Molecular properties
The Dalton quantum chemistry program system
... of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational self- consistent-field, Møller–Plesset, configuration-interaction, and coupled-cluster levels of ...of molecular ...
16
Transition from Carbon Nanoballs to Nanocapsules With Reference To Structural and Molecular Electronic Properties
... semi-empirical molecular orbital method, at the level of PM3 type quantum mechanical ...these molecular systems has been suitably ...various molecular properties, energy values, frontier ...
12
PREDICTION OF NOVEL ANTI EBOLA VIRUS COMPOUNDS UTILIZING ARTIFICIAL NEURAL NETWORK (ANN)
... important molecular properties of novel anti-EBOLA compounds following training utilizing properties of 60 known drugs that inhibit proliferation of EBOLA ...of molecular weight, TIBERIUS ANN ...
19
DEVELOPMENT OF ORAL DISINTEGRATING TABLET OF RIZATRIPTAN BENZOATE WITH INHIBITED BITTER TASTE
... Physical properties of the taste masked granules (batch P1, P2, P3) such as bulk density, tapped density, compressibility index, Hausner’s ratio and the angle of repose [21] were ...times. Molecular ...
18
Vibrational, Structural and Electronic properties of 6 methyl nicotinic acid by Density Functional Theory
... vibrational properties of 6- methylnicotinic acid due to its medicinal ...its molecular properties such as equilibrium energy, frontier orbital energy gap, molecular electrostatic potential ...
10
Infrared Spectrum and Sites of Action of Sanguinarine by Molecular Mechanics and ab initio Methods
... form molecular complexes with nucleic acid structures and have attracted recent attention for their prospective clinical and pharmacological ...diverse properties of this alkaloid, via computational methods ...
9
Effects of a naturally occurring amino acid substitution in bovine PrP: a model for inherited prion disease in a natural host species
... the molecular properties of bovine E211K prion protein, characterized the molecular genet- ics of a population of cattle E211K carriers (offspring of the original EK 211 cow) in relation to findings ...
6
Annapoorna Vadivelu*, Saranya A, Gopal V
... ADME properties and Molecular properties were calculated for the synthesized compounds two compounds namely AA1 and AA3 were screened for in vitro-antioxidant by DPPh and Nitric oxide and In Vitro ...
10
QSAR and Docking Studies of Pubchem Derivatives as Potential Alk Inhibitors for Non Small Cell Lung Cancer
... and molecular properties. For the better absorption, the molecular mass should be under 500 ...The molecular weight of crizotinib was found to be ...same molecular mass as that of ...
8
“Regression Analysis: Identifying Molecular Descriptors for HIA, MDCK and Caco-2” by Mukunthan KS, Amritendu Bhattacharya, Trupti Navin Chandra Patel, India.
... 1354 molecular descriptors such as Constitutional descriptors, 2 Ring descriptors, Topological indices, Walk and path counts, Connectivity indices, Information indices, 2D matrix- based descriptors, 2D ...
5
“Study of the Molecular Structure and Chemical Reactivity of a Series of p-Nitrophenyl Benzene-fused bis tetrathiafulvalenes by DFT Calculations” by Amel Bendjeddou, Tahar Abbaz, Abdelkrim Gouasmia, Didier Villemin, Algeria.
... frontier molecular orbital determine the way in which the molecule interacts with other ...occupied molecular orbital), which can be thought the outermost orbital containing electrons, tends to give these ...
12
POLYOX (POLYETHYLENE OXIDE) MULTIFUNCTIONAL POLYMER IN NOVEL DRUG DELIVERY SYSTEM
... its molecular weight. Lower molecular weight Polyox are widely used for immediate drug release based on erosion properties of the polymer like quick dissolving film and high molecular weight ...
7
Investigation of electronic structure and optical properties of organic molecular semiconductor materials by X ray spectroscopies
... Investigation of Electronic Structure and Optical Properties of Organic Molecular Semiconductor.. Materials by X-ray Spectroscopies.[r] ...
190
Spectral properties of some matrices related to topological indices
... a molecular graph. A topological index is a kind of molecular descriptor which anticipates some properties of chemical ...many properties are discovered, see ...
6
The dielectric properties of metal thiocarboxamide complexes and their molecular complexes with iodine
... transfer complex are compared in Table 6. From this table, it is evident that when ETH or metal thiocarboxamide form molecular complexes with iodine, there is an increase in the dipole moments after complexation. ...
6
Molecular communications with longitudinal carrier waves : baseband to passband modulation
... Molecular communication via diffusion (MCvD) has at- tracted significant research interest in recent years [1]. MCvD exists in nature at both the nano-scale and macro-scale [2], offers certain energy and ...
5
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
Measuring the mechanical properties of molecular conformers
... of molecular adsorbates. To date, however, the extent to which molecular conformation affects the force required to push or pull a single molecule has not been ...
7
Synthesis and Characterization of Novel Corrosion Inhibitor Derived from Oleic Acid: 2-Amino 5-Oleyl-1,3,4-Thiadiazol (AOT)
... the molecular structure of the product and its inhibition efficiency, electrochemical studies such as potentiodynamic polarization and electrochemistry impedance spectroscopy were ...
12
Molecular level targeting of hepatic glucokinase by computational docking approach in the treatment of type 2 diabetes
... physiochemical properties with information such as the chemical structure, molecular formula, weight, logP, hydrogen bond donor, hydrogen bond acceptor, characteristics of the compound ...
6