the energy minima of systems made of an alanine molecule, a lithium cation and a various number of watermolecules have been determined with the help of quantum mechanical computations at the b3lyp densityfunctional theory level of computation and the standard 6-311++g (d,p) basis set. several structures, close inenergy are found and the presence of one or two water molecules around the cation m...

over the past decade, the chemical behavior of flavonoids as antioxidants has become the subject ofintense experimental research. in this paper, we use a quantum-chemical approach to shed light on thereactivity of four poly phenols, benzoic acid, vanilic acid, gallic acid and flavone . in order to establishthe most efficient theoretical methodology, different methods, either hartree—fock-based ...

A quantum theory of a two and three-level laser with injected atomic coherence is developed by using a density operator method, to the best of our knowledge, for the first time. The initial atomic coherence plays an essential role. At steady state, the equation of motion for the density operator yields to exhibit laser without inversion and a phase locking but no threshold for the laser fie...

quantum state diffusion, measurement Quantum state diffusion is a theory which has applications to both the foundations of quantum theory and to the behaviour of open quantum systems, quantum systems interacting with environments. This article is an extended essay review of Quantum State Diffusion  the first book [1] on the theory, written by one of its originators, Ian Percival.

In this paper we show the connection between the supersymmetry and quantum games. 1 Quantum games Game theory is the study of rational decision making of competing agents in some conflict situation. It was developed in the 1930’s in the context of economic theory and was first formalized by von Neumann and Morgenstern in The Theory of Games and Economic Behavior [1]. Subsequently much work was ...

In this theoretical research, the mechanism of the C2H + C2H2 reaction is studied by high-level quantum-chemical methods and kinetics of the reaction is investigated by statistical rate theories. High-level electronic structure calculation methods including M06-2X, CCSD(T), CBS-Q and G4 methods are employed to explore the doublet potential energy surface of the reaction and compute the molecula...