Keywords: تئوری حالت گذار; Dislocation climb; Strain rate; Transition state theory; Effective activation barrier;
مقالات ISI تئوری حالت گذار (ترجمه نشده)
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Keywords: تئوری حالت گذار; Transition state theory; Quasi-periodic systems; Normally hyperbolic invariant manifolds; 37D10; 70K43; 80A30,;
Keywords: تئوری حالت گذار; Carbonic acid; Ammonia-water complex; Transition state theory; Hydrogen atom transfer;
Keywords: تئوری حالت گذار; Transition state theory; Chemical reactions; Lagrangian descriptors;
Keywords: تئوری حالت گذار; Dislocation mechanics; Solute hardening; Atomistic simulations; Entropy barrier; Thermodynamics compensation law; Transition State Theory; Transition Interface Sampling;
Keywords: تئوری حالت گذار; Enthalpy of vaporization; Surface tension; Evaporation; Condensation; Transition state theory;
Keywords: تئوری حالت گذار; Transition state theory; Enzyme kinetics; Quantum effects; Tunneling; Free energy;
Keywords: تئوری حالت گذار; Dibutyl ether; Combustion; Computational kinetics; Transition state theory;
Keywords: تئوری حالت گذار; Dynamic contact angle; Moving contact line; Transition state theory; Dissipation; Viscous friction;
Keywords: تئوری حالت گذار; Chemical kinetics; Methylbutanoate; Hydrogen radical; Hydroxyl radical; Transition state theory;
Keywords: تئوری حالت گذار; Enzyme catalysis; Dynamical effects; Transition State Theory;
Keywords: تئوری حالت گذار; Transition state theory; Reaction-class transition state theory (RC-TST); Atomic chlorine; Hydrogen abstraction reaction; Linear energy relationship (LER); BH&HLYP;
Keywords: تئوری حالت گذار; HFE-7200; Hydroxyl radical; Ab initio; Transition state theory; Atmospheric lifetime
An atomistic investigation of the interaction of dislocations with Guinier-Preston zones in Al-Cu alloys
Keywords: تئوری حالت گذار; Atomistic simulations; Al alloys; Dislocations; Precipitate strengthening; Transition state theory;
Molecular conformational effects in Hâ¯+â¯n-heptane reaction rate calculations
Keywords: تئوری حالت گذار; Conformational changes; Multi-pathway reactions; Reaction rate coefficients; Multi-structural statistical thermodynamics theory; Transition state theory;
A theoretical study of the thermal stability of the FS(O2)OSO2 radical and the recombination kinetics with the FSO3 radical
Keywords: تئوری حالت گذار; FSO3; FS(O2)OSO2; (FS(O2)O)2SO2; Quantum-chemical calculations; Transition state theory; Statistical adiabatic channel model;
Theoretical kinetics of hydrogen abstraction and addition reactions of 3-hexene by Ḣ, Ã(3P) and ÄH3
Keywords: تئوری حالت گذار; 3-Hexene; H-atom abstraction; Addition; Transition state theory; Rate coefficient;
DFT calculation-based study of the mechanism for CO2 formation in the interaction of CO and NO2 molecules
Keywords: تئوری حالت گذار; DFT calculations; Transition state theory; Rate constant; Atom transfer reactions; Carbon dioxide; Carbon monoxide; Nitrogen oxide;
Computational determination of ring opening polymerization reaction mechanism of α-angelica lactone
Keywords: تئوری حالت گذار; Poly(angelica lactone); Ring opening polymerization; Density functional theory; Tin(II) 2-ethylhexanoate; Biodegradable polymers; Transition state theory;
The combustion mitigation of methane as a non-CO2 greenhouse gas
Keywords: تئوری حالت گذار; Ventilation air methane; Ultra-lean; Recuperative combustion; MILD combustion; Ignition; Combustion stability; CFC; chlorofluorocarbon; CFD; computational fluid dynamics; CFRR; catalytic flow reversal reactor; CMM; coal mine methane; CMR; catalytic monoli
Selectivity for CO2 over CH4 on a functionalized periodic mesoporous phenylene-silica explained by transition state theory
Keywords: تئوری حالت گذار; Periodic mesoporous organosilicas - PMO; CO2/CH4 separation; Transition state theory; DFT;
Evidence for proton tunneling and a transient covalent flavin-substrate adduct in choline oxidase S101A
Keywords: تئوری حالت گذار; CHO; choline oxidase; DAD; donor-acceptor distance; D-choline; 1,2-[2H4]-choline; FAD; flavin adenine dinucleotide; KIE; kinetic isotope effect; QM; quantum mechanical; TRS; tunneling-ready-state; TST; transition state theory; Choline oxidase; Flavin-subs
Hydrogen atom mobility, kinetic isotope effects and tunneling on interstellar ices (Ih and ASW)
Keywords: تئوری حالت گذار; Astrochemistry; Hydrogen; Deuterium; Surface diffusion; Kinetic isotope effect; Rate constant; Tunneling; Barrier height; Transition state theory; Icy grain; Crystalline ice; Amorphous solid water; Binding energies;
A detail kinetic study on vapour phase oxidation of diphenylmethane over mesoporous V-KIT-6 catalyst
Keywords: تئوری حالت گذار; Transition state theory; Langmuir-Hinshelwood (LH) model; V-KIT-6 catalyst; Kinetics; Mechanism;
Addition and abstraction kinetics of H atom with propylene and isobutylene between 200 and 2500 K: A DFT study
Keywords: تئوری حالت گذار; Propylene; Isobutylene; Transition state theory; Rate coefficients; H atom reactions with propylene and isobutylene;
Growth of polycyclic aromatic hydrocarbons (PAHs) by methyl radicals: Pyrene formation from phenanthrene
Keywords: تئوری حالت گذار; PAH; Reaction mechanism; DFT; Methyl; Transition state theory;
Theoretical studies on the mechanism and kinetics of the hydrogen abstraction reactions of threo-CF3CHFCHFC2F5 and erythro-CF3CHFCHFC2F5 (HFC-43-10mee) by OH radicals
Keywords: تئوری حالت گذار; HFC-43-10mee; DFT methods; Hydroxyl radical; Chlorine atom; Transition state theory; Atmospheric lifetime;
Impact of support on the catalytic behavior of Mo/γ-Al2O3 and Mo/MgO catalysts on the desulfurization reaction
Keywords: تئوری حالت گذار; Taguchi method; Desulfurization; Dibenzothiophene; Compensation effect; Transition state theory; Parametric effects
How to quantify and predict long term multiple stress operation: Application to Normally-Off Power GaN transistor technologies
Keywords: تئوری حالت گذار; Wide band gap semiconductor; III-nitrides; GaN; GaN-on-Si; Design-for-Reliability; Reliability; Transition State Theory; Quantum statistics; Maxwell-Boltzmann distribution;
Harnessing atomistic simulations to predict the rate at which dislocations overcome obstacles
Keywords: تئوری حالت گذار; Dislocation-Obstacle Interactions; Transition State Theory; Transition Interface Sampling; Transition Path Sampling; Mayer-Nedler Compensation Rule
Reaction mechanism for the oxidation of zigzag site on polycyclic aromatic hydrocarbons in soot by O2
Keywords: تئوری حالت گذار; PAH; Soot; Oxidation; Kinetic mechanism; Density functional theory; Transition state theory;
Applications of power-law transition state theory to the reaction of a hydroxyl radical with molecular hydrogen and the respiration in Camellia Japonica
Keywords: تئوری حالت گذار; Transition state theory; Reaction rate; Power-law distribution; Respiration rate
High temperature rate constants for H/DÂ +Â n-C4H10 and i-C4H10
Keywords: تئوری حالت گذار; Shock tube; Abstraction; Ab initio; Transition state theory; Kinetic isotope effects;
Theoretical study on the thermal decomposition and isomerization of 3-Me-1-heptyl radical
Keywords: تئوری حالت گذار; 3-Me-1-heptyl radical; Reaction mechanisms; Transition state theory; Rate coefficients; Product distributions;
Global uncertainty analysis for RRKM/master equation based kinetic predictions: A case study of ethanol decomposition
Keywords: تئوری حالت گذار; Transition state theory; RRKM/master equation method; Uncertainty analysis; Sensitivity analysis; Collisional energy transfer model;
Catalytic water dehydrogenation and formation on nickel: Dual path mechanism in high electric fields
Keywords: تئوری حالت گذار; Water dehydrogenation–formation; Ni catalytic surfaces; A pre-adsorbed O atom; External electric fields; Transition state theory; Methane steam reforming
DFT-based modeling of benzene hydrogenation on Pt at industrially relevant coverage
Keywords: تئوری حالت گذار; Degree of coverage; Platinum; Benzene; Aromatics; Horiuti-Polanyi; Ab initio; First principles; Density functional theory; Microkinetic model; Transition state theory;
Computational studies on hypervalent iodonium(III) compounds as activated precursors for 18F radiofluorination of electron-rich arenes
Keywords: تئوری حالت گذار; Fluoroarene; Iodonium(III); Density functional theory; Fluorination; Hammett plots; Transition state theory;
Theoretical study on the mechanism and kinetics of ring-opening polymerization of cyclic esters initiated by tin(II) n-butoxide
Keywords: تئوری حالت گذار; Ring-opening polymerization; Coordination-insertion mechanism; Cyclic esters; Tin(II) n-butoxide; Density functional theory; Transition state theory;
Theoretical study on the mechanism and kinetics of atmospheric reactions NH2OH + OOH and NH2CH3 + OOH
Keywords: تئوری حالت گذار; Reaction mechanisms; Transition State Theory; Atmospheric reaction; Rate constant; Density functional theory
Decomposition reactions of hexafluoropropylene oxide (HFPO): Rate coefficients calculated at different temperatures using ab initio and DFT reaction paths
Keywords: تئوری حالت گذار; Rate coefficients; Hexafluoropropylene oxide; HFPO; Pyrolysis; Ab initio calculation; Transition state theory
Partial molar volumes and viscosity B-coefficients for N,N/-ethylene-bis(salicylideneiminato)-diaquochromium(III) chloride in methanolic solutions of 1-butyl-2,3-dimethylimidazolium tetrafluoroborate at T = (298.15, 308.15, and 318.15) K
Keywords: تئوری حالت گذار; N,N/-ethylene-bis(salicylideneiminato)-diaquochromium(III) chloride; 1-Butyl-2,3-Dimethylimmidazolium tetrafluoroborate; Ion–ion interactions; Ion–solvent interactions; Transition state theory
Water effect on the formation of 3O2 from the self-reaction of two HO2 radicals in tropospheric conditions
Keywords: تئوری حالت گذار; HO2; Dual level direct dynamics; Water-assisted reaction; Transition state theory;
Theoretical kinetic investigation of thermal decomposition of methylcyclohexane
Keywords: تئوری حالت گذار; Methylcyclohexane; Thermal decomposition; Transition state theory; Rate constant;
A cluster expansion model for rate constants of surface diffusion processes on Ag, Al, Cu, Ni, Pd and Pt(100) surfaces
Keywords: تئوری حالت گذار; Atomic process; Activation barrier; Nudged elastic band; Cluster expansion; Embedded atom method (EAM); Transition state theory;
High temperature rate constants for H/D + methyl formate and methyl acetate
Keywords: تئوری حالت گذار; Shock tube; Abstraction; Ab initio; Transition state theory; Kinetic isotope effects
Development of a reduced biodiesel surrogate model for compression ignition engine modeling
Keywords: تئوری حالت گذار; Ab initio; Transition state theory; Mechanism reduction; Methyl butanoate; Diesel spray combustion
Kinetic modeling for hydrogen-abstraction reaction of methylcyclohexane with the CH3 radical
Keywords: تئوری حالت گذار; Computational chemistry; Hydrogen abstraction; Reaction engineering; Kinetics; Transition state theory; Nonlinear dynamics;
Transition state theory: A generalization to nonequilibrium systems with power-law distributions
Keywords: تئوری حالت گذار; Transition state theory; Power-law distribution; Nonequilibrium system;
Experiment and theory on methylformate and methylacetate kinetics at high temperatures: Rate constants for H-atom abstraction and thermal decomposition
Keywords: تئوری حالت گذار; Shock tube; H-ARAS; Ab initio calculations; Transition state theory; Master equation modeling; Absorption cross sections;