Keywords: شارژ اتمی; Sigma phase; Atomic volume; Atomic charge; Nearest neighbor (NN) atoms; Coordination polyhedron (CP);
مقالات ISI شارژ اتمی (ترجمه نشده)
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Keywords: شارژ اتمی; Sigma phase; Atomic order; Atomic charge; Size factor; Number of valence electrons; Total number of electron shells;
Keywords: شارژ اتمی; Nitronyl nitroxide; In silico drug design; Molecular force field; Atomic charge; Molecular mechanics;
Keywords: شارژ اتمی; Vitamin-C electrooxidation; Electronegativity; Carbon; Atomic charge; Surface oxygen;
Keywords: شارژ اتمی; Hydrogen bonds; Infrared intensity; Atomic polar tensor; Atomic charge; Charge flux; Density functional calculation;
Where does charge reside in amino acids? The effect of side-chain protonation state on the atomic charges of Asp, Glu, Lys, His and Arg
Keywords: شارژ اتمی; Quantum Theory of Atoms in Molecules (QTAIM); Amino acids; Quantum Chemical Topology (QCT); Atomic charge; Protonation;
Electron population analysis using a reference minimal set of atomic orbitals
Keywords: شارژ اتمی; Population analysis; Atomic charge; Orthogonalization; Maximum overlap; Molecular orbitals;
Vibrational analyses of 1,3-dibenzoyl-4,5-dihydro-1H-imidazole-2-thione and 1,3-dibenzoyl tetrahydropyrimidine-2(1H)-thione by normal coordinate treatment
Keywords: شارژ اتمی; Vibrational analysis; Thione; Imidazole; Atomic charge; NBO analysis; Normal coordinate analysis
Coordination and binding properties of zwitterionic glutathione with transition metal cations
Keywords: شارژ اتمی; Glutathione; Zwitterion; Transition metal cations; DFT; Atomic charge; Metal ion affinity
Calculating atomic charges in molecules and crystals by a new electronegativity equalization method
Keywords: شارژ اتمی; Electronegativity; Bond ionicity; Atomic radii; Atomic charge; Molecules; Crystals
Intermolecular hydrogen bonding interactions of furan, isoxazole and oxazole with water
Keywords: شارژ اتمی; Heterocyclic molecules; Hydrogen bonding; Stabilization energy; Atomic charge; Occupancies; NBO;
Simple semi-empirical method for evaluating bond polarity in molecular and crystalline halides
Keywords: شارژ اتمی; Atomic charge; Electronegativity; Bond ionicity; Ionization potential; Electron affinity
Molecular charge distribution and charge fluxes from Atomic Polar Tensors: The case of OH bonds
Keywords: شارژ اتمی; IR intensities; DFT calculations; Atomic Polar Tensor; Atomic charge
Theoretical investigation on carbon-centered tri-s-tetrazine and its 10 derivatives
Keywords: شارژ اتمی; Carbon-centered tri-s-tetrazine; Carbanion-like; Atomic charge; Charge distribution; Ionization energy; Pyramid
Computational study of conformations and of sulfinyl oxygen-induced pentacoordination at silicon in 4-chloro-4-silathiacyclohexane 1-oxide and 4,4-dichloro-4-silathiacyclohexane 1-oxide
Keywords: شارژ اتمی; Atomic charge; Conformational free energy; Transannular sulfinyl oxygen-silicon coordination; Pentacoordinated (trigonal bipyramidal) silicon; Transition state;