[PDF] Top 20 Electrostatic considerations affecting the calculated HOMO LUMO gap in protein molecules
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Electrostatic considerations affecting the calculated HOMO LUMO gap in protein molecules
... the HOMO–LUMO gap decreasing to zero when the cluster radius becomes larger than approximately 10 ˚ A ...band gap of a 2010-atom periodic supercell of bulk water, equilibrated using the ... See full document
9
Structural and quantum chemical studies on aryl sulfonyl piperazine derivatives
... title molecules was investigated and both the positive and negative centers of the molecules were identified using molecular electrostatic potential (MEP) analysis which the results illustrate that ... See full document
10
“Structural, HOMO-LUMO, NBO, NLO Analysis and Reactivity Descriptors of a Series of bis-fused tetrathiafulvalene” by Hanane Tabbi, Tahar Abbaz, Amel Bendjeddou, Didier Villemin, Algeria.
... were calculated to explain the chemical reactivity and the reactive sites in the ...molecular electrostatic potential, NBO, electronic properties, NLO, energy HOMO, LUMO, gap of ... See full document
9
QUANTUM CHEMICAL CORRELATION OF HOMO-LUMO GAP AND ADSORPTION ENERGY OF ZnO AND ZnS
... cutting it in the HyperChem space and crystals with 12, 18,24,30,36 zinc oxide units and zinc sulfide units were created. Geometry optimization of these nanoparticles were done using semi empirical PM3 method. The ... See full document
5
Molecular Modeling, Geometry Optimization and Characterization of Bimetallic Complexes Derived from s Indacene
... were calculated by PM6, parametric ...spectrum calculated using TD-SCF (RPM6) in gas ...of HOMO, LUMO energies and their energy gap. The calculated HOMO-LUMO energy ... See full document
10
Quantum Computational, Experimental Vibrational Spectroscopic and Molecular Docking Investigation of 4-Oxo-4H-Chromone-3-Carboxaldehyde
... been calculated by HF and DFT (B3LYP) methods with the basis set 6- 311G++ (d, p) and the experimental FT-IR and FT-Raman spectra of the title molecule is also recorded in the region 4000 - 400 cm -1 ...The ... See full document
23
DENSITY FUNCTIONAL AND MOLECULAR ORBITAL STUDIES ON THE TOXICITY OF AN ANTI CANCER DRUG FERROCENOPHANE POLYPHENOL AND ITS METABOLITE QUINONE METHIDE
... field. A dipole in the molecule will induce a dipole in the medium and the electric field applied by the solvent dipole will in turn interact with the molecular dipole leading to the net stabilization. Here, Solvation ... See full document
20
Boron Nitride sheet as a novel surface for medical adsorption and drug synthesis
... called purines. Cytosine, thymine, and uracil are all pyrimidines. Uracil replaces thymine in RNA. Adenine, guanine, thymine, cytosine and uracil are bases because of the presence of one or more of the following groups: ... See full document
10
CADD ANALYSIS OF NOVEL COUMARINE DERIVATIVES
... Coumarine are reported as ntifungal,antibacterial,chemotherapeutic,antiinflammantory,antioxidant agent and HIV inhibitors. It also reported as antitumor anticancers activity due to inhibition of cyclin D1and ... See full document
6
A Semi-Empirical Study Of A Highly Lipid-Soluble Anti-Cancer Chemotherapy Drug, 1-(2-Chloroethyl)-3-Cyclohexyl-1-Nitrosourea,(Lomustine)
... according to the Hartree-Fock (HF) calculation method by ArgusLab 4.0.1 software. The molecular mechanics potential energy function were evaluated in terms of energies associated with bonded interactions (bond length, ... See full document
7
Molecular electrostatic potential, HOMO-LUMO and vibrational study of aristolochic acid II using density functional theory
... were calculated in the same level of theory as used for the optimized ...was calculated, employing GAR2PED program [21], along the internal coordinates using localized ...the calculated Raman and IR ... See full document
13
Spectroscopic (UV, NMR) Investigation, Anti-Microbial And Molecular Docking Analysis Of 2,3-Dichloronaphthalene-1,4-Dione
... The electronic spectrum of the dichlone compound was recorded from 200 nm to 800 nm. Experimental UV-vis spectra are shown in Figure 2; acetone is used as solvent for both theoretical and experimental analysis. The ... See full document
8
Orbital engineering: photoactivation of an organofunctionalized polyoxotungstate
... Hybridization with electron withdrawing moieties was shown to tune the frontier orbital energy levels and reduce the HOMO-LUMO gap, leading to direct visible-light p[r] ... See full document
11
Application of Hartree Fock Method for Modeling of Bioactive Molecules Using SAR and QSPR
... positive electrostatic potential (region blue color) of ...positive electrostatic potential ...negative electrostatic potential (region red color) equal to ...negative electrostatic potential ... See full document
24
Theoretical Study of First Singlet Excited State of Para-Substituted Platinabenzene Complexes
... platinabenzene molecules in our ...complexes molecules in the ground state and first singlet-excited state are gathered in Table ...are calculated (Table ... See full document
16
Ground state energy, electronic and chemical properties prediction of acenes derivatives for organic electronic: a DFT insight
... The total ground state, electronic properties of the series of linear acenes and the predicted acenes derivatives at ground state were studied from a theoretical framework. The property was investigated as the function ... See full document
12
Quantum chemical study on the corrosion inhibition property of some heterocyclic azole derivatives
... The more negative the atomic charges of the adsorbed center, more easily the atom can donates its electrons to the unoccupied orbital of the surface of the metal atoms and more easily the electrostatic attraction ... See full document
10
Molecular Structure, NMR, FMO, MEP and NBO Analysis of Ethyl-(Z)-3-phenyl-2-(5-phenyl-2H-1,2,3,4-tetraazol-2-yl)-2-propenoate Based on HF and DFT Calculations
... are calculated and are listed in Table ...the HOMO-LUMO energy gap. A molecule with a small energy gap has high chemical reactivity, low kinetic sta-bility and is a soft molecule, while ... See full document
20
Crystal structure and DFT calculations of 4,5 dichloropyridazin 3 (2H) one
... The six-membered nitrogenated aromatic ring molecules, such as diazines have been very studied [1]. Diazines, such as pyridazine, represent an important class of active molecules [2,3]. These are ... See full document
8
Synthesis, crystal structure, DFT studies and biological activity of (Z)-3-(3-bromophenyl)-1-(1,5-dimethyl-1H-pyrazol-3-yl)-3-hydroxyprop-2-en-1-one
... performances found for structures 5 and 6, also belong- ing to the same family, reach values very close to the ben- omyl fungicide taken as reference. Such differences in the biological activity are obviously dependent ... See full document
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