Keywords: تجزیه و تحلیل جمعیت طبیعی; DTNB; 5,5â²-dithiobis(2-nitrobenzoate); DTPA; diethylenetriaminepentaacetic acid; FTIR; Fourier transform infrared spectroscopy; HB; hydrogen bond/bonding; HSA; human serum albumin; HSA-SH; thiol of human serum albumin; HSA-Sâ; thiolate of human se
مقالات ISI تجزیه و تحلیل جمعیت طبیعی (ترجمه نشده)
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Keywords: تجزیه و تحلیل جمعیت طبیعی; Silver–sulfur cluster; Density functional theory; Electron detachment energy; Natural population analysis
The natural food colorant Peonidin from cranberries as a potential radical scavenger - A DFT based mechanistic analysis
Keywords: تجزیه و تحلیل جمعیت طبیعی; OS; Oxidative Stress; ROS; Reactive Oxygen Species; RNS; Reactive Nitrogen Species; PG; Pelargonidin; CY; Cyanidin; DP; Delphinidin; PN; Peonidin; PT; Petunidin; MA; Malvidin; DFT; Density Functional Theory; HF; Hartree Fock; HAT; Hydrogen Atom Transfer;
Polyoxoniobates as a superior Lewis base efficiently catalyzed Knoevenagel condensation
Keywords: تجزیه و تحلیل جمعیت طبیعی; Polyoxoniobates; Base catalysis; Knoevenagel condensation; Natural population analysis;
JANPA: An open source cross-platform implementation of the Natural Population Analysis on the Java platform
Keywords: تجزیه و تحلیل جمعیت طبیعی; Natural Population Analysis; Natural Atomic Orbitals; Atomic charges; Java; Open-source;
Geometries, stabilities, and electronic properties of gold–magnesium (AunMg) bimetallic clusters
Keywords: تجزیه و تحلیل جمعیت طبیعی; AunMg cluster; Density functional theory; Relative stability; Natural population analysis
Structural stability, electronegativity and electronic property of endohedral TM@C24 and exohedral TMC24 (TMÂ =Â Sc, Y and La) metallofullerene complexes: Density-functional theory investigations
Keywords: تجزیه و تحلیل جمعیت طبیعی; Metallofullerene; Structural stability; Frontier orbital analysis; Electronegativity; Natural population analysis;
DFT study on the intermolecular interactions between Aun (n = 2-4) and thymine
Keywords: تجزیه و تحلیل جمعیت طبیعی; Thymine; Small gold cluster; DFT; Natural population analysis; Natural bond orbital; Molecular orbit;
DFT modelling of cobalt and nickel complexes with dithiophosphinic acid
Keywords: تجزیه و تحلیل جمعیت طبیعی; Density functional calculation; Molecular modelling; Phosphinate; Solvent extraction; Density functional methods; Cobalt and nickel complexes; Natural Population Analysis; Frontier molecular orbital;
Relativistic effects on the ground state properties of group 1 and group 11 cyanides estimated from quantum chemical calculations
Keywords: تجزیه و تحلیل جمعیت طبیعی; Relativistic correction; Electron correlation; Natural population analysis; Spin-orbit effect; Ionicity and covalency
Structure and electronic properties of armchair boron nitride nanotubes
Keywords: تجزیه و تحلیل جمعیت طبیعی; Density functional theory; Boron nitride nanotubes; Topological properties; Mulliken population analysis; Natural population analysis; Atoms in molecules; Natural bond orbital;
The absorption wavelengths of sulfur chromophors of ultramarines calculated by time-dependent density functional theory
Keywords: تجزیه و تحلیل جمعیت طبیعی; Restricted and unrestricted density functional theory calculations; Time dependent density functional theory calculations; Electronic structure; Symmetry-breaking; Natural population analysis; Natural resonance theory; Electronic transitions; Chromophores
Red-shifted and improper blue-shifted hydrogen bonds in dimethyl ether (DME)n (n=1-4) and hydrated (DME)n (n=1-4) clusters. A theoretical study
Keywords: تجزیه و تحلیل جمعیت طبیعی; Ab initio; DFT; Proper and improper hydrogen bonding; Interaction energies; Vibrational analysis; Natural population analysis; Topological properties;