Keywords: B3LYP; Becke Three-Parameter Lee-Yang-Parr; B3LYP-D3; Becke Three-Parameter Lee-Yang-Parr method with Grimme's corrections for Van der Walls forces; CENAPAD-SP; Centro Nacional de Processamento de Alto Desempenho do Estado de São Paulo; DFT; density fu
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Keywords: Vibrational analysis; B3LYP; M06-2X; Solute-solvent interaction
Keywords: Asymmetric organocatalysis; Proline catalysis; Aldol reaction; Reaction mechanism; Benzhydrylium cation; Density Functional Theory; M06-2X;
Keywords: Ammonia nanotube; M06-2X; Coinage metals; QTAIM;
Keywords: Competing HB and XB interactions; Crystal engineering; M06-2x; ESP; EDD;
Keywords: Adsorption; Uranium; Saltrock oxides; Mass spectrometry; Quantum chemistry; APCI; Atmospheric-pressure chemical ionization; B3PW91; hybrid functional (quantum chemical method); DHB; 2,5-dihydroxybenzoic acid; DFT; Density functional theory (quantum chemic
Theoretical investigation on the CH activation of an enaminone and its coupling reaction with diphenylacetylene to a naphthalene catalyzed by Rh(III) complexes
Keywords: CH activation; Coupling reaction; Enaminone; Naphthalene; M06-2X;
FT-IR study and solvent-implicit and explicit effect on stepwise tautomerism of Guanylurea: M06-2X as a case of study
Keywords: Guanylurea; Implicit; Explicit; Double proton transfer; M06-2X; Solvent effect;
Practical procedure for a theoretical investigation of thermodynamics and kinetics aspects of different-scale radical reactions from addition and cyclization to cyclocopolymerization involving maleic anhydride and divinyl ether
Keywords: Carbon radical; Radical reactions; Free-radical polymerization; DFT; MP2; ONIOM; b3lyp; M06-2X; Maleic anhydride; Divinyl ether; Copolymer; Kinetic control; DIVEMA; Pyran copolymer; Chain propagation; Cyclization; Chain growth;
Fine tuning the emission wavelengths of the 7-hydroxy-1-indanone based nano-structure dyes: Near-infrared (NIR) dual emission generation with large stokes shifts
Keywords: Near-infrared (NIR) fluorescent; 7-hydroxy-1-indanone; ESIPT; PBE0; M06-2X; Stokes shift;
Cyclization mechanisms of the cyclic dimer of aziridine aldehyde with vinyl aldehyde
Keywords: Aziridine aldehyde; CH2CHCHO; M06-2X; Polycyclic compounds; 8-exo-trig aldol;
Tropospheric degradation of HFE-7500[n-C3F7CF(OCH2CH3)CF(CF3)2] initiated by OH radicals and Fate of alkoxy radical [n-C3F7CF(OCH(O)CH3)CF(CF3)2]: A DFT investigation
Keywords: HFE-7500; M06-2X; CTST; H-abstraction; GWPs;
Intramolecular CSâ¯OS(C) chalcogen bonds: A theoretical study of the effects of substituents and intermolecular hydrogen bonds
Keywords: Intramolecular chalcogen bonds; M06-2x; CSD; Intermolecular hydrogen bonds;
Stacking with the unnatural DNA base 6-ethynylpyridone
Keywords: Unnatural base pair; 6-Ethynylpyridone; Density functional theory; Stacking; M06-2X; BLYP-D3;
Absorption and emission spectroscopic characteristics of dipterex and its molecularly imprinted recognition: A TD-DFT investigation
Keywords: Dipterex; M06-2X; Molecularly imprinted recognition; Absorption and emission spectra; IR;
Impact of substituent effects on the Raman spectra of structurally related N-substituted diketopyrrolopyrroles
Keywords: Diketopyrrolopyrroles; Density functional theory; Raman; M06-2X; Scaling factors
Substituted conformationally restricted guanidine derivatives: Probing the α2-adrenoceptors' binding pocket
Keywords: Conformationally restricted guanidines; 2-Amino-1,4-dihydroquinazolines; 2-Amino-1,4-dihydropyridopyrimidines; 2-Amino-4,5-dihydro-1,3-benzodiazepines; α2-adrenoceptors' ligands; α2-adrenoceptors' antagonists; Human brain tissue in vitro experiment
Prediction of molecular properties and spectroscopic profile of Riluzole with different functionals (B3LYP, M06-2X, MPWLYP): A combined theoretical and experimental study
Keywords: B3LYP; M06-2X; MPWLYP; Vibrational analysis
DFT and ab initio composite methods: Investigation of oxygen fluoride species
Keywords: Oxygen fluorides; Enthalpies of formation; M06; M06-2X; Composite methods; ccCA;
Microsolvation of anions by molecules forming CH··Xâ hydrogen bonds
Keywords: M06-2X; Halides; Free energy;
Theoretical studies on atmospheric chemistry of (CF3)2C(OH)CH3: Kinetics, mechanism and thermochemistry of gas phase reactions with OH radicals
Keywords: Fluorinated alcohols; M06-2X; Potential energy surface; Rate coefficient; Atmospheric lifetime; Global warming potentials
Study of structures, energies and vibrational frequencies of (O2)n+ (n = 2-5) clusters by GGA and meta-GGA density functional methods
Keywords: Oxygen cluster cations; M05-2X; M06-2X; Dissociation energy; Spin multiplicity; Harmonic vibrational frequency;
Effect of intermolecular hydrogen bonding, vibrational analysis and molecular structure of a biomolecule: 5-Hydroxymethyluracil
Keywords: 5-Hydroxymethyluracil; 5hmU; FT-IR; Hydrogen bonding; M06-2X; B3LYP
Theoretical studies on kinetics, mechanism and thermochemistry of gas-phase reactions of HFE-449mec-f with OH radicals and Cl atom
Keywords: Hydrofluoroether; M06-2X; Isodesmic reaction; Rate constant; Atmospheric lifetime
Kinetics, mechanism and thermochemistry of the gas phase reactions of CF3CH2OCH2CF3 with OH radicals: A theoretical study
Keywords: Hydrofluoroether; M06-2X; Potential energy surface; Canonical transition state theory; Atmospheric lifetime; Global warming potentials;
UV-MALDI mass spectrometric quantitation of uracil based pesticides in fruit soft drinks along with matrix effects evaluation
Keywords: ANOVA; analysis of variance; AOELs; acceptable operator exposure levels; ADIs; Acceptable daily intake; APCI; atmospheric pressure chemical ionization (mass spectrometric method); B3LYP; Becke, three-parameter, Lee-Yang-Parr quantum chemical method (f
Thermodynamic stability of PFOS: M06-2X and B3LYP comparison
Keywords: PFOS; Thermodynamic stability of acids and anions; M06-2X; B3LYP;
Halogen bonds between I2 and ion pairs: Interpreting the ability of ionic liquids in efficient capture of radioactive iodine
Keywords: Halogen bonds; Ion pairs; Ionic liquids; I2; M06-2x;
Organometallic Sn(II) catalyzing adducts of substituted benzaldehydes
Keywords: 23DBA; 2,3-dihydroxybenzoic acid; B3LYP; Becke, three-parameter, Lee-Yang-Parr functional (quantum chemical method); B3PW91; hybrid functional (quantum chemical method); COSY; (Homonuclear) correlation spectroscopy (Processing in NMR); CT; charge tran
The skeletal isomerization in ferrierite: A theoretical assessment of the bi-molecular conversion of cis-butene to iso-butene
Keywords: DFT, density functional theory; ZPE, zero point energy; CARB, carbenium ion; ALK, alkoxide intermediate; TS, transition stateSkeletal isomerization; Zeolite catalysis; Isobutene; DFT; M06-2X; Ferrierite
Quantum mechanical inspection of the Diels-Alder approach to biaryls mechanism
Keywords: Diels-Alder; Biaryl; Cycloaddition; Stepwise; M06-2X;
Selective binding by a divanadium complex of arsenate over phosphate: A computational study
Keywords: DFT calculations; M06-2X; Ligand exchange reaction; Complexation energies; Electronic structure; Solvent effects;
Gas-phase conformational and intramolecular Ï-Ï interaction studies on some pyrazolo[3,4-d]pyrimidine derivatives
Keywords: Conformational stabilities; Pyrazolo[3,4-d]pyrimidine; DFT-D; M06-2X; Potential energy surface scan; GAUSSIAN 09;