Keywords: پویایی مستقیم; Perbenzoate anion; Gas phase dissociation; Direct dynamics;
مقالات ISI پویایی مستقیم (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
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Keywords: پویایی مستقیم; Low-temperature ignition; Propane oxidation; Master equation; Direct dynamics; Non-Boltzmann effects;
Direct dynamics study of the N(4S)Â +Â CH3(2A2â³) reaction
Keywords: پویایی مستقیم; Reaction dynamics; Direct dynamics; Roaming; Potential energy surface;
The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory
Keywords: پویایی مستقیم; Direct dynamics; Classical trajectories; Molecular simulation;
Theoretical study on dynamics of the gas phase reactions of CF3CF2CH2OCHF2 with OH radicals
Keywords: پویایی مستقیم; H-abstraction; CF3CF2CH2OCHF2; Direct dynamics; Rate constants
Theoretical investigations on the reaction kinetics of CH3OCl/CD3OCl with chloride ion
Keywords: پویایی مستقیم; Reaction mechanism; Direct dynamics; Rate constant; Kinetic isotope effect;
Computational study on the radical reaction C4HÂ +Â C4H10
Keywords: پویایی مستقیم; Direct dynamics; Rate coefficients; Variational transition state theory; Hydrogen abstraction;
Ab initio molecular dynamics simulation on SiNÂ +Â CH and SiCÂ +Â NH reactions
Keywords: پویایی مستقیم; Density functional theory; Direct dynamics; Interstellar molecules; Neutral-neutral reaction; Ab initio molecular dynamics simulation;
On the unique solvability of a direct dynamics problem for mechanisms with redundant constraints and Coulomb friction in joints
Keywords: پویایی مستقیم; Direct dynamics; Dependent constraints; Joint reactions; Multibody system; Coulomb friction
Theoretical study and rate constants calculation of hydrogen abstraction reactions CF3CHCl2Â +Â F and CF3CHClFÂ +Â F
Keywords: پویایی مستقیم; Ab initio; Direct dynamics; Rate constants;
Ab initio molecular dynamics simulation on H2O+C+ reaction
Keywords: پویایی مستقیم; Density functional theory; Direct dynamics; Interstellar molecules; Ion-molecule reaction; Ab initio molecular dynamics simulation;
Direct dynamics studies for the reactions of CH3CH2Br with O (3P) and Cl (2P) atoms
Keywords: پویایی مستقیم; Direct dynamics; Rate constants; Variational transition-state theory;
Theoretical investigation of the hydrogen abstraction from CF3CH2CF3 by OH radicals, F, and Cl atoms: A dual-level direct dynamics study
Keywords: پویایی مستقیم; Direct dynamics; Rate constant; Variational transition state; Hydrogen abstraction;
A dual-level direct dynamics study on the hydrogen-abstraction reactions of C2Hn+2Cl3ân + HBr with n = 1, 2
Keywords: پویایی مستقیم; Direct dynamics; Rate constant; Variational transition-state theory;
Production of HNC from the CH(X2Î ) + NH(X3Σâ) reaction: Direct dynamics study
Keywords: پویایی مستقیم; Reaction dynamics; Interstellar chemistry; Radical-radical reaction; Classical trajectory; Direct dynamics; Electronic structure calculations;
Theoretical studies and rate constant calculations of the reactions C2F5CHO with OH radicals and Cl atoms
Keywords: پویایی مستقیم; Direct dynamics; Ab initio; Rate constant; Variational transition state theory;
Direct dynamics study on hydrogen abstraction reaction of CF3CHOHCF3 with OH radical
Keywords: پویایی مستقیم; Direct dynamics; Density functional theory; Rate constant; Variational transition-state theory;
Direct dynamics simulations of photoexcited charge-transfer-to-solvent states of the Iâ(H2O)n (n = 4, 5 and 6) clusters
Keywords: پویایی مستقیم; Solvated electron; Charge-transfer-to-solvent state; Direct dynamics; Anion cluster; Reaction dynamics; Molecular dynamics simulation;
Central barrier recrossing dynamics of the Clâ+CD3Cl SN2 reaction
Keywords: پویایی مستقیم; Direct Dynamics; Trajectories; SN2 Dynamics;
NF3+N=NF2+NF rate constant calculated using TST with simple tunneling correction
Keywords: پویایی مستقیم; 82.20.Pm; 82.20.Db; 82.20.Wt; 82.30.Hk; 82.30.Lp; 51.30.+i; 82.60.-s; Kinetics; Thermal rate constants; Conventional transition state theory; Direct dynamics; gaussian 98;
Theoretical study on the reaction Br + CH2BrCl
Keywords: پویایی مستقیم; Transition state; Rate constants; Direct dynamics;
Theoretical study for the reaction of C2H5Cl/C2D5Cl with Cl atom
Keywords: پویایی مستقیم; Direct dynamics; Ab initio; Rate constant; Variational transition state theory;
A theoretical investigation for the reaction of CH3CH2SH with atomic H: Mechanism and kinetics properties
Keywords: پویایی مستقیم; CH3CH2SH; H; Multiple-channel reaction mechanism; Direct dynamics; Rate constants; Branching ratios;
Mechanism and kinetics properties for the reaction: Chloroethane with atomic O (3P)
Keywords: پویایی مستقیم; Chloroethane; O (3P); Reaction mechanism; Direct dynamics; Rate constants;
Theoretical studies on dynamics and thermochemistry of the reactions CHClFCHO, CHF2CHO and CClF2CHO with the Cl atom
Keywords: پویایی مستقیم; Direct dynamics; Ab initio; Rate constant; Variational transition-state theory;
Direct dynamics studies on the hydrogen abstraction reactions CF3O+CH4(CD4)âCF3OH(CF3OD)+CH3(CD3)
Keywords: پویایی مستقیم; Direct dynamics; Ab initio; Rate constant; Variational transition-state theory;
Ab initio direct dynamics studies on the reactions of chlorine atom with CH3 â nClnCHO (n = 1-3)
Keywords: پویایی مستقیم; Direct dynamics; Ab initio; Rate constant; Variational transition-state theory;