Keywords: پتانسیل الکترواستاتیکی مولکولی; X-ray powder diffraction; Crystal structure determination; Hirshfeld surface analysis; Molecular electrostatic potential; Electronic structure;
مقالات ISI پتانسیل الکترواستاتیکی مولکولی (ترجمه نشده)
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Keywords: پتانسیل الکترواستاتیکی مولکولی; Quinacridone; Organic light emitting diodes; Nonlinear optics; Molecular electrostatic potential; Density functional theory;
Keywords: پتانسیل الکترواستاتیکی مولکولی; Magnesium phthalocyanine derivatives; Crystal structure; Reactivity; UV-Vis spectroscopy; Molecular electrostatic potential; TD-DFT;
Keywords: پتانسیل الکترواستاتیکی مولکولی; Phosphorus ylides; Carbon dioxide; Activation strain model; Global electron density transfer; Molecular electrostatic potential;
Keywords: پتانسیل الکترواستاتیکی مولکولی; Oxime ether derivative; X-ray powder diffraction; Hirshfeld surface analysis; Molecular electrostatic potential; Electronic structure; YPZXETSODCNNGJ-UHFFFAOYSA-N; DTPTUHOBBLKUHU-UHFFFAOYSA-N; ZNBPFMCLRIERRJ-UHFFFAOYSA-N;
Keywords: پتانسیل الکترواستاتیکی مولکولی; DNA methylation; DNA-bases tautomerism; Halogen bond; Molecular electrostatic potential; MP2 calculations;
Keywords: پتانسیل الکترواستاتیکی مولکولی; Molecular electrostatic potential; Ab initio; QTAIM; NBO; Cooperativity;
Keywords: پتانسیل الکترواستاتیکی مولکولی; Insecticides; Quantum chemistry calculations; Conformational features; Molecular electrostatic potential; Toxicological effect; Aphid; Myzus persicae; Acyrthosiphon pisum;
Keywords: پتانسیل الکترواستاتیکی مولکولی; Amino acid ionic liquids; M05-2X functional; Hydrogen bonding; 'Atoms in Molecules'; Molecular electrostatic potential; Frequency shift;
Keywords: پتانسیل الکترواستاتیکی مولکولی; Purines; Microwave-assisted synthesis; Antiproliferative agents; Cell cycle analysis; HeLa; human cervical carcinoma cells; MEP; molecular electrostatic potential; MW; microwave irradiation; P-gp; P-glycoprotein; UPQIILJRYHYHQB-UHFFFAOYSA-N; FLDPTZXFXIMRB
Keywords: پتانسیل الکترواستاتیکی مولکولی; Density functional theory; Brucine; Strychnine; Molecular electrostatic potential; Hyperpolarizability;
Keywords: پتانسیل الکترواستاتیکی مولکولی; Density functional theory; Stability; Bond dissociation energy; Molecular electrostatic potential;
Conformational and NBO studies of serotonin as a radical scavenger. Changes induced by the OH group
Keywords: پتانسیل الکترواستاتیکی مولکولی; Serotonin; Atoms in molecules theory; Density functional theory; Ionization potentials; Bond dissociation enthalpies; Molecular electrostatic potential; Natural bond orbital analysis; Conformational search;
Sublimation enthalpy of 1-aminoadamantane: Comparison of theory and experiment
Keywords: پتانسیل الکترواستاتیکی مولکولی; Enthalpy of sublimation; Molecular electrostatic potential;
Photophysical behavior of some thymol based schiff bases using absorption and fluorescence spectroscopy
Keywords: پتانسیل الکترواستاتیکی مولکولی; Solvent effect; Dipole moment; Solvatochromism; Excited state; Stokes-shift; Molecular Orbitals; Molecular electrostatic potential;
DFT, spectroscopic studies, NBO, NLO and Fukui functional analysis of 1-(1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethylidene) thiosemicarbazide
Keywords: پتانسیل الکترواستاتیکی مولکولی; Density functional theory; HOMO-LUMO; Molecular electrostatic potential; Thiosemicarbazide and Fukui function;
Improving the first hyperpolarizability of anthracene through interaction with HX molecules (XF, Cl, Br): A theoretical study
Keywords: پتانسیل الکترواستاتیکی مولکولی; First hyperpolarizability; Optical activity; Molecular electrostatic potential; Anthracene; Hydrogen-Ï interaction;
Molecular dynamic simulations, ALIE surface, Fukui functions geometrical, molecular docking and vibrational spectra studies of tetra chloro p and m-xylene
Keywords: پتانسیل الکترواستاتیکی مولکولی; Molecular dynamics; Average local ionization energy; Molecular electrostatic potential; Global reactivity descriptor; Molecular docking;
Role of cosolvents in enhancing the performance of ILs for extraction of linolenic acid from tallow seed oil
Keywords: پتانسیل الکترواستاتیکی مولکولی; DMF; N,N-dimethylformamide; DPA; docose hexaenoie acid; EPA; eicosapntemacnioc acid; FAMEs; fatty acid methyl esters; IL; ionic liquid; MEP; molecular electrostatic potential; MMA; methylene methacrylate; UFAMEs; unsaturated fatty acid methyl esters; [EMI
Molecular characterization, DFT and TD-DFT calculations of morpholinium tetra chloropalladate (II)
Keywords: پتانسیل الکترواستاتیکی مولکولی; Morpholine; Vibrations; Molecular electrostatic potential; Density function;
Phosphorus ylides as a new class of compounds in CO2 activation: Thermodynamic and kinetic studies
Keywords: پتانسیل الکترواستاتیکی مولکولی; Phosphorus ylides; Carbon dioxide; Kinetic parameter; CO2 activation; Molecular electrostatic potential;
Density functional theory analysis and molecular docking evaluation of 1-(2, 5-dichloro-4-sulfophenyl)-3-methyl-5-pyrazolone as COX2 inhibitor against inflammatory diseases
Keywords: پتانسیل الکترواستاتیکی مولکولی; Pyrazolone; Molecular docking; Anti-inflammation; Density functional theory; Molecular electrostatic potential; Cyclooxygenase;
Melatonin charge transfer complex with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone: Molecular structure, DFT studies, thermal analyses, evaluation of biological activity and utility for determination of melatonin in pure and dosage forms
Keywords: پتانسیل الکترواستاتیکی مولکولی; Melatonin; DDQ; Charge transfer; TD-DFT; Molecular electrostatic potential; Spectrophotometry; Thermal analyses; Molecular docking;
Interaction between temozolomide and HCl: Preferred binding sites
Keywords: پتانسیل الکترواستاتیکی مولکولی; H-bonds; Regioselectivity; Molecular electrostatic potential; NBO;
Detailed surface study of adsorbed nickel on Al12N12 nano-cage
Keywords: پتانسیل الکترواستاتیکی مولکولی; Nano-cages; Al12N12; Nickel; Density functional theory; Adsorption; Molecular electrostatic potential;
Spectroscopic and quantum chemical studies of molecular geometry, frontier molecular orbital, NLO, NBO analysis of 7-chloro-1 methyl-5-phenyl-1,5-dihydro-benzo[1,4]diazepine-2,4-dione
Keywords: پتانسیل الکترواستاتیکی مولکولی; Vibrational frequency assignments; NMR; Molecular electrostatic potential
Theoretical and experimental investigations on molecular structure of 7-Chloro-9-phenyl-2,3-dihydroacridin-4(1H)-one with cytotoxic studies
Keywords: پتانسیل الکترواستاتیکی مولکولی; 7-Chloro-9-phenyl-2,3-dihydroacridin-4(1H)-one; Thermal studies; FT-IR; Raman; NMR spectra; XRD structural parameters; Molecular electrostatic potential; HOMO–LUMO
Synthesis, spectral analysis and quantum chemical studies on molecular geometry of (2E,6E)-2,6-bis(2-chlorobenzylidene)cyclohexanone: Experimental and theoretical approaches
Keywords: پتانسیل الکترواستاتیکی مولکولی; Cyclohexanone; Density functional theory; Hyperpolarizability; Natural bond orbital; Non linear optical; Molecular electrostatic potential
Reactivity of the magnesium phthalocyanine in dry 3,5-lutidine, in 3,5-lutidine/DMSO and in 3,5-lutidine/acetylacetone systems
Keywords: پتانسیل الکترواستاتیکی مولکولی; Magnesium phthalocyanine derivatives; Crystal structure; UV–Vis spectroscopy; Vibrational spectra; Molecular electrostatic potential
Determination of reactive properties of 1-butyl-3-methylimidazolium taurate ionic liquid employing DFT calculations
Keywords: پتانسیل الکترواستاتیکی مولکولی; DFT; Ionic liquids; NMR and IR; Molecular electrostatic potential; Averaged local ionization energy; Fukui functions; Bond dissociation energies; Degradation intermediates;
Halogen bonding in the antibacterial 1,2,4-triazole-3-thione derivative - Spectroscopic properties, crystal structure and conformational analysis
Keywords: پتانسیل الکترواستاتیکی مولکولی; YUYOCLYQZCTTAV-SBSWQMLXSA-N; Conformational analysis; Rotational disorder; Molecular electrostatic potential; Mercaptotriazoles; Halogen bonding;
Molecular structure, vibrational and 13C NMR spectra of two ent-kaurenes spirolactone type diterpenoids rabdosinate and rabdosin B: A combined experimental and density functional methods
Keywords: پتانسیل الکترواستاتیکی مولکولی; 6,7-Seco-ent-kaurenes spirolactone type diterpenoids; DFT; Molecular electrostatic potential; Frontier molecular orbitals;
Synthesis, characterisation and DFT calculations of the magnesium phthalocyanine complexes with n-butanol and n-pentanol
Keywords: پتانسیل الکترواستاتیکی مولکولی; Magnesium phthalocyanine; Pentacoodinated MgPc derivatives; Crystal structure; DFT; Molecular electrostatic potential; UV–Vis spectroscopy
Structural characterisation and DFT calculations of three new complexes of zinc phthalocyanine with n-alkylamines
Keywords: پتانسیل الکترواستاتیکی مولکولی; Zinc phthalocyaninate complexes; n-Alkylamine; Crystal structure; UV–Vis spectroscopy; DFT; Molecular electrostatic potential
Conformational stability, spectroscopic (FT-IR & FT-Raman), HOMO–LUMO, NBO and thermodynamic function of 4-(trifloromethoxy) phenol
Keywords: پتانسیل الکترواستاتیکی مولکولی; FT-IR spectra; FT-Raman spectra; 4-(Trifluromethoxy) phenol; First order hyperpolarizability; Molecular electrostatic potential; Thermodynamic functions
Characterizing the multiple non-covalent interactions in N, S-heterocycles-diiodine complexes with focus on halogen bonding
Keywords: پتانسیل الکترواستاتیکی مولکولی; Halogen bonding; Multiple non-covalent interactions; Electron density; Molecular electrostatic potential; Atomic dipole moment; Alkenylthioquinoline-diiodine complex;
Molecular structure and vibrational bands and 13C chemical shift assignments of both enmein-type diterpenoids by DFT study
Keywords: پتانسیل الکترواستاتیکی مولکولی; Enmein type diterpenoids; Molecular electrostatic potential; DFT; LUMO; HOMO;
Competition between lone pair-Ï, halogen bond, and hydrogen bond in adducts of water with perhalogenated alkenes C2ClnF4ân (n = 0-4)
Keywords: پتانسیل الکترواستاتیکی مولکولی; Halogenated alkene; NBO; Molecular electrostatic potential; Electron density shift; SAPT;
Quantum chemical studies, natural bond orbital analysis and thermodynamic function of 2,5-dichlorophenylisocyanate
Keywords: پتانسیل الکترواستاتیکی مولکولی; Vibrational spectra; HOMO–LUMO; NBO analysis and perturbation theory; Thermodynamic properties; Molecular electrostatic potential; Optimization geometry
Experimental and theoretical investigation of the molecular structure, conformational stability, hyperpolarizability, electrostatic potential, thermodynamic properties and NMR spectra of pharmaceutical important molecule: 4′-Methylpropiophenone
Keywords: پتانسیل الکترواستاتیکی مولکولی; FT-IR spectra; FT-Raman spectra; 4′-Methylpropiophenone; First order hyperpolarizability; Molecular electrostatic potential; HOMO–LUMO
Computational simulation of the effect of quantum chemical parameters on the molecular docking of HMG-CoA reductase drugs
Keywords: پتانسیل الکترواستاتیکی مولکولی; DFT calculations; Molecular docking; HMG-CoA reductase; Inhibition efficiency; Molecular electrostatic potential;
Evaluation of reduced point charge models of proteins through Molecular Dynamics simulations: Application to the Vps27 UIM-1–Ubiquitin complex
Keywords: پتانسیل الکترواستاتیکی مولکولی; Molecular electrostatic potential; Electron density; Smoothing of molecular fields; Critical points; Point charge model; Protein; Ubiquitin complex
A TD-DFT study of the absorption spectra of mono-nitrated fluoranthenes
Keywords: پتانسیل الکترواستاتیکی مولکولی; Nitrated fluoranthenes; Nitro group orientation; Time-dependent density functional theory; Singlet excited states; HOMO-LUMO gaps; Molecular electrostatic potential;
A density functional theory study of the reactivity descriptors and antioxidant behavior of Crocin
Keywords: پتانسیل الکترواستاتیکی مولکولی; DFT; Crocin; Fukui function; Antioxidant activity; Molecular electrostatic potential;
Study of structure-activity relationship of enantiomeric, protonated and deprotonated forms of warfarin via vibrational spectroscopy and DFT calculations
Keywords: پتانسیل الکترواستاتیکی مولکولی; Warfarin; Enantiomer; Molecular electrostatic potential; DFT method; Potential energy distribution;
Characterization of structure and 1H NMR of methyl viologen encapsulated noria and substituted noria hosts from density functional theory
Keywords: پتانسیل الکترواستاتیکی مولکولی; Noria; Methyl viologen; Density functional theory; Molecular electrostatic potential;
Molecular structure, vibrational spectra, NLO and MEP analysis of bis[2-hydroxy-кO-N-(2-pyridyl)-1-naphthaldiminato-кN]zinc(II)
Keywords: پتانسیل الکترواستاتیکی مولکولی; Schiff base metal complex; Density functional theory; CAM-B3LYP; NLO; Molecular electrostatic potential;
Quantum chemical, spectroscopic and X-ray diffraction studies of 5-methoxy-2-({4-[3-methyl-3-mesityl-cyclobutyl]-thiazol-2-yl}-hydrazonomethyl)-phenol
Keywords: پتانسیل الکترواستاتیکی مولکولی; Computational chemistry; X-ray structure determination; NMR spectroscopy; Frontier molecular orbitals; Molecular electrostatic potential;
Geometrical criteria versus quantum chemical criteria for assessment of intramolecular hydrogen bond (IMHB) interaction: A computational comparison into the effect of chlorine substitution on IMHB of salicylic acid in its lowest energy ground state confor
Keywords: پتانسیل الکترواستاتیکی مولکولی; Density functional theory; Intramolecular hydrogen bond; Substituted salicylic acid; Atoms-in-molecule; Molecular electrostatic potential; Resonance-assisted hydrogen bonding;
Preparation, characterization, spectroscopic (FT-IR, FT-Raman, UV and visible) studies, optical properties and Kubo gap analysis of In2O3 thin films
Keywords: پتانسیل الکترواستاتیکی مولکولی; In2O3; Spray pyrolysis; Photo acoustic; Kubo gap; Frontier molecular orbital energies; Molecular electrostatic potential;