Keywords: شیمی محاسباتی; 2-Isopropoxyphenol; Molecularly imprinted polymer; Computational chemistry; Cyclic voltammetry; Differential pulse voltammetry;
مقالات ISI شیمی محاسباتی (ترجمه نشده)
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Keywords: شیمی محاسباتی; Naphthoxazoles; Naphthothiazoles; Enthalpy of formation; Vapour pressure; Gibbs energy of formation; Enthalpy of fusion; Enthalpy of sublimation/vaporization; Computational chemistry;
Keywords: شیمی محاسباتی; Computational chemistry; Critical properties; Density; 2,4-Dimethylpyrrole; 2,5-Dimethylpyrrole; Enthalpy of combustion; Entropy; Heat capacity; Ideal-gas properties; 1-Methylpyrrole; Pyrrole; Vapor pressure;
Keywords: شیمی محاسباتی; Estrogenic micropollutants; Water effluent; Biosensors; Computational chemistry; Molecular modeling;
Keywords: شیمی محاسباتی; Perimidine derivatives; Corrosion inhibition; Mild steel; Acid; Computational chemistry;
Keywords: شیمی محاسباتی; Quinoxaline and Brimonidine; Kinetic and thermodynamic parameters; Redox process; Computational chemistry;
Keywords: شیمی محاسباتی; Acetate; Copper complexation; Computational chemistry; Molecular dynamics; Quantum chemistry;
Keywords: شیمی محاسباتی; Pyrazine; 1,3,4-Thidiazole; Antimicrobial activity; Computational chemistry; DFT;
Keywords: شیمی محاسباتی; Antitumor agents; Heterocycles; Computational chemistry; QSAR; Drug research; Cell culturing; HLHKGSQUPWRPCM-UHFFFAOYSA-N; GNPURUKWBFKGFM-UHFFFAOYSA-N; BBSPOVDYMXJKNC-UHFFFAOYSA-N; OYXOMQFNKWWPEH-UHFFFAOYSA-N; NUYSFWKSEMHOEH-UHFFFAOYSA-N; PQZUQIGPIKINMG-U
Theoretical study of disproportionation reaction of fluorinated ethylenes
Keywords: شیمی محاسباتی; Global warming; Chlorofluorocarbon; Computational chemistry; Density functional theory; Natural bond orbital theory;
Keywords: شیمی محاسباتی; Computational chemistry; Density functional theory calculations; Dimethyldihydropyrene; Energy transfer; Photosensitizer; Endoperoxide;
Keywords: شیمی محاسباتی; Fluoroquinolone antibiotics; Biofilms; Alkali-earth metals; Bridging energy; Computational chemistry; Escherichia coli;
Keywords: شیمی محاسباتی; Methoxy-cinnamic acid; 1,3,4-Thiadiazole; Antioxidant properties; Radical scavenging activities; Computational chemistry; Density functional theory;
Keywords: شیمی محاسباتی; Random forest; Drug discovery; Molecular descriptors; Computational chemistry;
Keywords: شیمی محاسباتی; Ã
; Angstrom; AFM; atomic force microscopy; AMBER; Assisted Model Building and Energy Refinement R. Salomon-Ferrer, D.A. Case, R.C. Walker, An overview of the Amber biomolecular simulation package, WIREs Comput. Mol. Sci. 3 (2012) 198-210; BSA; Bovine s
Keywords: شیمی محاسباتی; Heat of formation; Dicyclopentadiene; Isomers; Computational chemistry;
Keywords: شیمی محاسباتی; Computational chemistry; Dative bonding; Density functional theory; Cheminformatics; Coupled cluster theory; Molecular modeling; Molecular informatics; Chemical data repositories;
Keywords: شیمی محاسباتی; Computational chemistry; Hydrogen transfer; Kinetic modeling; Anharmonic torsion; Tunneling correction;
Keywords: شیمی محاسباتی; Radicals; Br3- ion; TEMPO; X-ray diffraction; Reaction mechanisms; Bromide 1-hydroxy-2,2,6,6-tetramethyl-1-piperidinium salt; Computational chemistry
Keywords: شیمی محاسباتی; Computational chemistry; Density; Entropy; Heat capacity; Ideal-gas properties; Indan; Phase-transition properties; Vapor pressure
Keywords: شیمی محاسباتی; Electronically nonadiabatic decomposition; Computational chemistry; Energetic salts; Conical intersections; Electronically excited states; CASSCF, CASPT2, CASMP2 calculations;
Keywords: شیمی محاسباتی; Benzoic acid derivatives; Organosilicon compounds; Computational chemistry; Vibrational spectra; Electronic absorption spectra; HOMO-LUMO
Keywords: شیمی محاسباتی; Cellulose conformation; Helical chirality; Computational Chemistry; Twist of Cellulose;
Keywords: شیمی محاسباتی; Hydrogen; Isotope effects; Stratospheric ozone; Computational chemistry
Keywords: شیمی محاسباتی; Toluene dioxigenase; Computational chemistry; Molecular docking; Cis-cyclohexadienediols;
Keywords: شیمی محاسباتی; Metal–organic framework; Molecular simulation; Computational chemistry; Theoretical chemistry; Quantum chemistry; Molecular dynamics
Keywords: شیمی محاسباتی; Computational chemistry; Hydrogen abstraction; Kinetic modeling; Anharmonic torsion; Tunneling correction;
Keywords: شیمی محاسباتی; Free radical; Homolytic substitution; Kinetics; Computational chemistry;
Keywords: شیمی محاسباتی; Triarylmethane dye; Characterization; Electrochemistry; Computational chemistry; Optical spectroscopy; Commercial dyes
Keywords: شیمی محاسباتی; Carbon dioxide; Borohydride; Formate; Computational chemistry; Hydricities
Keywords: شیمی محاسباتی; Silanediimines; Carbodiimides; Computational chemistry; Optical resolution; Organometallic
Keywords: شیمی محاسباتی; Corona discharge process; Polyethylene terephthalate; Computational chemistry; IR spectra
Keywords: شیمی محاسباتی; Vibrational spectroscopy; Matrix isolation; Hydrogen bond; Glyoxylic acid; Computational chemistry; Conformers
Keywords: شیمی محاسباتی; Structural genomics; Protein function prediction; Local structure methods; Computational chemistry
Keywords: شیمی محاسباتی; Computational chemistry; Reaction mechanisms; DFT calculations; Carbene; Nitrene; Coinage metals;
Keywords: شیمی محاسباتی; Reconstruction of trees; Computational complexity; Computational chemistry
Keywords: شیمی محاسباتی; Computational chemistry; Carbenoid; Nitrenoid; DFT; Catalysis;
Keywords: شیمی محاسباتی; Critical packing parameter; Density functional theory (DFT); Qualitative structure activity relationship (QSAR); Hydrotropes; Sodium-p-n-alkylbenzoate; Connolly solvent accessible surface area; Surfactants; Computational chemistry; Solvent accessible surf
Keywords: شیمی محاسباتی; Computational chemistry; Density; Enthalpy of fusion; Heat capacity; Ideal-gas properties; 1-Phenylnaphthalene; 2-Phenylnaphthalene; Triple point temperature; Vapor pressure
Keywords: شیمی محاسباتی; Lipocalins signature; Lonomia obliqua; Peptide derivatives; Exploratory data analysis; Computational chemistry; Molecular modeling;
Keywords: شیمی محاسباتی; 3D; three-dimensional; GB; generalized born; Diel; distance-dependent dielectric; GUI; graphical user interface; LMOD; low-mode; LLMOD; large-scale low-mode; LowModeMD; search method combining low-mode moves and molecular dynamics; Max-Iteration; maximum
Keywords: شیمی محاسباتی; Calcium looping; Fluidized bed; Steam; Density functional theory; Computational chemistry;
Keywords: شیمی محاسباتی; Computational Chemistry; Digital simulation; surface concentrations
Keywords: شیمی محاسباتی; nAChR, nicotinic acetylcholine receptor; B3LYP, Becke, three-parameter, Lee–Yang–Parr; D-PCM, dielectric polarizable continuum modelPiperazines; Conformational analysis; Computational chemistry
Keywords: شیمی محاسباتی; Supramolecular chemistry; Trimeric perfluoro-ortho-phenylenemercury; Perfluorotribenzo[b,e,h][1,4,7]trimercuronin; Perfluorophenyl–perfluorophenyl interaction; Computational chemistry
Patterns of cation binding to the aromatic amino acid R groups in Trp, Tyr, and Phe
Keywords: شیمی محاسباتی; Cation-Ï interactions; Amino acids; Computational chemistry; β-Hairpins;
Initiation of heterogeneous Schrock-type Mo and W oxide metathesis catalysts: A quantum thermochemical study
Keywords: شیمی محاسباتی; Thermochemistry; Initiation; Mechanism; DFT; Tungsten; Molybdenum; Metathesis; Olefin; Ethylene; Propylene; Activation; Heterogeneous catalyst; Computational chemistry; Silica; Thermodynamics; Carbene; Schrock; Alkylidene; Molecular simulation;
Conformational study of melamine crosslinkers and spectroscopical comparison of HMMM molecules by practical measurements and quantum chemical calculations
Keywords: شیمی محاسباتی; Spectroscopy; Computational chemistry; Melamine crosslinker; Conformational analysis; Coil coating; DFT;
Distinguishing complexes of isomeric peptides: Structures, energetic, and reactions of sodium cation-coordinated ProLeu or LeuPro trimers in the gas phase
Keywords: شیمی محاسباتی; IRMPD spectroscopy; BIRD kinetics; Master equation modeling; FTICR; Mass spectrometry; Metal cation; Isomer; Peptide; Proline; Physical chemistry; Computational chemistry;
Quantum chemical studies on hypothetical Fischer type Mo(CO)5[C(OEt)Me] and Mo(CO)5[C(OMe)Et] carbene complexes
Keywords: شیمی محاسباتی; Fischer carbene complexes; Structural and electronic; Computational chemistry;