نتایج جستجو برای: transition state theory

تعداد نتایج: 1746799  

Journal: :international journal of smart electrical engineering 2013
shohreh monshizadeh mahmoud reza haghifam ali akhavein

a wind farm is a collection of wind turbines built in an area to provide electricity. wind power is a renewable energy resource and an alternative to non-renewable fossil fuels. in this paper impact of wind farms in power system reliability is investigate and a new procedure for reliability assessment of wind farms in hl1 level is proposed. in proposed procedure, application of fuzzy – markov f...

2007
Donald G. Truhlar Bruce C. Garrett

Transition state theory (TST) 1 is the most widely used theory for calculating rates of bimolecular eactions occurring in the gas phase and in condensed phases. TST is also incorporated into the widely used RRKM theory for unimolecular reactions. The popularity of TST is largely due to its simplicity and its usefulness for correlating trends in reaction rates in terms of easily interpreted quan...

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-...

Journal: :The Journal of Chemical Physics 1985

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه یاسوج - دانشکده علوم پایه 1392

در این تحقیق، سینتیک واکنش اتان با رادیکال تری کلرومتان و واکنش تاتومری 5- نیترو-1h– بنزو [d]ایمیدازول برای تولید 6-نیترو-1h–بنزو [d]ایمیدازول بررسی شده است. هر دو واکنش، از دسته واکنش های انتقال هیدروژن هستند. پدیده تونل زنی نقش مهمی را در محاسبات سینتیکی و دینامیکی واکنش های انتقال هیدروژن به خصوص در دمای اتاق و دماهای پایین ایفا می کند. برای واکنش اول، در ابتدا سطح انرژی پتانسیل با متد mpwb...

Ali Akhavein, Mahmoud Reza Haghifam Shohreh Monshizadeh,

A wind farm is a collection of wind turbines built in an area to provide electricity. Wind power is a renewable energy resource and an alternative to non-renewable fossil fuels. In this paper impact of wind farms in power system reliability is investigate and a new procedure for reliability assessment of wind farms in HL1 level is proposed. In proposed procedure, application of Fuzzy – Markov f...

Journal: :The Journal of biological chemistry 2007
Vern L Schramm

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 ...

صبا مرتضی‌پور, , فرهاد شهبازی, ,

 In this work we investigated the critical properties of the anti-ferromagnetic XY model on a two dimensional Kagome lattice under single-ion easy-axes anisotropy. Employing the mean field theory, we found that this model shows a second order phase transition from disordered to all-in all-out state for any value of anisotropy.

Mohammad Solimannejad Vahid Saheb,

The hydrogen abstraction reaction by OH radical from CH2BrCH2Br (R1) and CH₃CHBr2 (R2) is investigated theoretically by semi-classical transition state theory. The stationary points for both reactions are located by using ωB97X-D and KMLYP density functional methods along with cc-pVTZ basis. Single-point energy calculations are performed at the QCISD(T) and CCSD(T) levels of theory with differe...

Journal: :journal of physical & theoretical chemistry 2005
saeed taghvaei-ganjali hassan kabiri-fard

thermal rearrangement of 7,7-dichloro-[a,c]-dibenzo-[4,1,0]-bicycloheptane (1) to 5,6-dichloro-5hdibenzo-[a,c]-cycloheptene (2) was studied in the solid phase and in solvents with different polarities. thefirst-order constants at various temperatures for the rearrangement process were evaluated from theabsorption time data. the activation parameters for this rearrangement were obtained from the...

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