Third-order algebraic diagrammatic construction theory for electron attachment and ionization energies: Conventional and Green’s function implementation

Implementation and Application of the Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator up to Third Order.

Implementation, benchmarking, and representative applications of the new FDE-ADC(3) method for describing environmental effects on excited states as a combination of frozen density embedding (FDE) and the algebraic-diagrammatic construction scheme for the polarization propagator of third order (ADC(3)) are presented. Results of FDE-ADC(3) calculations are validated with respect to supersystem c...

Structural Investigation, Proton and Electron Affinities, Gas Phase Basicities, and Ionization Energies of Captopril

Captopril is one of the most significant angiotensin-converting enzyme inhibitors. In spite of numerous experimental and computational studies on its properties, not enough geometrical and thermodynamic data is available on this compound. So, this study aimed to investigate the structural properties and assignment of possible conformers of captopril in the gas-phase. To this end, 1152 unique tr...

Electron Distribution Function and Ionization in Space-dependent Plasma Theory

development and implementation of an optimized control strategy for induction machine in an electric vehicle

in the area of automotive engineering there is a tendency to more electrification of power train. in this work control of an induction machine for the application of electric vehicle is investigated. through the changing operating point of the machine, adapting the rotor magnetization current seems to be useful to increase the machines efficiency. in the literature there are many approaches wh...

compactifications and function spaces on weighted semigruops

chapter one is devoted to a moderate discussion on preliminaries, according to our requirements. chapter two which is based on our work in (24) is devoted introducting weighted semigroups (s, w), and studying some famous function spaces on them, especially the relations between go (s, w) and other function speces are invesigated. in fact this chapter is a complement to (32). one of the main fea...