Keywords: مدل پیوستگی قطبی; Fullerene; Solvation free energy; Polarizable continuum model; Molecular dynamics; Free energy perturbation; Umbrella sampling; Cavitation energy;
مقالات ISI مدل پیوستگی قطبی (ترجمه نشده)
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The role of metal substitution in the promiscuity of natural and artificial carbonic anhydrases
Keywords: مدل پیوستگی قطبی; B3LYP; Becke 3 parameter Lee - Yang - Parr functional; CA; carbonic anhydrase; CHARMM; Chemistry at HARvard Molecular Mechanics; DFT; density functional theory; FF; force field; MD; Molecular Dynamics; NAMD; Nanoscale Molecular Dynamics; NBO; Natural
Keywords: مدل پیوستگی قطبی; Solvent effect; Polarizable Continuum Model; Vibrational spectroscopy;
Keywords: مدل پیوستگی قطبی; Hydration free energy; Implicit solvent models; Polarizable continuum model;
Keywords: مدل پیوستگی قطبی; FT-IR spectra; Density functional theory; Polarizable continuum model; Molecularly imprinted polymers; Gallic acid; Prepolymerization complex;
Keywords: مدل پیوستگی قطبی; Phenanthroimidazole; Iridium complexes; Red emission; Self-quenching; Electroluminescent properties; AFM; Atomic force microscopy; CT; charge transfer; DFT; density functional theory; EDLs; electrical double layers; EL; electroluminescence; Hppy; 2-phenyl
DFT and MP2 conformational study of 3,6-anhydro-α-d-galactose in gas phase and in aqueous solvent
Keywords: مدل پیوستگی قطبی; 3,6-anhydro-α-d-galactose; Relaxed isoenergetic maps; DFT methods; Gas phase; Solvent; Polarizable continuum model;
DFT study of the intramolecular double proton transfer of 2,5-diamino-1,4-benzoquinone and its derivatives, and investigations about their aromaticity
Keywords: مدل پیوستگی قطبی; Double proton transfer; Intramolecular; Mechanism; NICS; DFT; HOMA; Polarizable continuum model;
Electrostatic surface potential analysis of the I3- ion in the gas phase, the condensed phase and a novel extrapolation to the solid state
Keywords: مدل پیوستگی قطبی; Triiodide; Electrostatic surface potential; Polarizable continuum model; Point charges; Stabilization energy; Interaction energy;
Topological analysis of metal–ligand and hydrogen bonds in transition metal hybrid structures – A computational study
Keywords: مدل پیوستگی قطبی; Transition metal; Ligand; Polarizable continuum model; ELI-D; DFT
A DFT and TDDFT investigation of interactions between pyrene and amino acids with cyclic side chains
Keywords: مدل پیوستگی قطبی; Pyrene; Amino acid; Intermolecular charge transfer; Density functional theory; Time-dependent density functional theory; Polarizable Continuum Model;
Spectral features of guanidinium-carboxylate salt bridges. The combined ATR-IR and theoretical studies of aqueous solution of guanidinium acetate
Keywords: مدل پیوستگی قطبی; Contact ion pair; Intermolecular hydrogen bonds; DFT computations; Polarizable continuum model; Classical MD simulations;
Quantum calculations of acidity constants of hydro[60]fullerenes in DMSO
Keywords: مدل پیوستگی قطبی; Hydrofullerene; Pentadienyl moiety; pKa; Density functional theory; Polarizable continuum model;
Experimental and theoretical study of the cation binding properties of macrocyclic dehydrodibenzopyrido[15]annulenes
Keywords: مدل پیوستگی قطبی; Dehydroannulenes; Dehydrodibenzopyrido[15]annulenes; Time-dependent DFT; Polarizable continuum model; Metal cation binding; Protonation
A DFT and TDDFT investigation of interactions between 1-hydroxypyrene and aromatic amino acids
Keywords: مدل پیوستگی قطبی; 1-Hydroxypyrene; Aromatic amino acid; Intermolecular charge transfer; Density functional theory; Time-dependent density functional theory; Polarizable Continuum Model;
The cavity electromagnetic field within the polarizable continuum model of solvation: An application to the real-time time dependent density functional theory
Keywords: مدل پیوستگی قطبی; Cavity field effects; Polarizable continuum model; Real-time TDDFT;
Study of lipophilicity and membrane partition of 4-hydroxycoumarins by HPLC and PCA
Keywords: مدل پیوستگی قطبی; CHI; chromatographic hydrophobicity index; DFT; density functional theory; IAM; immobilized artificial membrane; MeOH; methanol; PA; proton affinity; PCA; principle component analysis; PCM; polarizable continuum model; RMSE; root mean square error; SRR; s
Isolation, identification and radical scavenging activity of phlorotannin derivatives from brown algae, Ecklonia maxima: An experimental and theoretical study
Keywords: مدل پیوستگی قطبی; Brown algae; Ecklonia maxima; Phlorotannins; Radical scavenging activity; Hydrogen atom transfer mechanism; AAPH; 2,2â²-Azobis (2-methylpropionamidine) dihydrochloride; ABTS; 2,2â²-azino-bis(3-ethylbenzothiazoline-6-sulphonic acid; BDE; bond dissociatio
Theoretical investigation on properties of the ground and lowest excited states of a red emitter with donor-Ï-acceptor structure
Keywords: مدل پیوستگی قطبی; Excited states; Exchange correlation functional; Electronic transition; Time-dependent density functional theory; Polarizable continuum model;
Theoretical descriptor for the correlation of aquatic toxicity of ionic liquids by quantitative structure–toxicity relationships
Keywords: مدل پیوستگی قطبی; Ionic liquid; Toxicity; Vibrio fischeri; QSAR; Polarizable continuum model
Calculation of solid state molecular ionisation energies and electron affinities for organic semiconductors
Keywords: مدل پیوستگی قطبی; Density functional theory; Polarizable continuum model; Ionisation energy; Electron affinity; Cancellation of errors
Medium effect on the equilibrium geometries, vibrational frequencies and solvation energies of sulfanilamide
Keywords: مدل پیوستگی قطبی; Solvent effect; Sulfanilamide; Polarizable continuum model; Vibrational frequency; Solvation free energy;
Calculation of ionization potential of amorphous organic thin-films using solvation model and DFT
Keywords: مدل پیوستگی قطبی; 31.15ap; 31.15E; 73.61PhDensity functional theory; Polarizable continuum model; Ionization potential; Ultraviolet photoemission spectroscopy; Organic thin-film
Calculation of electron affinity, ionization potential, transport gap, optical band gap and exciton binding energy of organic solids using ‘solvation’ model and DFT
Keywords: مدل پیوستگی قطبی; 31.15.ap; 31.15.ee; 31.15.es; 31.15.E; 73.61.phDensity functional theory; Polarizable continuum model; Electron affinity; Ionization potential; Transport gap; Exciton binding energy; Organic solid
PCM/TD-DFT study of the two lowest excited states of uracil derivatives in solution: The effect of the functional and of the cavity model
Keywords: مدل پیوستگی قطبی; Excited states; TD-DFT; Polarizable Continuum Model; DNA;
Solvation of monovalent anions in formamide and methanol: Parameterization of the IEF-PCM model
Keywords: مدل پیوستگی قطبی; Free energy of solvation; Polarizable continuum model; Formamide; Methanol;
Theoretical simulation of the nine infrared vibrational frequencies of HNO3 in the gas phase and in an argon matrix
Keywords: مدل پیوستگی قطبی; Density functional calculations; Nitric acid; Anharmonic frequency; Matrix effect; Polarizable continuum model;
Towards the understanding of the chromatic behaviour of triphenylmethane derivatives
Keywords: مدل پیوستگی قطبی; Arylcarbonium ions; Electronic spectra; Polarizable continuum model; TD-DFT;
Solvation of monovalent anions in acetonitrile and N,N-dimethylformamide: Parameterization of the IEF-PCM model
Keywords: مدل پیوستگی قطبی; Free energy of solvation; Polarizable continuum model; CH3CN; DMF;
Volume, surface and UNIQUAC interaction parameters for imidazolium based ionic liquids via Polarizable Continuum Model
Keywords: مدل پیوستگی قطبی; Polarizable Continuum Model; Volume and surface parameters; Solute cavity; Gaussian 98; Imidazolium based ionic liquids;