Keywords: هندسه مولکولی; Nanofiltration; Rejection; Molecular geometry; Orientation angle; Effective radius; Geometric model;
مقالات ISI هندسه مولکولی (ترجمه نشده)
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Keywords: هندسه مولکولی; Crystal lattice; Hexaaquomagnesium cation; Molecular geometry; Metal complexes;
Keywords: هندسه مولکولی; Ferrocenylpyrimidine derivatives; thin-film electrochemistry; delocalized π-bonding; molecular geometry; density functional theory (DFT)
Keywords: هندسه مولکولی; Liquid crystals; Biaxial phase; Dipolar coupling; Molecular geometry; Oriented molecule; Acetonitrile
Keywords: هندسه مولکولی; Crystal structure; Molecular geometry; Optical properties; Band structure
Growth, Hirshfeld surfaces, spectral, quantum chemical calculations, photoconductivity and chemical etching analyses of nonlinear optical p-toluidine p-toluenesulfonate single crystal
Keywords: هندسه مولکولی; Hirshfeld surfaces; Density of states; Homo-Lumo; Molecular geometry;
Enhancement of the air-stability and optimization of VOC by changing molecular conformation of polyelectrolytes
Keywords: هندسه مولکولی; polyelectrolytes; neutral hole-transporting layer; electronic configuration; molecular geometry; work-function control;
The effect of Rh3+ catalyst on the combustion characteristics of crude vegetable oil droplets
Keywords: هندسه مولکولی; Crude vegetable oil droplet; Rh3+ catalyst; Molecular geometry; Combustion characteristics;
DFT approach to (benzylthio)acetic acid: Conformational search, molecular (monomer and dimer) structure, vibrational spectroscopy and some electronic properties
Keywords: هندسه مولکولی; (Benzylthio)acetic acid; DFT calculations; PES scan analysis; Molecular geometry; Vibrational analysis; HOMO-LUMO; Mulliken atomic charges, MEP and ESP surfaces;
Experimental, theoretical, characterization and optical investigation of a new hybrid material (8-HQ)2[FeCl4]·Cl
Keywords: هندسه مولکولی; Molecular geometry; Hirshfeld surface; DFT/B3LYP/LanL2DZ; TD-DFT; Optical properties and photoluminescence;
A complete computational and spectroscopic study of 2-bromo-1, 4-dichlorobenzene - A frequently used benzene derivative
Keywords: هندسه مولکولی; Vibrational spectroscopy; Molecular geometry; Physic-chemical parameters; Nonlinear optical; Molecular dynamics simulations;
X-ray study of the molecular structure and of the internal ordering degree in 1,3,5-tri-tert-butylbenzene at 363Â K
Keywords: هندسه مولکولی; Molecular geometry; Molecules packing coefficient; Differential radial distribution function of electron density; Short-range ordering in liquid;
Electronic structure and spectroscopic properties of mixed sodium actinide oxides Na2AnO4 (An = U, Np, Pu, Am)
Keywords: هندسه مولکولی; Actinides; Relativistic multireference calculations; DFT; Electronic structure; Molecular geometry; Vibrational frequencies;
Crystal and molecular structures, temperature dependence of the IR and Raman spectra and vibrational dynamics of aquo 4,6-dimethyl-5H-[1,2,3]triazolo[4,5-c]pyridine in a new zwitterionic form
Keywords: هندسه مولکولی; Aquo 4,6-dimethyl-5H-[1,2,3]triazolo[4,5-c]pyridine; Crystal structure; Molecular geometry; FTIR spectra; Raman spectra; Quantum chemical calculations;
Chiral ligand-exchange chromatography with Cinchona alkaloids. Exploring experimental conditions for enantioseparation of α-amino acids
Keywords: هندسه مولکولی; Chiral ligand-exchange chromatography; Cinchona alkaloids; α-Amino acids; Molecular geometry
Molecular structures, charge distributions, and vibrational analyses of the tetracoordinate Cu(II), Zn(II), Cd(II), and Hg(II) bromide complexes of p-toluidine investigated by density functional theory in comparison with experiments
Keywords: هندسه مولکولی; Transition metal halide complexes; p-toluidine; DFT; Molecular geometry; Charge distribution; Vibrational frequency
Comprehensive analysis of the rotational spectrum of 2,2-dichloropropane
Keywords: هندسه مولکولی; Rotational spectrum; Excited vibrational states; Interstate perturbations; Molecular geometry; Hyperfine splitting;
Nanoemulsification of pseudo-ceramide by molecular association with mannosylerythritol lipid
Keywords: هندسه مولکولی; Pseudo-ceramide; Crystals; Emulsions; Lipid; Molecular geometry;
Experimental Raman and IR spectral and theoretical studies of vibrational spectrum and molecular structure of Pantothenic acid (vitamin B5)
Keywords: هندسه مولکولی; FTIR spectra; Raman spectra; PEDs; Molecular geometry; HOMO–LUMO; Electrostatic potential
Coulomb imaging of the concerted and stepwise break up processes of OCS ions in intense femtosecond laser radiation
Keywords: هندسه مولکولی; Coulomb imaging; Molecular geometry; Concerted break up; Stepwise break up; Femtosecond laser; Molecular deformation;
Chelating template-assisted fabrication of cobalt oxide/mesoporous silica composites with diverse mesophases
Keywords: هندسه مولکولی; Chelating template; Nanocomposites; Nanoparticles; Mesophase evolution; Molecular geometry;
Structural and vibrational studies of the potential anticancer agent, 5-difluoromethyl-1,3,4-thiadiazole-2-amino by DFT calculations
Keywords: هندسه مولکولی; 5-Difluoromethyl-1,3,4 thiadiazole-2-amino; DFT calculation; Vibrational spectra; Molecular geometry; Force field;
Micellar growth: Role of molecular geometry and intermolecular hydrogen bonding
Keywords: هندسه مولکولی; Wormlike micelles; Molecular geometry; Intermolecular hydrogen bonding
A structural and vibrational study on the first condensed borosulfate K5[B(SO4)4] by using the FTIR–Raman spectra and DFT calculations
Keywords: هندسه مولکولی; K5[B(SO4)4]; Coordination monodentate; Coordination bidentate; Vibrational spectra; Molecular geometry; Force field
Structural and vibrational studies and molecular force field of zinc difluoromethanesulfinate
Keywords: هندسه مولکولی; Zn(SO2CF2H)2; Coordination monodentate; Coordination bidentate; Vibrational spectra; Molecular geometry; Force field
Vibrational spectra and static vibrational contribution to first hyperpolarizability of naphthopyrans—A combined experimental and DFT study
Keywords: هندسه مولکولی; FT-IR spectrum; Raman spectrum; Molecular geometry; Hyperpolarizabilities; Normal co-ordinate analysis; Naphthopyran
Steric-electronic effects in malarial peptides inducing sterile immunity
Keywords: هندسه مولکولی; Clashes; Steric-hindrance; Ramachandran-plots; Critical-residues; Molecular geometry;
Solvent effect on the vibrational spectra of Carvedilol
Keywords: هندسه مولکولی; Carvedilol; Molecular geometry; Vibrational spectra; Solvent effect; Quantum chemistry
Analysis of the mm- and submm-wave rotational spectra of isotopic cyanamide: New isotopologues and molecular geometry
Keywords: هندسه مولکولی; Cyanamide; Millimetre-wave spectrum; Submillimetre-wave spectrum; Inversion; Isotopic species; Molecular geometry;
Novel potential high-nitrogen-content energetic compound: Theoretical study of diazido-tetrazole (CN10)
Keywords: هندسه مولکولی; Diazido-tetrazole (CN10); Molecular geometry; Electronic structure; Thermodynamic property; Detonation performances;
Twisted molecular geometry and localized electronic structure of the triplet excited gem-diphenyltrimethylenemethane biradical: substituent effects on thermoluminescence and related theoretical calculations
Keywords: هندسه مولکولی; Hammett equation; Electronic structure; Molecular geometry; Electron transfer; Charge recombination;
Theoretical studies on the structures and vibrational spectra of Ni, Pd, and Pt phthalocyanines
Keywords: هندسه مولکولی; Phthalocyanine; DFT method; Molecular geometry; Electronic structure; IR spectra; Raman spectra
Vibrational fundamentals and natural bond orbitals analysis of some tri-fluorinated benzonitriles in ground state
Keywords: هندسه مولکولی; Tri-fluorobenzonitriles; FTIR spectra; Raman spectra; NBO; Molecular geometry; Normal coordinate analysis;
Further VSEPRing about molecular geometries
Keywords: هندسه مولکولی; VSEPR model; Non-bonded interactions; Noble-gas compounds; Xenon hexafluoride; Sulfone structures; Molecular geometry
Evaluation of alkyl sulfate and sulfonate micellar structure at the water–surfactant interphase with simple geometrical calculations
Keywords: هندسه مولکولی; Surfactant; Micelle; Molecular geometry; Head group
Assignment and analysis of the rotational spectrum of bromoform enabled by broadband FTMW spectroscopy
Keywords: هندسه مولکولی; Rotational spectrum; Supersonic expansion; Chirped-pulse FTMW; Millimeter wave spectrum; Hyperfine coupling; Molecular geometry;
A comparative study of suitability on different molecular size descriptors with the consideration of molecular geometry in nanofiltration
Keywords: هندسه مولکولی; Nanofiltration; Molecular size; Molecular geometry; Statistical analysis; Calculated mean size
A DFT study on the vibrational spectroscopy of protoporphyrin IX
Keywords: هندسه مولکولی; Protoporphyrin IX; Vibrational spectra; Quantum chemistry; Molecular geometry; Normal coordinate analysis; Spectrum simulation;
Towards the elaboration of a QM method to describe molecular solutes under the effect of a very high pressure
Keywords: هندسه مولکولی; Density functional theory; Molecular geometry; Environmental and solvent effects; Continuum solvation models;
Isotopic study of the Bâ¼2A1-Xâ¼2A1 transition of calcium monomethoxide using laser excitation and population depletion spectroscopy
Keywords: هندسه مولکولی; Laser spectroscopy; CaOCH3; Population depletion; Double resonance; Molecular geometry; Rotational structure;
Quantum chemical determination of molecular geometries and interpretation of FTIR and Raman spectra for 2,4,5- and 3,4,5-tri-fluoro-benzonitriles
Keywords: هندسه مولکولی; 2,4,5- and 3,4,5-Tri-fluoro-benzonitriles; FTIR spectra; Raman spectra; Vibrational frequencies; Ab initio calculations; Molecular geometry; Atomic charges
Quantum chemical determination of molecular geometries and interpretation of FTIR and Raman spectra for 2,3,4-and 2,3,6-tri-fluoro-benzonitriles
Keywords: هندسه مولکولی; 2,3,4- and 2,3,6-Tri-fluoro-benzonitriles; FTIR spectra; Raman spectra; Vibrational frequencies; Ab initio calculations; Molecular geometry; Atomic charges; Normal coordinate analysis;
Fifty years of the VSEPR model
Keywords: هندسه مولکولی; VSEPR model; LCP model: Lone pairs; Molecular geometry
DFT calculation of the chromyl nitrate, CrO2(NO3)2: The molecular force field
Keywords: هندسه مولکولی; CrO2(NO3)2; Coordination monodentate; Coordination bidentate; DFT; Vibrational spectra; Theoretical study; Molecular geometry; Force field
On the determination of bond lengths by ab-initio methods II: Simplifications and new considerations
Keywords: هندسه مولکولی; Bond length; ab-initio methods; Semiempirical methods; B3LYP; Moeller-Plesset; INDO; Molecular geometry;
Effect of solute geometry and orientation on the rejection of uncharged compounds by nanofiltration
Keywords: هندسه مولکولی; Nanofiltration; Membrane rejection; Molecular geometry; Stokes radius; Desal DK
Spectroscopic and DFT studies of nonclassical and classical radical cations of 7-benzhydrylidenenorbornene analogues: contrasting molecular geometry and electronic structures originating from the different patterns of electronic coupling
Keywords: هندسه مولکولی; Photochemistry; Nonclassical radical cation; DFT calculation; Absorption spectra; Electronic coupling; Molecular geometry;
Substituent effect on molecular geometry and aromaticity of symmetric B-trisubstituted borazine
Keywords: هندسه مولکولی; Borazine; Substituent effect; Molecular geometry; Aromaticity; Aromatic stabilization energy; Magnetic susceptibility exaltation; Nucleus independent chemical shift; NICSzz; AIM;
Electronic properties of polymethine systems
Keywords: هندسه مولکولی; Polymethine dyes; Radicals; Electron structure; Molecular geometry; Quantum-chemical calculation;
19F and 13C spectra of fluorinated and partially fluorinated vinyl alkyl ethers
Keywords: هندسه مولکولی; 13C; Fluorine; NMR spectra; Spin-spin coupling; Ethers; Vinyl compounds; Molecular geometry; Isotope effects; Monomers;