Diabatic models are widely employed for studying chemical reactivity in condensed phases and enzymes, but there has been little discussion of the pros and cons of various diabatic representations for this purpose. Here we discuss and contrast six different schemes for computing diabatic potentials for a charge rearrangement reaction. They include (i) the variational diabatic configurations (VDC...

This paper presents the development of energy-based unified representations for buildings called Archi Bond Graphs and then specialises them as qualitative Archi Bond Graphs that combine graphical representations and qualitative equations. They can be applied to simulations of people behaviour and people-energy behaviour in space-people systems, building energy flows and building energy variati...

background: based on contradictory findings concerning the use of lasers for enamel etching, the purpose of this study was to investigate the shear bond strength of teeth prepared for bonding with er-yag laser etching and compare them with phosphoric acid etching. materials and methods: in this in vitro study forty – eight premolars, extracted for orthodontic purposes were randomly divided in t...

A comparative study of ab initio 6-31G(*) and semiempirical modified neglect of differential overlap (MNDO) bond orders and MNDO diatomic energy contributions for the description of bond strengths in neutral and protonated glycine, diglycine, triglycine, and dialanine is presented. Good correlations were found between 6-31G(*) and MNDO bond orders and between MNDO bond orders and diatomic energ...

Nickel silicide has been studied with a range of computational methods to determine the nature of the Ni-Si bond. Additionally, the physical effects that need to be addressed within calculations to predict the equilibrium bond length and bond dissociation energy within experimental error have been determined. The ground state is predicted to be a (1)Σ(+) state with a bond order of 2.41 correspo...

The Density of State and the Natural Bond Orbital calculations were carried out to study theoxidation of CO on Au14 nano cluster through two different mechanisms and determining the bestmechanism for the reaction. Chemisorption of O2 and CO on the nano cluster led to change in energy,density of state and its thermodynamic properties. We calculated the energy band gap between thehighest occupied...

We present an ab initio molecular dynamics algorithm at the generalized valence bond level. It does not need a precalculated potential energy surface or model Hamiltonian; instead the nuclei move according to first principles forces derived from the electronic wave function which in turn follows the movement of the nuclei. This technique includes the dominant static electron correlations, it ca...