Computational studies
Computational Studies on Anthraquinone-2-sulfonic Acid, Electrochemistry and Electronic Investigation
... transfer of two electrons and two protons to provide the associated quinones [8-9]. The electron transfer process constitutes the basic feature of chemical, biochemical and, especially, electrochemical reactions. ...
10
Development of highly potent melanogenesis inhibitor by in vitro, in vivo and computational studies
... and computational studies proved that compound 6d is a highly potent melanogenesis inhibitor compared to standard kojic ...concentration. Computational studies also supported the wet lab ...
18
Computational Studies into Iron-Based Biocatalysis
... In Chapter 4, the ability of different DFT exchange-correlation functionals to model compound I (Cpd I) in coral allene oxide synthase (cAOS) has been investigated in conjunction with an ONIOM QM/MM approach. A small ...
157
COMPUTATIONAL STUDIES OF DUSPARSAKADI KWATHA AN AYURVEDIC CLASSICAL MEDICINE FOR HEMORRHOIDS
... and anything that leads to mandagnitva might be due to decreasing Pitta. The computational studies showed that it have Kapha and Pitta pacifying capacity and classified to Pitta-Kaphaghni with more capacity ...
9
Computational studies of the properties of molecular dications
... Although the error in the ab initio calculations of the dication potential curves is small it can result in the barrier heights and widths being underestimated, with the result that experiments have observed vibrational ...
152
Reviewing of Synthesis and Computational Studies of Pyrazolo Pyrimidine Derivatives
... a computational studies on Pyrazolo pyrimidine’s derivatives that were carried out through density functional theory level utilizing HF/6−311+G**and ...
50
Computational Studies of Reaction Diffusion Systems by Nonlinear Galerkin Method
... equations for the approximation of the weak solution, proof of existence and uniqueness of the weak solution and the proof of convergence of the nonlinear Galerkin method. We performed quantitative analysis among ana- ...
10
Experimental and Computational Studies of Gravity-Driven Dense Granular Flows.
... these studies suggested the existence of different velocity profiles, some them including logarithmic and exponential ...experimental studies and the observations made through ...visualization ...
96
Computational Studies of Protein-Inhibitor Interactions, Mohammadjavad Mohammadi
... My first and sincere appreciation goes to my thesis advisor, Dr. Harish Vashisth. I am grateful for his continuous guidance and support in all stages of my research work at UNH. I would also like to thank him for all I ...
258
Antibacterial bioassay and computational studies of various novel naphthyridine series
... Molecules 5 and 7 have best Chem score and Gold fitness with minimum binding energy values compared to all other molecules and has best vanderwaals interactions and Hydrogen bonding interactions with optimum clash ...
10
Computational studies of hydrogen in palladium
... Studies of the specific heat of Pd-H by Eichenauer & Schaefer in 1956 showed anoma- lous behaviour at a temperature of 50K, specifically a time dependent release of heat fig:1.4. Further work by Jacobs and ...
142
Computational studies of the E3 carboxylesterase from Lucilia cuprina
... Given that the costs of MP2 are high when used with relatively large systems such as biological molecules, the use of DFT geometries is the best option currently available. Careful consideration must always be taken when ...
230
Experimental and computational studies of active flow control on a model truck-trailer
... the computational domain size was adopted as the wind tunnel ...The computational meshes consist of 30-40 million hexahedral cells with several refinement regions close to the surface of the model and flap ...
16
Solvent Effect on the Reduction Potential of Anthraquinones Derivatives. The Experimental and Computational Studies
... The electrochemical behavior of 33 derivatives 9,10 anthraquionones were studied in acetonitrile solution by cyclic voltammetery [22-25]. Some properties such as peak potentials and half- wave reduction potentials were ...
19
Computational studies of the effects of myocardial blood flow reductions on cardiac metabolism
... To quantitatively investigate the effects of magnitude and duration of a reduction in myocardial blood flow on car- diac metabolism, we made some modifications to our previous computational model [17] and ...
14
Computational studies of the electronic structure of transition metal and p-block compounds
... was computational feasibility; ^PrgSi substituted molecules are very large to be considered by full quantum mechanical approach and, as described in the previous section, it seems th a t the calculated spectrum of ...
163
Isothiourea catalysed enantioselective pyrrolizine synthesis : synthetic and computational studies
... On the basis of this mechanistic hypothesis, the origin of the diastereo- and enantioselective formation of the pyrrol- izine dihydropyranone products in this BTM 24-catalysed cascade process was further probed through ...
9
Computational Studies of Compressed Diborane and Engineered Narrow-Gap Semiconductors
... Structure is the most paramount piece of information about a condensed-matter sys- tem, which has been traditionally garnered from X-ray or neutron di↵raction exper- iments. Given this information, computational ...
99
The Computational Studies of Plasmon Interaction
... In [9], the field enhancement spectra were investigated as a function of the particle size difference and the interparticle spacing, and also, localized surface plasmon resonances in the[r] ...
7
Computational studies of the topologies and properties of zeolites
... Joyner and Stockenhuber [74] prepared a number of iron ZSM-5 catalysts which were characterised by X-ray absorption spectroscopy using ‘amongst other m ethods’ fluorescene detection. Their conclusions were th a t the ...
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