Keywords: مسیر واکنش; Ab initio; Molecular dynamics; Reaction path; Conformational analysis; Catalysis; QBGQLQPKLJMLBR-GOBGKFEESA-N; QBGQLQPKLJMLBR-GOBGKFEESA-N;
مقالات ISI مسیر واکنش (ترجمه نشده)
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Keywords: مسیر واکنش; Electrooxidation; Ni–Pt catalyst; Exchange current; Intermediates; Reaction path
Keywords: مسیر واکنش; Ethanol dehydration; Reaction path; Diethylether; Ethylene; Zeolites; Alumina
Keywords: مسیر واکنش; Reaction path; Transition state; Objective function; Simulated Annealing;
Keywords: مسیر واکنش; Ab initio calculations; Density functional theory; Potential energy surface; Reaction path; Valley-ridge inflection point;
Surface CO/CO2 ratio of char combustion measured by thermogravimetry and differential scanning calorimetry
Keywords: مسیر واکنش; Char combustion; CO/CO2 ratio; Surface products; Reaction path; TG-DSC;
Reaction path in formation of Ti1âxWxC solid solution by combustion synthesis
Keywords: مسیر واکنش; (Ti,W)C; Combustion synthesis; Reaction path;
Adsorption and surface reaction pathway of NH3 selective catalytic oxidation over different Cu-Ce-Zr catalysts
Keywords: مسیر واکنش; NH3 selective catalytic oxidation; Cu-Ce-Zr catalysts; Intermediate species; Reaction path;
Oxidation synthesis of Hf6Ta2O17 superstructures
Keywords: مسیر واکنش; Oxide; Hf-Ta alloy; Reaction path;
Production mechanism analysis of H2 and CO via solar thermochemical cycles based on iron oxide (Fe3O4) at high temperature
Keywords: مسیر واکنش; Iron oxide; Reaction mechanism; Species reactivity; Syngas yield; Reaction path; Lattice oxygen;
The origin of the stereoselective alkylation of 3-substituted-2-oxopiperazines: A computational investigation
Keywords: مسیر واکنش; 2-Oxopiperazine; Alkylation; DFT calculations; Transition states; Reaction path; Stereospecificity;
Theoretical investigation of adsorption and dissociation of H2 on cluster Al6Si
Keywords: مسیر واکنش; Adsorption; Dissociation; Reaction path; Cluster Al6Si
A comparison of methane activation on catalysts Pt2 and PtNi
Keywords: مسیر واکنش; Methane activation; DFT; Bimetallic catalysts; Reaction path;
Efficiently computing pathway free energies: New approaches based on chain-of-replica and Non-Boltzmann Bennett reweighting schemes
Keywords: مسیر واکنش; Reaction path; Free energy; QM/MM; Potential of mean force; Bennett's acceptance ratio; BAR; Reweighting; QM-Non-Boltzmann Bennett; QM-NBB;
Experimental and numerical study on NOx and CO emission characteristics of dimethyl ether/air jet diffusion flame
Keywords: مسیر واکنش; Dimethyl ether; Jet diffusion flame; Emission index; Reaction path; Sensitivity analysis;
Reduction and carburization behavior of NiO–WO3 mixtures by carbon monoxide
Keywords: مسیر واکنش; WC–Ni cemented carbide; Simultaneous reduction and carburization; Reaction path
Hydrogen storage in Mg–LiBH4 composites catalyzed by FeF3
Keywords: مسیر واکنش; Hydrogen storage; Halides; Reaction path; Milling; Magnesium hydride; Boride
Geochemical modeling of CO2–water–rock interactions for two different hydrochemical types of CO2-rich springs in Kangwon District, Korea
Keywords: مسیر واکنش; CO2-rich springs; Geochemical modeling; CO2–water–rock interaction; Reverse ion exchange; Reaction path; Geological CO2 sequestration
Theoretical study of OH-breaking reactions in Na(H2O)n clusters
Keywords: مسیر واکنش; Na-water clusters; H-loss; Transition state; Reaction path; Fragmentation; Hydrated electron; Electron-hydrogen bond;
Unusual reaction paths of SN2 nucleophile substitution reactions CH4 + Hâ â CH4 + Hâ and CH4 + Fâ â CH3F + Hâ: Quantum chemical calculations
Keywords: مسیر واکنش; Coupled cluster calculations; Density functional theory; Potential energy surface; Second order stationary point; Reaction path;
Sorption behavior of the MgH2-Mg2FeH6 hydride storage system synthesized by mechanical milling followed by sintering
Keywords: مسیر واکنش; Hydride mixture; Magnesium hydride; Complex hydride; Reaction path; Desorption kinetics;
Theoretical study on thermal stability of molten salt for solar thermal power
Keywords: مسیر واکنش; Molten salt; Thermal stability; Reaction path; Solar thermal power
A general acid-general base reaction mechanism for human brain aspartoacylase: A QM/MM study
Keywords: مسیر واکنش; Human brain aspartoacylase; QM/MM; Reaction path; Potential of mean force; Electrostatic interaction;
A comparative study on full diagonalization of Hessian matrix and Gradient-only technique to trace out reaction path in doped noble gas clusters using stochastic optimization
Keywords: مسیر واکنش; Simulated Annealing; Saddle point; Reaction path;
Mineralogical aspects of CO2 sequestration during hydrothermal basalt alteration - An experimental study at 75 to 250 °C and elevated pCO2
Keywords: مسیر واکنش; Basalt alteration; Carbonates; Hydrothermal experiments; Reaction path; CO2 mineralization; Water-rock interaction;
Experiments and geochemical modeling of CO2 sequestration during hydrothermal basalt alteration
Keywords: مسیر واکنش; Water-rock interaction; CO2 sequestration; Basalt alteration; Geochemical modeling; Reaction path; Fluid chemistry;
Locating critical points and constructing reaction paths in noble gas clusters: A simulated annealing based study
Keywords: مسیر واکنش; Simulated annealing; Saddle point; Reaction path;
An ab initio study of the mechanisms of the di- and tri-merization of thiocarbonyl compounds resulting in cyclic oligomers
Keywords: مسیر واکنش; Reaction path; Thioformaldehyde; 1,3-Dithietane; 1,3,5-Trithiane; Thioketene; 2,4-Dimethylene-1,3-dithietane;
The use of the structural correlation method for the estimation of the quality of ab initio and DFT predictions of geometry parameters of related compounds in the gas phase and in solutions. An example of (O-Si)chelates with ClSiC3O coordination center
Keywords: مسیر واکنش; Pentacoordinated silicon compounds; Structural correlation; Bond order; Reaction path; Quantum chemical calculation;
The effect of hydration on the photo-deactivation pathways of 4-aminopyrimidine
Keywords: مسیر واکنش; Excited states; Hydrogen bonds; Microsolvation; Continuum solvation; Reaction path; Conical intersection;
Glyphosate degradation in water employing the H2O2/UVC process
Keywords: مسیر واکنش; Glyphosate; UV/H2O2 process; Degradation; Reaction path; Mineralization extent
A stochastic optimization method based technique for finding out reaction paths in noble gas clusters perturbed by alkali metal ions
Keywords: مسیر واکنش; Simulated annealing; Saddle point; Reaction path;
The Chapman-type rearrangement in pseudosaccharins: The case of 3-(methoxy)-1,2-benzisothiazole 1,1-dioxide
Keywords: مسیر واکنش; Pseudosaccharyl ether; Molecular structure; Reaction path; IR spectra; Matrix-isolation; DFT calculations
Dynamically regulated energy barriers with violation of symmetry for reaction path
Keywords: مسیر واکنش; Oriented process; Reaction path; Symmetry violation; Non-equilibrium steady state; Transition state; Activation energy; Molecular motor; Autonomous regulation; Flexible dynamical system
Electron density extrapolation along reaction paths
Keywords: مسیر واکنش; Electron density; Reaction path; Holographic electron density theorem;
Pathway of the conformational transitions in flexible molecules
Keywords: مسیر واکنش; Conformational transition; Molecular mechanics; Reaction path; Search for global path;
Reaction path in the aluminothermic reduction nitridation reaction to synthesize MgAl2O4/TiN composite
Keywords: مسیر واکنش; Reaction path; MgAl2O4/TiN composite; Aluminothermic reduction;
The Canonical Transformation Theory and its application to the Reaction Path Hamiltonian
Keywords: مسیر واکنش; Reaction path; Reaction path Hamiltonian; Canonical transformation theory; Hamilton-Jacobi equation; Liouville equation;
Ab initio surface reaction energetics of H2X (XÂ =Â O or S) on Si(0Â 0Â 1)-(2Â ÃÂ 1)
Keywords: مسیر واکنش; Si(0Â 0Â 1)-(2Â ÃÂ 1); Reaction path; Lewis base; Molecular adsorption; Proton tunnelling; Reaction rates;
Adiabatic and non-adiabatic models for dissociative adsorption kinetics of diatomic molecules X2 on solid surface
Keywords: مسیر واکنش; Dissociative adsorption kinetics; Oxygen; Activation energy; Reaction path;