap of Small Silicon Quantum Dots, Phys.
Topacli, "Ab initio calculations
and vibrational structure of sulfanilamide," Journal of Molecular Structure, vol.
Comparison of experimental results and ab initio calculations
," Journal ofPhysical Chemistry, vol.
Our ab initio calculations
employ a hybrid form of density functional, B3LYP in conjunction with 6-31+G(d,p) basis set for geometry optimization of the test molecule.
We have developed and calculated the supercells of pure rutile titanium dioxide, nitrogen, and/or nickel doping rutile titanium dioxide, using ab initio calculations
with the plane-wave ultrasoft pseudopotentials method.
This finding indicated that Oz:G was more stable than Oz:A upon primer extension; moreover, this difference in base pair stability was consistent with our previous ab initio calculations
, which indicated that Oz:G is more stable than Oz:A .
This is further refined by experimental data and results based on ab initio calculations
. Chapters progress from conjugated pi systems to through-space interactions between pi systems, hyperconjugative interactions, and theoretical models.
For the study of very large systems, the BHandH functional turned out to work very well for a wide range of stacked complexes, including benzene, pyridine and DNA nucleobases, giving good geometries and binding energies compared to previous correlated ab initio calculations
They used their expression to calculate the second virial coefficient for a new [H.sub.2]-[H.sub.2] potential that they had computed using ab initio calculations
, neglecting the rotational degrees of freedom.
Both synchrotron X-ray diffraction and ab initio calculations
showed the same cause for bringing the two elements closer in radii and electronegativity, resulting in the new alloy phase.
Both the semiempirical and ab initio calculations
for the all-trans and alternating trans-gauche conformations, for the different positions of methyl groups were performed for likely configurations of PMVC, as summarized in Fig.
Nicole Borho and Yunjie Xu, MCIC, from the University of Alberta (U of A) quantified chiral interactions using high resolution microwave spectroscopy combined with ab initio calculations
. Their model system consisted of propylene oxide and ethanol.
Computational chemistry is one of the fastest-growing fields of study in science, but ab initio calculations
are often costly in terms of time, memory, and disk space.