mulliken charges
![Theoretical Approach to Relate the Reactivity Descriptors and Mulliken Charges with Carcinogenity of Some Methylated Benzo[a]Anthracene](data:image/gif;base64,R0lGODlhAQABAIAAAP///wAAACH5BAEAAAAALAAAAAABAAEAAAICRAEAOw==)
Theoretical Approach to Relate the Reactivity Descriptors and Mulliken Charges with Carcinogenity of Some Methylated Benzo[a]Anthracene
... the Mulliken charges of the carbon atoms at which substitution ...total Mulliken charges for the carbon atoms at these regions were calculated and tabulated in (Table 2) according to ...
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Oxidative Polymerization of Heterocyclic Aromatics Using Soybean Peroxidase for Treatment of Wastewater
... and Mulliken charges were calculated in water, with accompanying charge transfer for calculations in water to visualize the distribution of spin density on the substrate ...
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Geometries, reactivity and binding energy of urea on Mg9O9
... of Mulliken has the advantage of simplicity because its populations overlap divided equally between the two atoms of a bond and ...point charges at atomic centers in order to best reproduce the ...
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INVESTIGATION OF THEORETICAL PROPERTIES OF NOVEL 1-(MORPHOLINE-4-YL-METHYL)-3-METHYL -4-(4-ETHOXYBENZYLIDENAMINO)-4,5-DIHYDRO -1H-1,2,4-TRIAZOL-5-ONE MOLECULE
... moments, mulliken charges, the highest occupied molecular orbitals HOMO, lowest unoccupied molecular orbitals LUMO energys and total energy of the molecule for both methods were ...
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Harish, Harish (2019): Structure and stability of radicals and quantification of electrophilic reactivity. Dissertation, LMU München: Fakultät für Chemie und Pharmazie
... The Fukui function for nucleophilic attack ( f + ) has been calculated using Mulliken charges (Yang and Mortier method). [Figure S9] Correlation between the empirical electrophilicity [r] ...
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Vibrational Analysis and Non Linear Optical Activity of 3-fluoro-4–methylbenzonitrile
... atomic charges has been retrieved by Mulliken population assay ...2004). Mulliken atomic Charges calculation plays an important part in applying quantum chemistry calculation to molecular ...
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Structural and Theoretical Investigation of N’-[(E)-(4 Bromophenyl)(Phenyl)Methylidene]-4-Methylbenzenesulfonohydrazide Crystal Prepared by Slow Evaporation Method
... The Mulliken charges, Highest Occupied Molecular Orbits (HOMO) and Lowest Unoccupied Molecular Orbits (LUMO) analyses have been done in order to calculate the energy gap, Ionization potential, Electron ...
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Vol 5, No 04 (2017)
... Mulliken charges arise from the Mulliken population analysis and provide a means of estimating partial atomic charges from calculations carried out by the methods of computational chemistry, ...
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Computational Quantification of the Physicochemical Effects of Heme Distortion: Redox Control in the Reaction Center Cytochrome Subunit of Blastochloris viridis
... heme-Fe Mulliken atomic charges obtained with and without peripheral H-atom optimization, heme-Fe Mulliken charges from triplet calculations, cluster hierarchy and composition from AHC of ...
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Electronic structure properties of metal oxide surfaces
... In the unrelaxed (‘just-cleaved’) slabs we observe little difference between the slabs having an even number, or an odd number of atomic planes. For example, table 6.4 lists the calculated Mulliken charges ...
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Optimization of Ionic Crosslinking
... charges on the cationic glycerin form ionic bonds with negative charges on anionic cellulose. Figure 2.12 shows this crosslink.[r] ...
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Disclosure, hidden charges and indexed pensions
... The Australian community’s assessment of the retirement incomes policy has not been one of universal acclaim. While many people see the wisdom of saving and investing so that they secure comfortable retirement incomes, ...
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AP Physics - Chp 16 - Electric Charge - Electric Field - 2012.pdf
... Field lines start on positive charges and end on negative charges; the number is proportional to the magnitude of the charge. 16.9 Electric Fields and Conductors[r] ...
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Chemical Reactivity Theory (CRT) Study of the Melanoidin M8: Local Conceptual Density Functional Theory Descriptors
... the Mulliken and NPA atomic charges [44] beginning with single-point energy calculations involving the MN12SX density functional that uses the Def2TZVP basis set in line with the SMD solvation model with ...
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Hartree-fock Methods Analysis Protonated Rhodochrosite Crystal and Potential in the Elimination of Cancer Cells Through Synchrotron Radiation
... set of terms of XY is N - the total number of electrons. The Mulliken population analysis aims first of all to distribute the N electrons on all the basic functions. This is done by taking the diagonal elements of ...
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Theoretical Insights Elucidate Novel Active Phosphonate Esters—Cephalosporin Antibiotics’ Intermediate
... calculated Mulliken atomic charge distribution and frontier molecular orbital analysis of these esters showed that the amino N atom connected to the Thiazole ring of the AT had the maximum negative charge, which ...
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Disclosure, hidden charges and indexed pensions
... The Australian community’s assessment of the retirement incomes policy has not been one of universal acclaim. While many people see the wisdom of saving and investing to secure comfortable retirement incomes, others do ...
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Charges for Childhood Asthma by Hospital Characteristics
... The design of this project was a historical cross-sectional study of a stratified cluster survey of US community hospitals. The dataset used was the publicly available Nationwide Inpatient Sample (NIS), Release 3, for US ...
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Isovector and flavor-diagonal charges of the nucleon
... Figure 1: Illustration of the control over ESC in the isovector charges, g u A − d , g S u − d and g u T − d , with higher statistics on the a09m220 ensemble. The left panels give the results based on 8000 HP ...
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Generation Of Unipolar Field For The Control Of Charges
... of charges was adopted, and equally an existing model for the generation and propagation of EM waves was ...move charges. The aim of the research was that if charges can be moved, then rain cloud can ...
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