quantum mechanical method
Thermoelectric power factor in nanostructured materials with randomized nanoinclusions
... NEGF method is a fully quantum mechanical method that captures all basic physics at the microscopic level, and gives energy resolved information, however it can become computationally ...
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In Silico Drug Design on Aspirin for Cyclooxygenase I and II, Target for Reduce the Effects of Inflammatory
... MD method based on molecular mechanics (Huang et al., 2012) quantum mechanical method (Wang et ...The method used to study lipid bilayer systems usually is equilibrium MD method ...
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Quantum mechanical study of perfect and defective solids
... A quantum mechanical method will rather use the concept of probability functions that decay more or less rapidly with the distance from the origin; the actual extension o f the “cluster”, ...
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On quantum-mechanical zero-point energy and energy-momentum density.
... Following a suggestion by Dr. Halpern, v/e view the Casimir problem (for the sphere) as one of quantum field theory. The fields considered are a quantized photon field and an external field (one whose values in ...
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Small denominators, frequency operators, and Lie transforms for nearly integrable quantum spin systems
... describe quantum ~spin! systems, arguments for the existence of quantum-mechanical action and frequency operators in sys- tems with a single degree of freedom have been put ...of quantum ...
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QSAR Study of rat liver angiotensin II antagonists compounds
... The rennin-angiotensin system (RAS) plays a major role in the regulation of blood pressure, blood volume and electrolyte homeostasis [1]. RAS is a cascade of proteolytic enzymes (rennin and angiotensin converting enzyme ...
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QSAR study of anti HIV drugs of 1 2 [(hydroxyethoxy) methyl] 6 (phenylthio) thymine (HEPT) derivatives by using quantum descriptors
... Values of the descriptors of the HEPT (1-[(2-hydroxyethoxy) methyl]-6-(phenylthio)-thymine) derivatives have been calculated using PM3 method and are given in table-2. With the help of these values of descriptors, ...
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The classical-quantum divergence of complexity in modelling spin chains
... Condition (i) ensures that the quantum model gen- erates statistically identical future predictions to its classical ε-machine counterpart. Meanwhile (ii) en- sures that the model’s internal state updates accord- ...
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Crystal structure of the putative cyclase IdmH from the indanomycin nonribosomal peptide synthase/polyketide synthase
... combined quantum mechanical/ molecular mechanical (QM/MM) modelling of the IdmH reaction shows that the active site of the enzyme provides an appropriate environment to promote indane-ring formation, ...
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A Quantum Conceptual Explanation of Violations of Expected Utility in Economics
... graphical representation of the situation in R 3 . The interference effect is present for these two values of β but can take only two values. The role of the complex numbers is to allow it to obtain any value in between ...
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Ergodic Hypothesis and Equilibrium Statistical Mechanics in the Quantum Mechanical World View
... C A B H has the identity I . This assumption is not unnatural, since, if I A , it suffices to reconstruct the above A such that it includes A I . According to the noted idea (cf. [13]) in quantum ...
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Schrodinger Langevin Equation and Ion Transport atNano Scale
... open quantum system where the energy exchange with the external world is relevant, the important issue is whether framework of quantum theory is adequate for the description of such open sys- ...open ...
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Cold Electron Quantum Mechanical Model for Superconductivity
... Electron in the conduction band was regarded as free between total atoms because of its delocalization, but it’s not absolute the case. According to the calculations of quantum mechanics, any electronic orbital is ...
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Krug, Andreas (2001): Alkali Rydberg States in Electromagnetic Fields: Computational Physics Meets Experiment. Dissertation, LMU München: Fakultät für Physik
... By performing our numerical experiment on hydrogen, lithium, and rubidium atoms, we furthermore could answer the question whether the dynamics of driven al- kali atoms obeys any scaling rules. In contrast to atomic ...
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OBSERVABLES, QUANTUM FLUCTUATIONS, AND "QUANTUM REALITY"
... I = 0. Thus, from the informational point of view, we cannot distin- guish between different pure states. In the case of composite systems, the picture can be improved through the use of the reduced entropy [2, 3], which ...
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A note on asymptotic helix and quantum mechanical structure
... In this paper, using the formulation of a moving curve, we give a direct proof of how an asymptotic helix goes over to the linear time-dependent Schrödinger equation as shown by Dmitriye[r] ...
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The Quantum Mechanical Sensitivity of Cell Hydration in Mammals
... [15]. Our previous studies have shown that these isoforms are extremely sensi- tive not only to ouabain but also to extremely low concentrations of other bio- logically active substances [2] [3] [16] as well as to weak ...
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Probability in Everettian quantum mechanics
... which both outcomes of the measurement actually occur. The trick, then, is to reconcile the actual occurrence of every possible result of a given measurement with our experience of exactly one of the possible results. ...
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Hitting statistics from quantum jumps
... of quantum trajectories in ...that quantum trajectories offer an efficient means of simulating quantum walks and have the advantage of providing a visualisation of the ...using quantum ...
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Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock
... set in recently published papers [13,68] or were taken from the PDB core set [69]. The structures were chosen in order to meet the following criteria: structurally diverse ligands in complex with a heterogeneous ...
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