Quantum-chemical
MODELING OF BAKER TRIAZINE DERIVATIVES AS DHFR INHIBITORS USING QUANTUM CHEMICAL DESCRIPTORS
... out quantum computations we have first carried out the molecular geometry optimization to find out the structural behavior of the compounds as a function of attached groups and their ...of quantum ...
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Qsar Study of Testosterone Derivatives Using Quantum Chemical and Topological Descriptors
... and quantum mechanical parameters based QSAR study of testosterone derivatives have been made [7, 8] ...paper, quantum chemical and topological descriptors have been ...
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Spectroscopic and quantum chemical (Hf/Dft) analysis on levamisole
... Quantum chemical calculations of molecular geometries, vibrational wavenumbers and thermodynamical properties of Levamisole was carried out using Hartree-Fock (HF) and density 31G(d,p) as basis ...
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CATION COMPLEXATION AND EFFECT OF SOLVATION IN MOLECULES OF BIOLOGICAL INTEREST: A QUANTUM CHEMICAL STUDY
... In this chapter, a comprehensive study was done on the water solvation of mono- and di-valent metal ions(Li + , Na + , K + , Be 2+ , Mg 2+ , and Ca 2+ ) using various quantum chemical procedures (B3LYP, ...
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Quantum chemical calculations of X ray emission spectroscopy
... the chemical environment is then incorporated empirically by introducing the crystal field splittings and the orbital ...Alternatively, quantum chemical methods such as HF theory or Kohn-Sham DFT can ...
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Implication of Quantum Chemical Methods in Future Storage Devices-Molecular Quantum Dot Cellular Automata
... is Quantum-dot cellular automation (QCA), an up-coming nanotechnology in the area of Nano ...of quantum cell is ...initio quantum chemical calculations in the construction and operationof ...
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SYNTHESIS AND QUANTUM CHEMICAL STUDIES OF [2,6- DIACETYLPYRIDINE BIS- (BENZOICHYDRAZONE)].
... the quantum chemical investigations of the physical and chemical properties were determined theoretically using density functional theory (DFT) level of calculation at the hybrid B3LYP ...
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Crystal structure and quantum chemical calculations of a trimethylaluminium–THF adduct
... Quantum-chemical calculations with the minnesota functional M062X, basis set 6–311+G(2df,p) and the solvent model (PCM) were applied to verify the C—Al and C—O bond lengths as well as the C—Al—C angles. ...
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Quantum chemical assessment of benzimidazole derivatives as corrosion inhibitors
... These results demonstrate that the nitration of corrosion inhibitor molecules lead to a decrease in inhibition effi- ciency; the most efficient inhibitor was model (4-NO2-BI), which displayed an inhibition efficiency of ...
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QSAR studies of Anthrax Lethal inhibitors through Quantum Chemical Indices
... Bacillus Anthracis is a gram positive, rod shaped spore- forming bacterium that causes infectious disease Anthrax. Hydroxamate analogues are used as inhibitors of the anthrax lethal toxin. QSAR models by stepwise ...
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Quantum chemical and energy descriptors based QSAR study of triazine derivatives
... QSAR models have been developed to predict the activities in terms of log 1/C for 62 triazine derivatives synthesized by Baker with the help of quantum chemical and energy descriptors viz. heat of ...
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Electrochemical Reduction of Nickel – acrylic Acid Complexes: Quantum chemical Analysis
... In the present work, acrylic acid (HAk) was used. Earlier [9, 10], we explored the influence of this additive on the process of copper (II)-ions electroreduction from acidic sulfate solutions. By means of ...
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Structure Analysis for Hydrate Models of Ethyleneimine Oligomer by Quantum Chemical Calculation
... been reported [5,6]. Furthermore, recent studies involve quantum chemical calculations method (QCC) [7-9]. The reports concerning an analysis using hydrate model of PEI, however, seem to be little [10]. We ...
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Quantum Chemical Description of Influence of the R Groups on Formation of Peptide Bond
... a quantum-chemical modeling method used in physics and chemistry to investigate the electronic structure of many-body systems, in atoms, molecules, and the condensed ...
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Adsorption and Quantum Chemical studies on the Inhibition potentials of some Formazan Derivatives
... Quantum chemical calculations have been proved to be a very powerful tool for studying corrosion inhibition mechanism ...of chemical processes[17-21]. A variety of chemical concepts which are ...
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Experimental and quantum chemical studies of a novel synthetic prenylated chalcone
... dimethylallyl, geranyl or farnesyl chains; these compounds have shown interesting antitumoral activity [3]. In order to obtain information on the nature and expected activ- ities of a given organic compound, it is ...
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Investigation of quantum chemical properties of paracetamol
... the quantum-chemical properties of paracetamol,which are vital for understanding of mechanisms of biological and pharmacological activity at a molecular ...
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Anomaly of the Charge Transfer Rate in the CsCl-K3CrF6 Melt: Quantum-Chemical Analysis
... of quantum-chemical analysis of the frontier molecular orbitals (MOs) for a number of model systems containing chromium ...of chemical reactions ...
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The Quantum Chemical Calculations of Serine, Therionine and Glutamine
... of quantum chemical and corrosion inhibition studies for three serine (Ser), therionine (Thr) and glutamine (Glu) which had been tested as corrosion safe inhibitors for cold rolled steel (CRS) in ...the ...
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Quantum chemical study of Etodolac (Lodine)
... Etodolac belongs to a class of drugs called nonsteroidal anti-inflammatory drugs (NSAIDs). Other members of this class include ibuprofen (Motrin, Advil, Nuprin, etc.), naproxen (Aleve, Naprosyn), indomethacin (Indocin), ...
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