نتایج جستجو برای: transition state
تعداد نتایج: 1072248 فیلتر نتایج به سال:
In this paper, the min-time optimal control problem is mainly investigated in the linear time invariant (LTI) continuous-time control system with a constrained input. A high order dynamical LTI system is firstly considered for this purpose. Then the Pontryagin principle and some necessary optimality conditions have been simultaneously used to solve the optimal control problem. These optimality ...
Introduction: Heart disease is the leading cause of death in the world. Acute Myocardial Infarction (AMI) is one of the most common cause of mortality causes in Iran. The purpose of this study is survey of the transition rates between heart disease stages and the effect of metabolic syndrome hazard on these transition rates by using a multi-state Markov model. Materials and Methods: 457 patient...
The incredible catalytic rate enhancements caused by enzymes led Linus Pauling (1) to suggest that enzymes bind tightly to substrates distorted toward the transition state, thereby concentrating them and enforcing catalysis. Wolfenden (2) explained that chemically stable analogues that resemble the transition state would be expected to bind more tightly than substrate by factors resembling the ...
An unusual thermoelectric response was observed in n-type perovskite oxide La1-xCexCoO3. Combining transport and magnetic measurements, we found that the thermoelectric response is driven by the spin-state transition of Co3+. This transition destroys the spin blockade effect and induces an abrupt decrease of resistivity as well as an insulator-metal transition. In contrast to the resistivity ch...
A discrete ‘social force’ cellular automata model is applied to simulate the occupant evacuation in densely occupied buildings. The relationship between the state transition of pedestrian flow and the exit structure, including the exit width d and the exit separation f, are investigated. Discussions on the appropriate placement of exits and the relationship between the optimal value of f and bu...
Reaction mechanism among indoline-2,3-dione, pyrrolidine-2-carboxylic acid and (Z)-2-(1-(2-hydroxynaphthalen-1-yl)ethylidene)hydroxycarboxamide to form 1’-((((aminooxy)carbonyl)amino)methyl)-2’-(1-hydroxynaphthalen-2-yl)-2’-methyl-1’,2’,5’,6’,7’,7a’-hexahydrospiro[indoline-3,3’-pyrrolo[1,2-a]imidazole-2-one was investigated using density functional theory (DFT) at B3LYP basis theory. The three-...
Introduction: Chronic hepatitis B (CHB) leads to liver fibrosis, its failure, and death in the long term. The stage of fibrosis in CHB patients can also be detected based on the biochemical markers. The aim of this study was to predict the state of liver fibrosis in CHB patients and determine the possibility of patients shifting from a given state to another one. Materials and Methods: This stu...
The hydrogen abstraction reaction of OH radical with CH3CH2OCF2CHF2 (HFE-374pc2) is investigated theoretically by semi-classical transition state theory. The stationary points on the potential energy surface of the reaction are located by using KMLYP density functional method along with 6-311++G(d,p) basis set. Vibrational anharmonicity coefficients, ...
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The normal state behavior of the Gd123 samples doped with vanadium has been studied. A metal-insulator transition in samples has been observed. The normal state resistivity has been compared with the variable range hoping model, which shows the 2D-VRH and CG having a better agreement for our samples. The localization length is calculated, which shows a decrease with doping, and for x=0.15 thi...
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