8] 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.
The novelty and challenge in this project lies in synthesising (i) the design of nuclear interactions, (ii) ab initio calculations
of nuclei, And (iii) statistical inference in the confrontation between theory and experimental data.
Bechstedt, Optical Properties of Ge and Si Nanocrystallites from Ab Initio Calculations
9 kcal/mol reported in other ab initio calculations
This is further refined by experimental data and results based on ab initio calculations
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
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
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.