QUANTUM-CHEMICAL CALCULATION
Histidine and histidine dimer as green inhibitors for carbon steel in 3wt% sodium chloride solution; Electrochemical, XPS and Quantum chemical calculation studies
... by quantum chemical calculation methods, and the results showed that the better inhibition efficiency of the histidine dimer may be due to the increase of adsorption sites on the histidine dimer ...
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Quantum Chemical Calculation and Visualization of the Vibrational Modes of Graphene in Different Points of the Brillouin Zone
... GD developed the idea of the work and responded for its realization. VG build the forms of normal vibrations using a projective representation of the wave vector at different points of the Brillouin zone. TL modeled the ...
6
Molecular Dynamics and Quantum Chemical Calculation for 3,4-Dihydropyrimidin-2(1H)-Ones As Corrosion Inhibitors of Mild Steel in 1M Hydrochloric Acid Solution
... For the atomistic insight into the inhibitive adsorption and mechanism of three 3,4- dihydropyrimidin-2(1H)-ones (DHPMs) for the corrosion of mild steel in 1 M HCl solution at 25 ˚C, the paper gives a theoretical ...
12
Molecular Structure, Experimental and Theoretical Spectroscopic Studies and Quantum Chemical Calculation of Phenoxyacetic Acid and Its P-Chloro Derivative
... MP2 calculation was done. For phenoxy acetic acid neither MP2 nor DFT calculation have been reported. Therefore, the present investigation was undertaken to study the vibrational spectra of phenoxyacetic ...
13
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 ...
9
Molecular modeling of 2 chloro 5 nitrotoluene by quantum chemical calculation for pharmaceutical application
... Sigma-Aldrich Chemical Company, USA with a stated purity of greater than 99% and it was used as such without further ...Electro Chemical Research Institute (CECRI), Karaikudi, ...
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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 ...
9
Theoretical Study of N Methyl 3 Phenyl 3 (4 (Trifluoromethyl) Phenoxy) Propan as a Drug and Its Five Derivatives
... Quantum chemical calculation was correlated with geometrical structure and total energy of fluoxetine and its five ...the calculation of the thermodynamic properties of the drugs and its ...
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Experimental and Theoretical Investigation of Corrosion Inhibition Effect of Multi-Active Compounds on Mild Steel in 1 M HCl
... Moreover, quantum chemical calculation, molecules dynamics (MD) simulation and X-ray photoelectron spectroscopy (XPS) were conducted to demonstrate the inhibition mechanism of studied inhibitors at ...
19
Conformational Flexibility and the Interaction of Huperzine A in the Active Site of Acetylcholinesterase: A Quantum Chemical and Charge Density Study
... a quantum chemical calculation and the charge density analysis were performed for the huperzine A molecule lifted from the active site gives its charge density distribution and the electrostatic ...
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Conformational stability, vibrational spectral studies, HOMO LUMO and NBO analyses of 2 bromo 1 Indanol based on quantum chemical calculations
... Quantum chemical calculation were used for 2BI to carry out the optimized geometry and vibrational wavenumbers with the Gaussian 09W program [9] using the B3LYP and HF functional [10, 11] ...
17
QSAR Study of rat liver angiotensin II antagonists compounds
... The various QSAR models have been developed to predict the activities in terms of log 1/C for 11 Rat Liver Angiotensin II Antagonists compounds with the help of quantum chemical and energy descriptors viz. ...
5
Mutagenicity of 5 bromouracil : quantum chemical study
... a chemical reaction involving the making and breaking of bonds, possibly accompanied by stabilisation of the rare tautomer through orbital overlap with the solvent ...
171
QSAR study of anti HIV drugs of 1 2 [(hydroxyethoxy) methyl] 6 (phenylthio) thymine (HEPT) derivatives by using quantum descriptors
... Values of the descriptors of the HEPT (1-[(2-hydroxyethoxy) methyl]-6-(phenylthio)-thymine) derivatives have been calculated using PM3 method and are given in table-2. With the help of these values of descriptors, six ...
6
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 ...
9
Quantum computational calculations of a series of tetrathiafulvalene derivatives linked to N-methylthiocarbamoyl group
... of chemical reactivity and site selectivity of the molecular systems has been effectively handled by the conceptual density functional theory (DFT) ...[21]. Chemical potential, global hardness, global ...
13
Improvement of performance, stability, and
... The SCMP method enables to incorporate quantum chemical solvent effects in MD simulations. 419[r] ...
15
Dispersion theoretic approach to graph theories of charged particles of spin 0, 1/2, 1
... where n 0 and e(t) is the signature of t . We don*t seriously propose the specification 3,2€T> nor equivalent manipulations of the kQ contour. Failing our future finding of an elegant specification, we shall examine ...
188
Network Forming Nanoclusters in Binary As–S/Se Glasses: From Ab Initio Quantum Chemical Modeling to Experimental Evidences
... Despite this argumentation, testifying that compos- itional boundaries of IPh in As–S/Se ChG determined as TM-DSC-probed RW [5–8] are rather artifacts of meas- uring procedure (revealing essential variation in sensitiv- ...
7
Quantum Correlation Calculation Via Semiclassical Concept Using Matlab Model
... So that quantum mechanical calculations suggest that although each individual measurement gives random results, these random results are correlated. This means that immediately after the first measurement, photon ...
5