Keywords: اوربیتال های مولکولی; Hybrid tetrazole; Antimicrobial; Anti-inflammatory; Molecular docking; Molecular orbitals;
مقالات ISI اوربیتال های مولکولی (ترجمه نشده)
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Keywords: اوربیتال های مولکولی; Drugs; Ionic liquids; Density functional theory; Benzalkonium ibuprofenate; Double active pharmaceutical ingredient; NBO analysis; Molecular orbitals; Mulliken charges;
Keywords: اوربیتال های مولکولی; Gold; Tin; Molecular orbitals; Crystal structure
Keywords: اوربیتال های مولکولی; Paraphenylene; Graphene oxide; Molecular orbitals; Emission; Absorption;
Theoretical investigations on the d-p hybridized aromaticity, photoelectron spectroscopy and neutral salts of the LaX2â (X=Al, Ga, In) clusters
Keywords: اوربیتال های مولکولی; Simulated photoelectron spectrum; Lanthanum-doped clusters; d-p hybridized aromaticity; Density functional theory; Molecular orbitals;
Rapid debromination of polybrominated diphenyl ethers (PBDEs) by zero valent metal and bimetals: Mechanisms and pathways assisted by density function theory calculation
Keywords: اوربیتال های مولکولی; Polybrominated diphenyl ethers; Debromination pathways; Nanoscale zerovalent iron; Bimetal; Molecular orbitals;
Hydrogen bond assisted interaction of glutamine with chromium (III) complex of 8-hydroxyquinoline: Experimental and theoretical studies
Keywords: اوربیتال های مولکولی; Chromium(III) complex; Amino acid; DFT; TD-DFT; Mullikan charge; Molecular orbitals; X-ray structure; Antibacterial studies;
Photophysical behavior of some thymol based schiff bases using absorption and fluorescence spectroscopy
Keywords: اوربیتال های مولکولی; Solvent effect; Dipole moment; Solvatochromism; Excited state; Stokes-shift; Molecular Orbitals; Molecular electrostatic potential;
Size effect of V-shaped notches on the electronic transport properties of zigzag graphene nanoribbons
Keywords: اوربیتال های مولکولی; Graphene nanoribbon; Electronic transport; Projected density of states; Molecular orbitals;
Synthesis and spectral properties of near-IR polymethine dyes derived from tris(2,2,3,3,4,4,5,5-octafluoropentyl)-9H-fluorene-2,4,7-trisulfonate
Keywords: اوربیتال های مولکولی; Tris(2,2,3,3,4,4,5,5-octafluoropentyl)-9H-fluorene-2,4,7-trisulfonate; Anionic polymethine dyes; Vis/NIR absorption and fluorescence spectra; DFT and TDDFT calculations; Molecular orbitals; Electronic transitions;
Enhancing 4-propylheptane dissociation with nickel nanocluster based on molecular dynamics simulations
Keywords: اوربیتال های مولکولی; Density functional theory; Hybrid exchangecorrelation functionals; Molecular orbitals; Small metallic clusters; Atoms in molecule; HOMO/LUMO-gap; Ab initio molecular dynamics;
Van der Waals corrected DFT study of adsorption of groups VA and VIA hydrides on graphene monoxide
Keywords: اوربیتال های مولکولی; Graphene monoxide nano flake; Adsorption energy; PDOS; Charge transfer; Molecular orbitals
Evolution of 2, 3â²-bipyridine class of cyclometalating ligands as efficient phosphorescent iridium(III) emitters for applications in organic light emitting diodes
Keywords: اوربیتال های مولکولی; MLCT; metal-to-ligand charge transfer; LC; ligand centered; MC; metal centered; ILET; intramolecular inter-ligand energy transfer; SOC; spinâorbit coupling; ξIr; spinâorbit coupling constant; ISC; intersystem crossing; LEECs; light emitting electro
GPView: A program for wave function analysis and visualization
Keywords: اوربیتال های مولکولی; Computational chemistry; Software; Molecular orbitals; Electronic structures; Excited states;
Spectroscopic studies and molecular orbital calculations of charge transfer complexation between 3,5-dimethylpyrazole with DDQ in acetonitrile
Keywords: اوربیتال های مولکولی; Spectrophotometry; Job’s method; GAMESS computations; Molecular orbitals
Adsorption geometry and electronic structure of iron phthalocyanine on Ag surfaces: A LEED and photoelectron momentum mapping study
Keywords: اوربیتال های مولکولی; Phthalocyanine; Silver; Molecular orbitals; Photoelectron momentum microscopy;
Basicity and the electrochemical behavior of azulen-1-yl-thiazol-2-yl diazenes
Keywords: اوربیتال های مولکولی; Azulene; Thiazole; Diazene; Basicity; Redox reaction; Molecular orbitals
An electronic environment and contact direction sensitive scoring function for predicting affinities of protein–ligand complexes in Contour®
Keywords: اوربیتال های مولکولی; MM-GBSA, molecular mechanics/generalized born surface area; pH, polar hydrogen; nH, non-polar hydrogen; pLP, polar lone pair; nLP, non-polar lone pairScoring function; Protein–ligand interactions; Molecular orbitals; Interaction zones; Binding energy
Electron population analysis using a reference minimal set of atomic orbitals
Keywords: اوربیتال های مولکولی; Population analysis; Atomic charge; Orthogonalization; Maximum overlap; Molecular orbitals;
Efficient algorithm for two-center Coulomb and exchange integrals of electronic prolate spheroidal orbitals
Keywords: اوربیتال های مولکولی; Schrödinger equation; Coulomb integrals; Prolate spheroidal coordinates; Diatomic molecules; Molecular orbitals; Laguerre expansions
Coumarin dyes containing low-band-gap chromophores for dye-sensitised solar cells
Keywords: اوربیتال های مولکولی; Coumarin; Dye-sensitised solar cell; Low-band-gap chromophore; Ethylenedioxythiophene; Molecular orbitals
A study on interaction of Be++, Mg++ and Ca++ with phenylalanine: Binding energies, metal ion affinities and IR signature of complex stability
Keywords: اوربیتال های مولکولی; Divalent metal cations; DFT; Infrared spectra; Molecular orbitals
Synthesis, molecular structure and spectral analysis: DFT–TDDFT computational study of ruthenium complex of tetradentate N,N′-bis(benzimidazole-2yl-ethyl)-ethylenediamine
Keywords: اوربیتال های مولکولی; DFT; Molecular orbitals; TDDFT; Ruthenium (II); Benzimidazole
A quantum chemical study on a set of non-imidazole H3 antihistamine molecules
Keywords: اوربیتال های مولکولی; Molecular orbitals; QSAR; Antihistamine; H3 receptor; Non-imidazole compounds
Electronic characteristics of an extensive series of ruthenium complexes with the non-innocent o-benzoquinonediimine ligand: A pedagogical approach
Keywords: اوربیتال های مولکولی; o-Benzoquinonediimine; bqdi; Density functional theory; DFT; Pedagogy; Molecular orbitals; Electrochemistry; Ligand electrochemical parameters
A general purpose Fortran 90 electronic structure program for conjugated systems using Pariser–Parr–Pople model ☆
Keywords: اوربیتال های مولکولی; Hartree–Fock method; Self-consistent field approach P-P-P model Hamiltonian; Molecular orbitals
Fluorene-fullerene dyads: Modulation of interaction
Keywords: اوربیتال های مولکولی; Fullerene; Fluorene; Dyads; Molecular orbitals;
STM images of a large organic molecule adsorbed on a bare metal substrate or on a thin insulating layer: Visualization of HOMO and LUMO
Keywords: اوربیتال های مولکولی; Molecular orbitals; Hyperconjugation; Insulating thin layer; LT STM;
Fortran 90 implementation of the Hartree–Fock approach within the CNDO/2 and INDO models
Keywords: اوربیتال های مولکولی; 31.15.bu; 31.15.-p; 31.15.xr; 31.10.+zHartree–Fock method; Self-consistent field approach; CNDO/INDO models; Molecular orbitals
c-C5H5 on a Ni(1Â 1Â 1) surface: Theoretical study of the adsorption, electronic structure and bonding
Keywords: اوربیتال های مولکولی; Ni(1Â 1Â 1); Cyclopentadienyl; Chemisorption; Molecular orbitals;
Disulfido iron–manganese carbonyl cluster complexes: Synthesis, structure, bonding and properties of the radical CpFeMn2(CO)7(μ3-S2)2
Keywords: اوربیتال های مولکولی; Manganese; Iron; Disulfido; Radical; Molecular orbitals
A bonding study of cyclopentene (c-C5H8) adsorption on Ni(1 1 1) surface
Keywords: اوربیتال های مولکولی; Bonding; Cyclopentene; Adsorption; Ni(1 1 1); Molecular orbitals
An experimental and theoretical study of the electronic spectra of tetraethylammonium [bis(1,3-dithiole-2-thione-4,5-dithiolato)M(III)] and tetraethylammonium [bis(1,3-dithiole-2-one-4,5-dithiolato)M(III)] (M = Sb or Bi)
Keywords: اوربیتال های مولکولی; UV–vis spectra; Dmit; Dmio; Molecular orbitals; Ab initio; TD-B3LYP
Calculation of the electronic stopping cross-sections of compounds for low energy protons by using molecular orbitals
Keywords: اوربیتال های مولکولی; 34.50.BwStopping power; Protons; Molecular orbitals; LCAO; Firsov theory
Synthesis and characterization of near-infrared absorption tin octabutoxy naphthalocyanines
Keywords: اوربیتال های مولکولی; Tin octabutoxy naphthalocyanine; Near infrared absorption; Q-band; Molecular orbitals
Mechanistic studies of phenolic antioxidants in reaction with nitrogen- and oxygen-centered radicals
Keywords: اوربیتال های مولکولی; Phenolic antioxidants; Bond dissociation enthalpy; Molecular orbitals; Transition states; Nitrogen-centered radicals;
Theoretical study of self-assembled hydrogen-bonded azodibenzoic acid tapes and rosettes
Keywords: اوربیتال های مولکولی; Semi-empirical; Hydrogen bonding; Supramolecular; Molecular orbitals; Density matrices;
Study of the structural characteristics of a group of natural silicates by means of their Kβ emission spectra
Keywords: اوربیتال های مولکولی; X-ray emission spectra; Satellite lines; Silicates; Chemical bonds; Molecular orbitals;
Intramolecular competition between alkenes in ketene-alkene [2+2] cycloaddition. A theoretical study
Keywords: اوربیتال های مولکولی; HF/6-31+Gâ; B3LYP/6-31+Gâ; Ketene; Intramolecular [2+2] cycloaddition; Molecular orbitals;
Imaging molecular orbitals using photoionization
Keywords: اوربیتال های مولکولی; 31.10.+z; 33.60.Fy; Molecular orbitals; Hartree-Fock; X-ray absorption; Photoelectron angular distributions;
Natural bond orbital analysis and density functional study of linear and bent oxo-bridged dimers of rhenium(V)
Keywords: اوربیتال های مولکولی; Rhenium; 3,5-Dimethylpyrazole complexes; Oxo-complexes; DFT calculations; NBO analysis; Molecular orbitals;
Electrochemical reduction properties of A-frame compounds and crystal structure of Pd2(dppm)2(Me)2(Br)+ dimer
Keywords: اوربیتال های مولکولی; Palladium; A-frame; Electrochemistry; X-ray crystallography; Molecular orbitals
Influence of chemical bonding on X-ray spectra of different aluminium compounds
Keywords: اوربیتال های مولکولی; Chemical bonding; X-ray spectrum; Aluminium; Molecular orbitals;
Photoionization cross-sections: a guide to electronic structure
Keywords: اوربیتال های مولکولی; Variable photon energy photoelectron spectroscopy; Transition metal molecules; Photoionization cross-sections; Ionization energies; Molecular orbitals;