Ab initio kinetic modeling of gas phase radical reactions
Ab initio kinetic modeling of gas phase radical reactions
... AB INITIO KINETIC MODELING OF GAS PHASE RADICAL REACTIONS SUN WENJIE (B Eng., Dalian University of Technology, China) A THESIS SUBMITTED FOR THE DEGREE OF DOCTOR OF PHILOSOPHY DEPARTMENT OF ... predicting capabilities of ab initio calculations for gas phase radical reactions Ab initio kinetic studies are applied to 1) low temperature atmospheric oxidation of carboxylic acids by hydroxyl radicals ... 11509−11516 CHAPTER AB INITIO STUDY OF GAS PHASE RADICAL REACTIONS 2.1 Introduction Kinetic modeling of the low temperature atmospheric oxidation of carboxylic acids by hydroxyl radicals and the...
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Báo cáo khoa học: " Kinetic modeling of tumor growth and dissemination in the craniospinal axis: implications for craniospinal irradiation" pps
... the ultimate goal of evaluating and optimizing therapeutic intervention within the contexts of these models [11] In this report we describe a kinetic model of tumor transport in the craniospinal ... of the spine temporarily while treatment of the brain continues Since the brain and spine are in communication via the cerebrospinal fluid, holding treatment in one compartment may threaten tumor ... levels of N-cadherin were seen in astrocytic tumors that had disseminated via the CSF [28] The values of kshed and kadh may in part be functions of the status of proteins such as the cadherins in tumors...
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Báo cáo y học: " Kinetic modeling of tricarboxylic acid cycle and glyoxylate bypass in Mycobacterium tuberculosis, and its application to assessment of drug targets" ppt
... contributions to its virulence [3] At the branch point of the tricarboxylic acid (TCA) cycle and glyoxylate bypass, isocitrate dehydrogenase (ICD), involved in the TCA cycle, and ICL, involved in the glyoxylate ... construction of a kinetic model of the TCA cycle and glyoxylate bypass in M tuberculosis, and we study the likely metabolic consequences of inhibiting ICLs and ICD1-kinase To the best of our knowledge, ... fumarate succinate succinyl-CoA 11 precursor succinic semialdehyde Figure and glyoxylate bypass reactions considered in E coli and M tuberculosis models TCA cycle TCA cycle and glyoxylate bypass reactions...
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Fourier transformed infrared absorption spectroscopy and kinetics studies of gas phase small molecules
... directed towards understanding the kinetics of elementary gas- phase reactions of small molecules using Fourier- Transformed Infrared (FTIR) absorption techniques The small molecules investigated ... Introduction 1.1 Gas phase kinetics The study of elementary gas- phase reaction kinetics, a venerable area of chemical investigation, continues to play a prominent role in our understanding of fundamental ... photolysis of nitrite species results in the formation of OH radical [24] and hence their uses as precursors of OH radicals in the studies of kinetics and mechanisms of the reactions of OH radicals...
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A kinetic study of resorcinol-enhanced hydroxyl radical generation during ozonation with a power law type equation
... radical generation 1.5-fold that of phenol itself Power law type rate equations are usually adopted to correlate the experimental data in laboratory-scale and pilot-plant scale reactors, and even ... evaluated with the initial velocities of OH radical spin-adduct generation using an ESR/stopped flow apparatus The OH radicals generated were converted into the stable DMPO-OH as a spin-adduct, and ... during ozonation Water Res., 32(6), 1978-1981 Han Y.H and Utsumi H (2003) Analysis of hydroxyl radical generation in advanced oxidation process -Effect of humic substances during ozonation- J Water...
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Báo cáo khoa học: Netropsin interactions in the minor groove of d(GGCCAATTGG) studied by a combination of resolution enhancement and ab initio calculations pot
... contact area of the Nt amidinium end (NAE) was investigated by evaluating the interaction energies and hydrogen positions of the end fragment and the bases of base pair T8 -A2 5 and base G9 (Table ... base pair binding For example, the minor groove width in uences the extent of van der Waals’ interactions between the drug and the floor and walls of the minor groove [21,22] Electrostatic interactions ... calculations of the interaction between (A) the amidinium end and bases A2 5, T8 and G9; and (B) the guanidinium end and bases A5 , T28 and A6 Intermolecular geometry constraint according to the crystal structure...
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Báo cáo hóa học: " Micro-Raman Mapping of 3C-SiC Thin Films Grown by Solid–Gas Phase Epitaxy on Si (111)" docx
... approach for the estimation of the effect of multiple reflections of the Raman signal on the peak intensity from the thin film using a three-layer model consisting of SiC–air–silicon This model will ... inside the void, (b) multiple reflection of the Raman signal in the SiC layer on top of the void and (c) the presence of additional SiC material grown on the (110) Si ribs of the pyramid inside ... image of sample SiC/(111 )Si and b schematic model of void formation during SiC growth Nanoscale Res Lett (2010) 5:1507–1511 b SiC CO SiO a Si CO SiC SiO Si SiC VOIDS structural properties of the SiC...
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Báo cáo hóa học: " Ab Initio Prediction of Boron Compounds Arising from Borozene: Structural and Electronic Properties" ppt
... generalized gradient approximation (GGA), in terms of structural and electronic properties of two boron compounds, B60H12 and B228H24, in which the molecule of borozene can be considered as the building ... basis of stability for boron planar clusters Szwacki et al [15] have discussed about the regions of aromaticity of borozene and since this molecule can be indicated as the embryo of B6 and B24, ... (black line) and B24 (red line) Below Density of states and HOMO (in the inset) for Coronene 161 Table Energies and percentual contributes of pz orbitals to the composition of HOMO, LUMO and their...
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Báo cáo nghiên cứu khoa học: "NUMERICAL MODEL OF SINGLE PHASE TURBULENT FLOWS FOR CALCULATION OF PRESSURE DROP ALONG GAS PIPELINES " doc
... molarities of mixture p1: input pressure, kPa p2: output pressure, kPa d: diameter of pipeline, m γ g : gas density, kg/m3 (6) (7) • T: temperature of fluid flow, K • Zav: averaged coefficient of compressibility ... roughness of pipeline Rewriting the above equation for gas flow in the pipeline: ( ) p2 − p12 = −0.2510 × qsc psc Z ⎡ γ g Tav Lf ⎤ × p pcTsc ⎢ d ⎥ ⎣ ⎦ 0.5 (11) PRESSURE DROP ALONG THE GAS PIPELINE: ... table 3.1 along the associated gas pipeline of flow equations of Weymouth, Panhandle A, Panhandle B and Clinedinst are stored in table 3.2a and 3.2b Table 3.2a Pressure along associated gas pipeline...
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Báo cáo y học: " The mode of lymphoblastoid cell death in response to gas phase cigarette smoke is dose-dependent" potx
... little emphasis in the past The objective was to determine the mode of lymphocyte cell death upon exposure to the gaseous phase of cigarette smoke (GPS) in vitro For this purpose, we utilised a well-established ... significantly different (p < 0.62) FACS analysis of Annexin V/PI-stained cells To determine the mode of cell death upon GPS treatment, cells were stained with AnnexinV/PI and analysed by flow cytometry, ... increasingly intense interest in the effects of GPS A common denominator in many of these in vitro studies has been an overwhelming system for CS administration The practice of cigarette smoke...
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Báo cáo y học: "Anopheles gambiae genome reannotation through synthesis of ab initio and comparative gene prediction algorithms" pps
... [7], RT-PCR, and a new proteomic dataset of mosquito mass spectrometry peptides Results Synthesis of comparative and ab initio gene prediction algorithms The GENSCAN, GeneMark and SNAP prediction ... genetics and proteomics Comparative gene prediction algorithms yield annotations with high specificity and reliability, while ab initio gene prediction algorithms provide more comprehensive and ... ab initio algorithms are normally complete and ab initio prediction results in at least partial prediction for about 95% of all genes, leaving fewer entirely missing genes [8] On the other hand,...
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ab initio calculations of optical rotation
... magnetic-dipole linear response polarizability tensor which marked the pathway to the calculation of optical rotation 63 Ab initio calculations for computing optical rotation were first implemented in ... Chapter Computing Chiroptic Properties 3.1 Introduction to Computing Optical Rotation Ab initio calculation of optical rotation is of relatively new interest, but since its implementation in density ... Chapter Introduction to Optical Rotation data, will lead to a more feasible route in determining the absolute configuration 1.3 The History of Optical Rotation The effect of optical activity was discovered...
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Ab initio and DFT investigation of the mechanism and hydration pattern of sialidase and its inhibitor
... AB INITIO AND DFT INVESTIGATION OF THE MECHANISM AND HYDRATION PATTERN OF SIALIDASE AND ITS INHIBITORS KRISHNAN CHANDRASEKARAN M.S (By Research) Chemistry National University of Singapore A THESIS ... substituents of tamiflu 170-172 Figure 40-44, C6 substituents of tamiflu 174-175 xi SUMMARY This research study addresses the ab initio and DFT investigation of sialidase enzyme mechanism and hydration pattern ... development of sialidase inhibitors Chapter 7, deals with the effect of substituents on the binding affinity of the sialidase inhibitors The substituents were introduced at the C4 and C7 position of DANA...
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Từ khóa: reported deposition velocities of a series of gas phase and particle bound pahs to vegetation surfaces and corresponding represe nt ative lifetimes with respect to removal by depositionmultiresponse kinetic modeling of chemical reactionskinetic modeling of ozone processeschoice of stationary phase in gas chromatographykinetic molecular theory of gas formulakinetic molecular theory of gas definitiondefine kinetic molecular theory of gasrepresentative lifetimes of the nitronapthalene isomers wit h respect to gas phase reaction with hydroxyl oh radicals nitrate no3 radicals ozone o3 and direct photolysismodeling of ionic liquid systems phase equilibria and physical propertiesthe structure of gas distributionmodeling of ring resonatorskinetic methods of analysischoice of stationary phasesteel material of gasstochastic modeling of languageNghiên cứu sự biến đổi một số cytokin ở bệnh nhân xơ cứng bì hệ thốngNghiên cứu sự hình thành lớp bảo vệ và khả năng chống ăn mòn của thép bền thời tiết trong điều kiện khí hậu nhiệt đới việt namNghiên cứu tổ chức pha chế, đánh giá chất lượng thuốc tiêm truyền trong điều kiện dã ngoạiNghiên cứu tổ hợp chất chỉ điểm sinh học vWF, VCAM 1, MCP 1, d dimer trong chẩn đoán và tiên lượng nhồi máu não cấpMột số giải pháp nâng cao chất lượng streaming thích ứng video trên nền giao thức HTTPNghiên cứu vật liệu biến hóa (metamaterials) hấp thụ sóng điện tử ở vùng tần số THzGiáo án Sinh học 11 bài 13: Thực hành phát hiện diệp lục và carôtenôitGiáo án Sinh học 11 bài 13: Thực hành phát hiện diệp lục và carôtenôitGiáo án Sinh học 11 bài 13: Thực hành phát hiện diệp lục và carôtenôitPhát triển mạng lưới kinh doanh nước sạch tại công ty TNHH một thành viên kinh doanh nước sạch quảng ninhTrả hồ sơ điều tra bổ sung đối với các tội xâm phạm sở hữu có tính chất chiếm đoạt theo pháp luật Tố tụng hình sự Việt Nam từ thực tiễn thành phố Hồ Chí Minh (Luận văn thạc sĩ)Nghiên cứu, xây dựng phần mềm smartscan và ứng dụng trong bảo vệ mạng máy tính chuyên dùngTổ chức và hoạt động của Phòng Tư pháp từ thực tiễn tỉnh Phú Thọ (Luận văn thạc sĩ)Kiểm sát việc giải quyết tố giác, tin báo về tội phạm và kiến nghị khởi tố theo pháp luật tố tụng hình sự Việt Nam từ thực tiễn tỉnh Bình Định (Luận văn thạc sĩ)Quản lý nợ xấu tại Agribank chi nhánh huyện Phù Yên, tỉnh Sơn La (Luận văn thạc sĩ)Giáo án Sinh học 11 bài 15: Tiêu hóa ở động vậtGiáo án Sinh học 11 bài 14: Thực hành phát hiện hô hấp ở thực vậtBÀI HOÀN CHỈNH TỔNG QUAN VỀ MẠNG XÃ HỘIChiến lược marketing tại ngân hàng Agribank chi nhánh Sài Gòn từ 2013-2015TÁI CHẾ NHỰA VÀ QUẢN LÝ CHẤT THẢI Ở HOA KỲ