Articles you may be interested in First-principle calculation and assignment for vibrational spectra of Ba(Mg1/3Nb2/3)O3 microwave dielectric ceramic J. Melting of-Al2O3 and vitrification of the undercooled alumina liquid: Ab initio vibrational calculations and their thermodynamic implications Ab initio many-body study of the electronic and optical properties of MgAl2O4 spinel

The vapour produced upon mild heating of hexa-tert-butyldisilane (superdisilane) has been studied by gas electron diffraction and ab initio molecular orbital calculations; the disilane is not observed in the vapour, and the observed radical structure is not the lowest energy structure predicted ab initio.

This article focuses on the development of an approach for ab initio protein structure prediction (PSP) without using any earlier knowledge from similar protein structures, as fragment-based statistics or inference of secondary structures. Such an approach is called purely ab initio prediction. The article shows that well-designed multiobjective evolutionary algorithms can predict relevant prot...

The conformational behavior of monosubstituted tri-methylsilyle ethynyl Derivative of Cal ix[4]arene as a newgeneration of Caliarene was compared with tetra alkylated calyx[4]arene. The most important conformationalphenomena in these compounds which are pinched cone interconversion process were done by semi-empiricalmethod and ab initio calculations with Gaussian 98w programming.