in this research, we report the results of dft calculations using xc-hybrid functional, b3lyp and employ nbo interpretation to investigate the stereoelectronic effects. electrostatic and steric impacts on the conformational properties of 1,2-difluorodiazene (1), 1,2-dichlorodiazene (2) and 1,2-dibromodiazene (3) are also studied. factors determining the thermodynamically stable molecular struct...

Binding energy spectra and orbital momentum distributions of the two most stable conformers of L-alanine are investigated. Molecular properties such as geometry and dipole moments agree well with available experimental and previous theoretical investigations. Dual space analysis is employed to study the binding energy spectra in coordinate space based on B3LYP/TZVP density functional calculatio...

Functional speci cations have been used to specify and verify designs of a number of reactive discrete systems In this paper we extend this speci cation style to deal with real time and hybrid systems As mathematical foundation we employ Banach s xed point theory in metric spaces The goal is to show that the theory used for discrete functional speci cations smoothly carries over to real time an...

We provide a generic transformation from weakly selective secure FE to selective secure FE through an approach called hybrid functional key generation. Furthermore, our transformation preserves the compactness of the FE scheme. Additionally, we note that this transformation is much simpler than the prior work [GS16]. We consider the simplicity of the construction in this work as a positive feat...

the ir and nmr spectra were coupled with quantum chemical calculations in dft approach usingthe hybrid b3lyp exchange-correlation functional to confirm the structure of 2-methoxycarbonyl-7-methyl-1,3-thiazino[3,2-b][1,2,4]triazine-4,8-dione 2d.

A long-standing controversy concerning the heat of formation of methylenimine has been addressed by means of the W2 (Weizmann-2) thermochemical approach. Our best calculated values, ∆H◦ f,298(CH2NH)=21.1±0.5 kcal/mol and ∆H◦ f,298(CH2NH + 2 )=179.4±0.5 kcal/mol, are in good agreement with the most recent measurements but carry a much smaller uncertainty. As a byproduct, we obtain the first-ever...

This paper presents a new approach to the functional approximation of the M/G/1/N built on a Taylor series approach. Specifically, we establish an approximative expression for the remainder term of the Taylor series that can be computed in an efficient manner. As we will illustrate with numerical examples, the resulting Taylor series approximation turns out to be of practical value.