This is a review of molecular modelling techniques which may be applied to studies of energetic materials. It focusses on ab initio ('first-principles') molecular orbital calculations, since these methods offer the greatest accuracy. Since ab initio calculations are very computer-intensive, approximate MO methods are also discussed, which offer reasonably accurate predictions with reduced calcu...

We report full ab initio Hartree-Fock calculation to compute quantum mechanical interaction energies for beta-trypsin/benzamidine binding complex. In this study, the full quantum mechanical ab initio energy calculation for the entire protein complex with 3238 atoms is made possible by using a recently developed MFCC (molecular fractionation with conjugate caps) approach in which the protein mol...

A thermochemical rather simple experimental technique is applied to determine the enthalpy of formation of Diperoxide of ciclohexanone. The study is complemented with suitable theoretical calculations at the semiempirical and ab initio levels. A particular satisfactory agreement between both ways is found for the ab initio calculation at the 6311G basis This set level. Some possible extensions ...

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

Nonresonant inelastic electron and X-ray scattering cross sections for bound-to-bound transitions in atoms and molecules are calculated directly from ab initio electronic wavefunctions. The approach exploits analytical integrals of Gaussian-type functions over the scattering operator, which leads to accurate and efficient calculations. The results are validated by comparison to analytical cross...

This article addresses a fundamental problem faced by the ab initio community: the lack of an effective formalism for the rapid exploration and exchange of new methods. To rectify this, we introduce a novel, basis-set independent, matrix-based formulation of generalized density functional theories which reduces the development, implementation, and dissemination of new ab initio techniques to th...