Keywords: دینامیک واکنش; Silicon surfaces; Surface reactions; Reaction dynamics; Quantum chemical calculations;
مقالات ISI دینامیک واکنش (ترجمه نشده)
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Keywords: دینامیک واکنش; RD; Reaction dynamics; EL; Euler-Lagrange; MRF; Multiple Reference Frame; SM; Sliding Mesh; Euler-Lagrange; Industrial scale; Bioreactor; Hydrodynamics; Metabolic modeling; 76M28;
Keywords: دینامیک واکنش; Ring-polymer molecular dynamics; Electron attachment; Reaction dynamics; Nuclear quantum effects; Low-energy electron; DNA damage;
Keywords: دینامیک واکنش; Action spectroscopy; Scanning tunneling microscope; Inelastic electron tunneling spectroscopy; Vibrational excitation; Vibrational relaxation; Anharmonic coupling; Electron-phonon interaction; Single molecule; Surface reaction; Reaction dynamics; Surfac
Novel pathways for elimination of chlorine atoms from growing Si(100) surfaces in CVD reactors
Keywords: دینامیک واکنش; Silicon epitaxial growth; Reaction dynamics; Surface chemistry;
Comparison of detonation characteristics in energy output of gaseous JP-10 and propylene oxide in air
Keywords: دینامیک واکنش; JP-10; Propylene oxide; Detonation properties; Reaction dynamics; Numerical simulations;
Quasi-classical dynamics investigations of the Fâ¯+â¯D2Oâ¯ââ¯DFâ¯+â¯OD reaction on a full dimensional accurate potential energy surface
Keywords: دینامیک واکنش; Abstraction reaction; Mode specificity; Reaction dynamics; Intramolecular vibrational relaxation; Potential energy surface;
Photochemical dynamics of a trimethyl-phosphine derivatized [FeFe]-hydrogenase model compound
Keywords: دینامیک واکنش; Hydrogenase models; Ultrafast; Time-resolved vibrational spectroscopy; Reaction dynamics; Photochemical isomerization; Molecular structure;
The complex-forming dynamics of Ne + NeH(D)+ (v = 0, 1; j = 0) reactions
Keywords: دینامیک واکنش; Reaction dynamics; Complex-forming dynamics;
Analysis of the dynamics of reactions of SiCl2 at Si(100) surfaces
Keywords: دینامیک واکنش; Silicon surface growth; Cluster model; Reaction dynamics; Molecular orbital method;
Chemically accurate simulation of dissociative chemisorption of D2 on Pt(1Â 1Â 1)
Keywords: دینامیک واکنش; Specific reaction parameter density functional theory; Reaction dynamics; Dissociative chemisorption; Quasi-classical trajectory method; Quantum dynamics; Time-dependent wave packet method; Molecular beam sticking measurements;
Pair-correlated speed distributions for the OH+CH4/CD4 reactions: Further remarks on their classical trajectory calculations in a quantum spirit
Keywords: دینامیک واکنش; Reaction dynamics; Velocity map imaging; QCT method; Bohr quantization;
Quantum transition state dynamics of the cyclooctatetraene unimolecular reaction on ab initio potential energy surfaces
Keywords: دینامیک واکنش; Transition state spectroscopy; Reaction dynamics; Potential energy surface; Photodetachment spectrum; Cyclooctatetraene;
Direct dynamics study of the N(4S)Â +Â CH3(2A2â³) reaction
Keywords: دینامیک واکنش; Reaction dynamics; Direct dynamics; Roaming; Potential energy surface;
First-principles simulations of transition state spectra of the I + HI and I + DI reactions and vibrational bonding in IMuI
Keywords: دینامیک واکنش; Reaction dynamics; Transition state spectroscopy; Reactive resonance; Vibrational bonding; Van der Waals bonding; Ab initio potential energy surface;
Bond-forming reactions of N22+ with C2H4, C2H6, C3H4 and C3H6
Keywords: دینامیک واکنش; Dication; Ion-molecule reactions; Hydride transfer; Titan; Reaction dynamics;
A combined crossed molecular beams and theoretical study of the reaction CNÂ +Â C2H4
Keywords: دینامیک واکنش; Reaction dynamics; Crossed molecular beam technique; Radical beams; Reactions of CN with unsaturated hydrocarbons; Chemistry of the interstellar medium; Electronic structure calculations;
Chemistry in motion-off the MEP
Keywords: دینامیک واکنش; Reaction dynamics; Non-statistical dynamics; Post-transition-state bifurcations; Roaming; Mechanistic studies; Physical organic chemistry;
Construction of global ab initio potential energy surfaces for the HNS system and quantum dynamics calculations for the S(3P) + NH(X3Σ) â NS(X2Î ) + H(2S) and N(4S) + SH(X2Î ) â NS(X2Î ) + H(2S) reactions
Keywords: دینامیک واکنش; Reaction dynamics; Potential energy surface; Quantum reactive scattering; Interstellar chemistry; Nitrogen sulfide; Ab initio calculation;
The abstraction reaction of H and C-H stretch excited CHD3: A QCT study on an ab initio based potential energy surface
Keywords: دینامیک واکنش; Potential energy surface; Quasiclassical trajectory calculations; Reaction enhancement by vibrational excitation; Kinetic isotope effects; Reaction dynamics;
Reactions of O22+ with CO2, OCS and CS2
Keywords: دینامیک واکنش; Dication; Electron transfer; Oxygen; Reaction mechanism; Ion beam; Reaction dynamics;
Ionization dynamics of the water trimer: A direct ab initio MD study
Keywords: دینامیک واکنش; Water trimer; Ionization; Proton transfer; Reaction dynamics; Ab initio MD;
Excited state behavior of Pyrrole 2-carboxyldehyde: Theoretical and experimental study
Keywords: دینامیک واکنش; Proton transfer; Zwitterion; Anion; Transition state; Reaction dynamics;
Stereomutation in vibrationally excited NHD2
Keywords: دینامیک واکنش; Quantum dynamics; Reaction dynamics; Tunneling; Stereomutation; Coherent control; Overtone spectroscopy;
Rationalizing the S(1D) + H2 â SH(X2Î ) + H reaction dynamics through a semi-classical capture model
Keywords: دینامیک واکنش; Reaction dynamics; Complex forming processes; Semi-classical capture models; WKB; Reactive resonances;
A practical approach to temperature effects in dissociative electron attachment cross sections using local complex potential theory
Keywords: دینامیک واکنش; Dissociative electron attachment; Electron collision; Temporary anion; Reaction dynamics;
Normalization of the Gaussian binning trajectory method for indirect reactions
Keywords: دینامیک واکنش; Reaction dynamics; Indirect processes; Classical trajectories; Gaussian binning; Normalization issue;
Quantum mechanical and quasiclassical Born-Oppenheimer dynamics of the reaction N2X1Σg++O3PâN(4S)+NOX2Î on the N2O aâ¼3Aâ³ and bâ¼3Aâ² surfaces
Keywords: دینامیک واکنش; Reaction dynamics; Vibrational effects; Insertion and abstraction mechanisms; WP and QCT snapshots;
IRMPD and DFT study of the loss of water from protonated 2-hydroxynicotinic acid
Keywords: دینامیک واکنش; IRMPD; Ion structure; DFT; Fragmentation mechanism; Reaction dynamics
Reaction dynamics of the transfer of stored electrons on TiO2 nanoparticles: A stopped flow study
Keywords: دینامیک واکنش; Reaction dynamics; Electron transfer; TiO2 nanoparticles; Stopped flow
Quantum dynamics study of the XÂ +Â F2 and FÂ +Â XF (XÂ =Â Mu, H, and D) reactions
Keywords: دینامیک واکنش; Quantum reactive scattering; Reaction dynamics; Muonium reaction; Quantum resonance; Quantum tunneling;
The dynamics of partial oxidation of ethane over platinum
Keywords: دینامیک واکنش; Reaction dynamics; Fuel reformation; Partial oxidation; Catalysts; Platinum
Quasiclassical trajectory calculations of the HÂ +Â O2 and OÂ +Â OH reactions on spectroscopically accurate modified DMBE IV PESs
Keywords: دینامیک واکنش; Potential energy surfaces; Hydroperoxyl radical; Vibro-rotational spectra; Reaction dynamics;
The three-body dissociation dynamics of Cl2O at 248 and 193 nm
Keywords: دینامیک واکنش; Photodissociation; Reaction dynamics; Photochemistry
Quasi-classical trajectory calculation of the chemical reaction Sr+CH3Br
Keywords: دینامیک واکنش; Reaction dynamics; QCT; LEPS PES; Sr+CH3Br reaction;
Quantum calculations of nonadiabatic 2A1-2B2 conical-intersection effects in the reactions N(4S)+O2(X3Σg-) and N(4S) + O2(A3Îu)
Keywords: دینامیک واکنش; Reaction dynamics; Conical-intersection effects;
Etching of silicon in fluoride solutions
Keywords: دینامیک واکنش; Silicon; Hydrofluoric acid; Wet etching; Hydroxide; Reaction dynamics;
Ion imaging studies of ClONO2 photodissociation: Primary branching ratios and secondary dissociation
Keywords: دینامیک واکنش; Photodissociation; Reaction dynamics; Atmospheric photochemistry; Ion imaging;
Mechanistic insights into the H + O2 â OH + O reaction from quasi-classical trajectory studies on a new ab initio potential energy surface
Keywords: دینامیک واکنش; Reaction dynamics; Statistical theory of reaction rates; Complex formation; Non-statistical behavior; Combustion;
Real wavepacket code for ABC+D→AB+CDABC+D→AB+CD reactive scattering
Keywords: دینامیک واکنش; 31.15.-p; 34.50.-s; 34.50.LfAtom + triatom reactions; Time-dependent quantum mechanics; Wavepackets; Reactive scattering; Reaction dynamics; Helicity decoupling approximation; Centrifugal sudden approximation; Reaction probabilities; Reaction cross sectio
Further aspects of the roaming mechanism in formaldehyde dissociation
Keywords: دینامیک واکنش; Photodissociation; Reaction dynamics; Excited states; Roaming atoms; Photochemistry;
Methane dissociative chemisorption on Ru(0001) and comparison to metal nanocatalysts
Keywords: دینامیک واکنش; Ruthenium; Alkane; CH activation; Molecular beams; Catalysis; Reforming; Reaction dynamics; Kinetics; Transition state theory
Links between potential energy structures and quantum cumulative reaction probabilities of double proton transfer reactions
Keywords: دینامیک واکنش; Cumulative reaction probabilities; Quantum-mechanical wavepacket propagation; Reaction dynamics; Plateau reactions; Eckart barrier; Double proton transfer reactions;
Production of HNC from the CH(X2Î ) + NH(X3Σâ) reaction: Direct dynamics study
Keywords: دینامیک واکنش; Reaction dynamics; Interstellar chemistry; Radical-radical reaction; Classical trajectory; Direct dynamics; Electronic structure calculations;
Theoretical study of the H + Br2 and Mu + Br2 reactions: A new ab initio potential energy surface and quantum dynamics calculations
Keywords: دینامیک واکنش; Reactive scattering; Reaction dynamics; Gas phase chemical reaction; Tunneling; Dynamical resonance; Rate constant;
Dynamics of combined electron- and proton transfer at metal electrodes
Keywords: دینامیک واکنش; Charge exchange; Electron transfer reactions; Proton transfer reactions; Electrodes; Molecular dynamics; Nonadiabatic processes; Potential energy surfaces; Reaction dynamics;
Direct dynamics simulations of photoexcited charge-transfer-to-solvent states of the Iâ(H2O)n (n = 4, 5 and 6) clusters
Keywords: دینامیک واکنش; Solvated electron; Charge-transfer-to-solvent state; Direct dynamics; Anion cluster; Reaction dynamics; Molecular dynamics simulation;
Wave packet and quasiclassical trajectory calculations for the N(2D)Â +Â H2 reaction and its isotopic variants
Keywords: دینامیک واکنش; Reaction dynamics; Quasiclassical trajectory method; Wave packets; Insertion reactions;
A crossed molecular beams study on the formation and energetics of the resonantly stabilized free i-C4H3(X2Aâ²) radical and its isotopomers
Keywords: دینامیک واکنش; Combustion chemistry; Reaction dynamics; Crossed beams; Hydrocarbon radicals; Dicarbon;
Transition state spectroscopy of open shell systems: Angle-resolved photodetachment spectra for the adiabatic singlet states of OHF
Keywords: دینامیک واکنش; Transition state spectroscopy; Ab initio; Potential energy surface; Conical intersections; Reaction dynamics