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Elementary Reaction sentence examples within density functional theory

A multiphase nickel iron sulfide hybrid electrode for highly active oxygen evolution

Structure- and Temperature-Dependence of Pt-Catalyzed Ammonia Oxidation Rates and Selectivities

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Freezing of Aqueous Solutions and Chemical Stability of Amorphous Pharmaceuticals: Water Clusters Hypothesis.

Laminar burning velocities of C2H4/N2O flames: Experimental study and its chemical kinetics mechanism

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Recommended Practices and Benchmark Activity for Hydrogen and Oxygen Electrocatalysis in Water Splitting and Fuel Cells.

Eley–Rideal model of heterogeneous catalytic carbamate formation based on CO2–MEA absorptions with CaCO3, MgCO3 and BaCO3

Elementary Reaction sentence examples within Chemical Elementary Reaction

Thermal and kinetics mechanism of explosion mitigation of methane-air mixture by N2/CO2 in a closed compartment

Revealing the Thermodynamic Properties of Elementary Chemical Reactions at the Single-Molecule Level.

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Kinetic Analysis of the Oxidative Conversion of Methane in Slow Combustion. I. Key Steps of the Chemical Mechanism

Ab initio molecular dynamics study of prebiotic production processes of organic compounds at meteorite impacts on ocean

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Experimental and theoretical insights into the cyclotrimerization of acetylene during vinyl acetate synthesis

Simplification and applicability studies of a hydrogen-air detailed reaction mechanism

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A multiphase nickel iron sulfide hybrid electrode for highly active oxygen evolution

A Proposal for the Mechanism of the CH + CO2 Reaction

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Numerical study of cellular structure in detonation of a stoichiometric mixture of vapor JP-10 in air using a quasi-detailed chemical kinetic model

Reaction energy benchmarks of hydrocarbon combustion by Gaussian basis and plane wave basis approaches

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Detailed kinetics of Fischer Tropsch synthesis over Fe-Co bimetallic catalyst considering chain length dependent olefin desorption

New Class of Electrocatalysts Based on 2D Transition Metal Dichalcogenides in Ionic Liquid.

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Thermodynamic and mechanism study of syngas production via integration of nitrous oxide decomposition and methane partial oxidation in the presence of 10%NiO–La0.3Sr0.7Co0.7Fe0.3O3−δ

Experimental and Kinetic Study of the Direct Synthesis of Hydrogen Peroxide from Hydrogen and Oxygen over Palladium Catalysts

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ReacNetGenerator : an Automatic Reaction Network Generator for Reactive Molecular Dynamic Simulations

An Ab Initio Investigation of the 4,4′-Methlylene Diphenyl Diamine (4,4′-MDA) Formation from the Reaction of Aniline with Formaldehyde

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Understanding the role of catalytic active sites for heterogeneous photocatalytic oxidation of methanol and thermal reduction of NOx

Numerical Investigation on the Detailed Structure of a Coaxial Coal Jet Flame Using Large-Eddy Simulation with Elementary Reactions

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Global Pathway Analysis: a hierarchical framework to understand complex chemical kinetics

Time Dependent Differential and Integral Quantum Yields for Wavelength Dependent [4+4] Photocycloadditions.

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Coupling ammonia catalytic decomposition and electrochemical oxidation for solid oxide fuel cells: A model based on elementary reaction kinetics

Platinum/Nickel Bicarbonate Heterostructures towards Accelerated Hydrogen Evolution under Alkaline Conditions.

Quantifying the activation energies of ROS-induced NOx conversion: suppressed toxic intermediates generation and clarified reaction mechanism

A novel perspective of dolomite decomposition: Elementary reactions analysis by thermogravimetric mass spectrometry

Theoretical insight into the single-atom catalytic mechanism of CeO2-supported Ag catalysts in CO oxidation.

Effect of the cavity aft ramp angle on combustion efficiency of lean hydrogen/air flames in a micro cavity-combustor

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Investigations on quantitative measurement of heat release rate using chemiluminescence in premixed methane-air flames

Interaction between NO and SO2 removal processes in a pulsed corona discharge plasma (PCDP) reactor and the mechanism

Automatic Proposal of Multistep Reaction Mechanisms using a Graph-Driven Search.

Stochastic Kinetics and Equilibrium of Nanoconfined Reactions

LES of a swirl-stabilized kerosene spray flame with a multi-component vaporization model and detailed chemistry

The transition state and cognate concepts

Bimetallic Cooperative Cleavage of Dinitrogen to Nitride and Tandem Frustrated Lewis Pair Hydrogenation to Ammonia.

Hybrid transported-tabulated chemistry for partially premixed combustion

Synthesis and Reactivity of Paramagnetic Nickel Polypyridyl Complexes Relevant to C(sp2 )-C(sp3 )Coupling Reactions.

Effects of controlled non-equilibrium excitation on H2/O2/He ignition using a hybrid repetitive nanosecond and DC discharge

Extracting the mechanisms and kinetic models of complex reactions from atomistic simulation data

Water-Mediated Reduction of Aqueous N-Nitrosodimethylamine with Pd.

The regulation of reaction processes and rate-limiting steps for efficient photocatalytic CO2 reduction into methane over the tailored facets of TiO2

Interaction of CH4 with Electronically Excited O2: Ab Initio Potential Energy Surfaces and Reaction Kinetics

pyMARS: automatically reducing chemical kinetic models in Python

Kinetics of long chain n-paraffin dehydrogenation over a commercial Pt-Sn-K-Mg/γ-Al 2 O 3 catalyst : Model studies using n-dodecane

Impact of thermochemistry on optimized kinetic model predictions: Auto-ignition of diethyl ether

Reaction mechanisms of the oxygen reduction and evolution reactions in aprotic solvents for Li–O2 batteries

Mechanism of glycerol dehydration and dehydrogenation: an experimental and computational correlation

Particle-Based Simulation Reveals Macromolecular Crowding Effects on the Michaelis-Menten Mechanism

First principles investigation of growth of small Pd-Ga bimetallic clusters on MgO(100) surface

Theoretical insight into the degradation of p-nitrophenol by OH radicals synergized with other active oxidants in aqueous solution.

Molecular Dynamics Simulations of an Initial ChemicalReaction Mechanism of Shocked CL-20 Crystals Containing Nanovoids

Mechanism of the catalytic oxidation of methane on Pt(1 1 1) surfaces in moist environment: A density functional theory study

New Thermodynamics Boxes Simulation

Chemical kinetic analysis of plasma excited methane combustion

Influence mechanism of the compositions in coal-fired flue gas on Hg0 oxidation over commercial SCR catalyst

Solid-to-liquid phase transitions of sub-nanometer clusters enhance chemical transformation

Generalized entropy production analysis for mechanism reduction

Modeling of the glycine tripeptide cyclization in the Ser65Gly/Tyr66Gly mutant of green fluorescent protein

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