Models, Chemical PubMed MeSh Term

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• A HYBRID MODEL OF THE CO2 GEOCHEMICAL CYCLE AND ITS APPLICATION TO LARGE IMPACT EVENTS  Journal Article
• A Mechanistic Model of the Enzymatic Hydrolysis of Cellulose  Journal Article
• A Simple Model for Barrier Frequencies for Enzymatic Reactions  Journal Article
• A kinetic model for surfactant inhibition of pentachlorophenol biodegradation  Journal Article
• A kinetic model for the early steps of RNA synthesis by human RNA polymerase II  Journal Article
• A large atomic chlorine source inferred from mid-continental reactive nitrogen chemistry  Journal Article
• A large source of cloud condensation nuclei from new particle formation in the tropics  Journal Article
• A mechanism of oxygen sensing in yeast - Multiple oxygen-responsive steps in the heme biosynthetic pathway affect Hap1 activity  Journal Article
• A motor that makes its own track: Helicase unwinding of DNA  Journal Article
• A novel two-dimensional model for colloid transport in physically and geochemically heterogeneous porous media  Journal Article
• A simplified, data-constrained approach to estimate the permafrost carbon-climate feedback  Journal Article
• A transient expansion of the native state precedes aggregation of recombinant human interferon-γ  Journal Article
• AN EFFICIENT PROCEDURE FOR ASSIGNMENT OF THE PROTON, CARBON AND NITROGEN RESONANCES IN C-13/N-15 LABELED NUCLEIC-ACIDS  Journal Article
• AUTOCATALYTIC CYCLIZATION OF AN EXCISED INTERVENING SEQUENCE RNA IS A CLEAVAGE LIGATION REACTION  Journal Article
• Accurate mass analysis of phosphoramidites by electrospray mass spectrometry  Journal Article
• Accurate structural correlations from maximum likelihood superpositions  Journal Article
• Active site dynamics in the lead-dependent ribozyme  Journal Article
• Adsorption and Reactivity of 2,3-Dihydrofuran and 2,5-Dihydrofuran on Pd(111): Influence of the C=C Position on the Reactivity of Cyclic Ethers  Journal Article
• Adsorption and desorption of trace organic contaminants from granular activated carbon adsorbers after intermittent loading and throughout backwash cycles  Journal Article
• Aerosols from Fires: An Examination of the Effects on Ozone Photochemistry in the Western United States  Journal Article
• Alignment Controlled Growth of Single-Walled Carbon Nanotubes on Quartz Substrates  Journal Article
• Analysis of Poly(ethylene terephthalate) degradation kinetics of evolved IsPETase variants using a surface crowding model.  Journal Article
• Anionic derivatives of uracil: fragmentation and reactivity  Journal Article
• Application of a kinetic gelation simulation to the characterization of in situ cross-linking biomaterials  Journal Article
• Application of a thermodynamic model to the prediction of phase separations in freeze-concentrated formulations for protein lyophilization  Journal Article
• Application of time-of-flight mass spectrometry to the analysis of phototransformation products of diclofenac in water under natural sunlight  Journal Article
• Assessing public health burden associated with exposure to ambient black carbon in the United States  Journal Article
• Attractant regulation of the aspartate receptor-kinase complex: Limited cooperative interactions between receptors and effects of the receptor modification state  Journal Article
• Autocatalytic, bistable, oscillatory networks of biologically relevant organic reactions  Journal Article
• Binding of complementary oligonucleotides to free and aminoacyl transfer ribonucleic acid synthetase bound transfer ribonucleic acid.  Journal Article
• Binding of mercury(II) to aquatic humic substances: Influence of pH and source of humic substances  Journal Article
• Binding of mercury(II) to dissolved organic matter: The role of the mercury-to-DOM concentration ratio  Journal Article
• Buoyancy-driven breakup of an isolated drop with surfactant  Journal Article
• C2 domains from different Ca²⁺ signaling pathways display functional and mechanistic diversity  Journal Article
• Cell biology - Lessons in rational drug design for protein kinases  Journal Article
• Cellulase retention and sugar removal by membrane ultrafiltration during lignocellulosic biomass hydrolysis  Journal Article
• Co-processing methane in high temperature steam gasification of biomass  Journal Article
• Comparison of modeled and measured concentrations of airborne benzene from the use of petroleum-based solvents spiked with low levels of benzene  Journal Article
• Comparison of receptor models for source apportionment of volatile organic compounds in Beijing, China  Journal Article
• Complex refractive index variation in proton-damaged diamond  Journal Article
• Computational Modeling for Biomimetic Sensors  Journal Article
• Computational Study of the Effect of Glyoxal-Sulfate Clustering on the Henry's Law Coefficient of Glyoxal  Journal Article
• Confirmation of K-Momentum Dark Exciton Vibronic Sidebands Using ¹³C-labeled, Highly Enriched (6,5) Single-walled Carbon Nanotubes  Journal Article
• Contactless, photoinitiated snap-through in azobenzene-functionalized polymers  Journal Article
• Controlled polymerization chemistry to graft architectures that influence cell-material interactions  Journal Article
• Controlling electron transfer through the manipulation of structure and ligand-based torsional motions: a computational exploration of ruthenium donor-acceptor systems using density functional theory.  Journal Article
• Controlling network structure in degradable thiol-acrylate biomaterials to tune mass loss behavior  Journal Article
• Copper(II) Binding by Dissolved Organic Matter: Importance of the Copper-to-Dissolved Organic Matter Ratio and Implications for the Biotic Ligand Model  Journal Article
• DNA polymerase III holoenzyme of Escherichia coli: components and function of a true replicative complex.  Journal Article
• Defining a Key Receptor-CheA Kinase Contact and Elucidating Its Function in the Membrane-Bound Bacterial Chemosensory Array: A Disulfide Mapping and TAM-IDS Study  Journal Article
• Dehalogenation of Arenes via S(N)2 Reactions at Bromine: Competition with Nucleophilic Aromatic Substitution.  Journal Article
• Deprotonated Purine Dissociation: Experiments, Computations, and Astrobiological Implications  Journal Article
• Doxoform and daunoform: Anthracycline-formaldehyde conjugates toxic to resistant tumor cells  Journal Article
• Dynamic effects on reaction rates in a Michael addition catalyzed by chalcone isomerase. Beyond the frozen environment approach  Journal Article
• Dynamical Friction Effects on the Photoisomerization of a Model Protonated Schiff Base in Solution  Journal Article
• Effects of Plug-In Hybrid Electric Vehicles on Ozone Concentrations in Colorado  Journal Article
• Effects of polyvalent cations on the folding of an rRNA three-way junction and binding of ribosomal protein S15  Journal Article
• Elasticity of short DNA molecules:: Theory and experiment for contour lengths of 0.6-7 μm  Journal Article
• Elasticity-mediated self-organization and colloidal interactions of solid spheres with tangential anchoring in a nematic liquid crystal  Journal Article
• Electric field fluctuations drive vibrational dephasing in water  Journal Article
• Electro-optic response of the anticlinic, antiferroelectric liquid-crystal phase of a biaxial bent-core molecule with tilt angle near 45 degrees  Journal Article
• Electron Transfer from Semiconductor Nanocrystals to Redox Enzymes  Journal Article
• Electron affinities of 1,1-diaryl-2,3,4,5-tetraphenyisiloles:: Direct measurements and comparison with experimental and theoretical estimates  Journal Article
• Engineered Socket Study of Signaling through a Four-Helix Bundle: Evidence for a Yin-Yang Mechanism in the Kinase Control Module of the Aspartate Receptor  Journal Article
• Enhancement of anhydrous proton transport by supramolecular nanochannels in comb polymers  Journal Article
• Entropy of water in the hydration layer of major and minor grooves of DNA  Journal Article
• Evaluating the effects of climate change on summertime ozone using a relative response factor approach for policymakers  Journal Article
• Exact-mass library for pesticides using a molecular-feature database  Journal Article
• Excitation wavelengths for fura 2 provide a linear relationship between [Ca2+] and fluorescence ratio  Journal Article
• Excited State Electronic Landscape of mPlum Revealed by Two-Dimensional Double Quantum Coherence Spectroscopy  Journal Article
• Excited-state charge transfer at a conical intersection: Effects of an environment  Journal Article
• Exocyclic amine of the conserved G center dot U pair at the cleavage site of the Tetrahymena ribozyme contributes to 5'-splice site selection and transition state stabilization  Journal Article
• Exogenously triggered, enzymatic degradation of photopolymerized hydrogels with polycaprolactone subunits: Experimental observation and modeling of mass loss behavior  Journal Article
• Experimental and Theoretical Study of the OH Vibrational Spectra and Overtone Chemistry of Gas-Phase Vinylacetic Acid  Journal Article
• Experimental and theoretical studies of the reaction of the OH radical with alkyl sulfides: 2. Kinetics and mechanism of the OH initiated oxidation of methylethyl and diethyl sulfides; observations of a two channel oxidation mechanism  Journal Article
• Field Measurements of Small Marine Craft Gaseous Emission Factors during NEAQS 2004 and TexAQS 2006  Journal Article
• Fluorescence spectroscopy reveals ubiquitous presence of oxidized and reduced quinones in dissolved organic matter  Journal Article
• Formation of Gas-Phase Glycine and Cyanoacetylene via Associative Detachment Reactions  Journal Article
• GaN Nanowire Functionalized with Atomic Layer Deposition Techniques for Enhanced Immobilization of Biomolecules  Journal Article
• Gas-phase water-mediated equilibrium between methylglyoxal and its geminal diol  Journal Article
• HF acid ionization in water: The first step  Journal Article
• Haloacetic acid and trihalomethane formation from the chlorination and bromination of aliphatic β-dicarbonyl acid model compounds  Journal Article
• Hammerhead ribozyme kinetics  Journal Article
• High-resolution computational models of genome binding events  Journal Article
• Highly parallel acoustic assembly of microparticles into well-ordered colloidal crystallites  Journal Article
• Identifying PM_2.5 and PM_0.1 Sources for Epidemiological Studies in California  Journal Article
• Identifying fluorescent pulp mill effluent in the Gulf of Maine and its watershed  Journal Article
• IgG1 aggregation and particle formation induced by silicone-water interfaces on siliconized borosilicate glass beads: A model for siliconized primary containers  Journal Article
• Impact ionization can explain carrier multiplication in PbSe quantum dots  Journal Article
• Impact of Organic Coating on Optical Growth of Ammonium Sulfate Particles  Journal Article
• Impact of Trash Burning on Air Quality in Mexico City  Journal Article
• Improved estimation of secondary structure in ribonucleic acids.  Journal Article
• Improved sea ice parcel trajectories in the Arctic via data assimilation  Journal Article
• In situ forming lactic acid based orthopaedic biomaterials: Influence of oligomer chemistry on osteoblast attachment and function  Journal Article
• In vitro studies of the early steps of RNA synthesis by human RNA polymerase II  Journal Article
• Incorporating expression data in metabolic modeling: A case study of lactate dehydrogenase  Journal Article
• Influence of heterotrophic microbial growth on biological oxidation of pyrite  Journal Article
• Inhibition of CMP-sialic acid transport into Golgi vesicles by nucleoside monophosphates  Journal Article
• Intermolecular Forces Model for Lipid Microbubble Shells  Journal Article
• Iron Pyrite Nanocubes: Size and Shape Considerations for Photovoltaic Application  Journal Article
• Joint experimental and theoretical study of vibrationally inelastic electron scattering on propane  Journal Article
• Kinetics of the heterogeneous conversion of 1,4-hydroxycarbonyls to cyclic hemiacetals and dihydrofurans on organic aerosol particles  Journal Article
• MODELS FOR COPPER-CONTAINING PROTEINS - STRUCTURE AND PROPERTIES OF NOVEL 5-COORDINATE COPPER(I) COMPLEXES  Journal Article
• Massive global ozone loss predicted following regional nuclear conflict  Journal Article
• Measurements and modeling of absorptive partitioning of volatile organic compounds to painted surfaces  Journal Article
• Measurements of secondary organic aerosol from oxidation of cycloalkenes, terpenes, and m-xylene using an Aerodyne aerosol mass spectrometer  Journal Article
• Mechanics considerations for microporous titanium as an orthopedic implant material  Journal Article
• Mechanism of Cdc25B Phosphatase with the Small Molecule Substrate p-Nitrophenyl Phosphate from QM/MM-MFEP Calculations  Journal Article
• Membrane Docking Geometry and Target Lipid Stoichiometry of Membrane-Bound PKCα C2 Domain: A Combined Molecular Dynamics and Experimental Study  Journal Article
• Membrane orientation and position of the C2 domain from cPLA2 by site-directed spin labeling  Journal Article
• Metal-ion sensing fluorophores with large two-photon absorption cross sections:: Aza-crown ether substituted donor-acceptor-donor distyryl benzenes  Journal Article
• Microscopic origins of first-order Sm-A-Sm-C phase behavior in de Vries smectic liquid crystals  Journal Article
• Modeling and correction of distorted two-dimensional Fourier transform spectra from pixelated pulse shaping devices.  Journal Article
• Modeling deuterium exchange behavior of ERK2 using pepsin mapping to probe secondary structure  Journal Article
• Modeling the Multiday Evolution and Aging of Secondary Organic Aerosol During MILAGRO 2006  Journal Article
• Modeling the Radical Chemistry in an Oxidation Flow Reactor: Radical Formation and Recycling, Sensitivities, and the OH Exposure Estimation Equation  Journal Article
• Monomethyl branched-chain fatty acids play an essential role in Caenorhabditis elegans development  Journal Article
• Motion of deformable drops through granular media and other confined geometries  Journal Article
• Multiple exciton generation in films of electronically coupled PbSe quantum dots  Journal Article
• Multiple exciton generation in quantum dots versus singlet fission in molecular chromophores for solar photon conversion  Journal Article
• Multiscale Polar Theory of Microtubule and Motor-Protein Assemblies  Journal Article
• Mutual Diffusion of Inclusions in Freely Suspended Smectic Liquid Crystal Films  Journal Article
• Nacre from mollusk shells: a model for high-performance structural materials  Journal Article
• Negative-ion photoelectron spectroscopy, gas-phase acidity, and thermochemistry of the peroxyl radicals CH₃OO and CH₃CH₂OO  Journal Article
• Nematic liquid crystal boojums with handles on colloidal handlebodies  Journal Article
• Nonlinear shallow ocean-wave soliton interactions on flat beaches  Journal Article
• Nucleation and growth rates of poly(L-lactic acid) microparticles during precipitation with a compressed-fluid antisolvent  Journal Article
• Nucleoprotein photo-cross-linking using halopyrimidine-substituted RNAs  Journal Article
• Observation of Feshbach resonances in the F+H₂ → HF+H reaction  Journal Article
• Opening of nucleic-acid double strands by helicases:: Active versus passive opening -: art. no. 011904  Journal Article
• Optimizing immunization protocols to elicit broadly neutralizing antibodies  Journal Article
• Ordered droplet structures at the liquid crystal surface and elastic-capillary colloidal interactions  Journal Article
• PM_2.5 source attribution for Seoul in May from 2009 to 2013 using GEOS-Chem and its adjoint model  Journal Article
• Photoaffinity cross-linking and RNA structure analysis  Journal Article
• Photochemical model evaluation of 2013 California wild fire air quality impacts using surface, aircraft, and satellite data  Journal Article
• Photodissociation Spectroscopy of the Anionic Copper Nitrate Association Complex Cu(NO3)(3)(-)  Journal Article
• Photoelectron spectroscopy of isolated multiply negatively charged oligonucleotides  Journal Article
• Photoencapsulation of osteoblasts in injectable RGD-modified PEG hydrogels for bone tissue engineering  Journal Article
• Photoinduced Intramolecular Electron Transfer in Conjugated Perylene Bisimide-Dithienothiophene Systems: A Comparative Study of a Small Molecule and a Polymer  Journal Article
• Photopolymerized, multilaminated matrix devices with optimized nonuniform initial concentration profiles to control drug release  Journal Article
• Phototransformation of selected organophosphorus pesticides: Roles of hydroxyl and carbonate radicals  Journal Article
• Polymerase Chaperoning and Multiple ATPase Sites Enable the E. coli DNA Polymerase III Holoenzyme to Rapidly Form Initiation Complexes  Journal Article
• Polymerizable Vancomycin Derivatives for Bactericidal Biomaterial Surface Modification: Structure-Function Evaluation  Journal Article
• Population balance modeling of aggregation kinetics of recombinant human interleukin-1 receptor antagonist  Journal Article
• Potent and selective pyrazole-based inhibitors of B-Raf kinase  Journal Article
• Practical methods for deuterium exchange/mass spectrometry.  Journal Article
• Preferential exclusion of sucrose from recombinant interleukin-1 receptor antagonist: Role in restricted conformational mobility and compaction of native state  Journal Article
• Prescribed Fire As a Means of Reducing Forest Carbon Emissions in the Western United States  Journal Article
• Primary cyclization in the polymerization of bis-GMA and TEGDMA: a modeling approach to understanding the cure of dental resins  Journal Article
• Product-state-resolved dynamics of the elementary reaction of atomic oxygen with molecular hydrogen, O(³P) + D₂ → OD(X²Π) + D  Journal Article
• Production-passage-time approximation: A new approximation method to accelerate the simulation process of enzymatic reactions  Conference Proceeding
• Products and mechanism of secondary organic aerosol formation from reactions of linear alkenes with NO₃ radicals  Journal Article
• Quantifying the Native Energetics Stabilizing Bacteriorhodopsin by Single-Molecule Force Spectroscopy  Journal Article
• Quantitation of free energy profiles in RNA-ligand interactions by nucleotide analog interference mapping  Journal Article
• Quantitative correlation of absolute hydroxyl radical rate constants with mon-isolated effluent organic matter bulk properties in water  Journal Article
• Quinazolin-2-ylamino-quinazolin-4-ols as novel non-nucleoside inhibitors of bacterial DNA polymerase III  Journal Article
• RELAXATION OF A SINGLE DNA MOLECULE OBSERVED BY OPTICAL MICROSCOPY  Journal Article
• Reactive oxygen species in the aerobic decomposition of sodium hydroxymethanesulfinate  Journal Article
• Reactivity landscape of pyruvate under simulated hydrothermal vent conditions  Journal Article
• Realignment-enhanced coherent anti-Stokes Raman scattering and three-dimensional imaging in anisotropic fluids  Journal Article
• Redox pathway leading to the alkylation of DNA by the anthracycline, antitumor drugs adriamycin and daunomycin  Journal Article
• Removal of Trace Organic Micropollutants by Drinking Water Biological Filters  Journal Article
• Response functions for dimers and square-symmetric molecules in four-wave-mixing experiments with polarized light  Journal Article
• Response of Global Particulate-Matter-Related Mortality to Changes in Local Precursor Emissions  Journal Article
• Riboswitches: Emerging themes in RNA structure and function  Journal Article
• Role of a heterogeneous free state in the formation of a specific RNA-theophylline complex  Journal Article
• Role of large-scale velocity fluctuations in a two-vortex kinematic dynamo  Journal Article
• STRETCHING OF A SINGLE TETHERED POLYMER IN A UNIFORM-FLOW  Journal Article
• STRUCTURE AND STABILITY OF MEMBRANE-PROTEINS  Chapter
• Secondary Organic Aerosol from Sesquiterpene and Monoterpene Emissions in the United States  Journal Article
• Self-assembly of a metal-ion-bound monolayer of trigonal connectors on mercury: An electrochemical Langmuir trough  Journal Article
• Self-assembly of skyrmion-dressed chiral nematic colloids with tangential anchoring  Journal Article
• Self-induced docking site of a deeply embedded peripheral membrane protein  Journal Article
• Self-splicing and enzymatic activity of an intervening sequence RNA from Tetrahymena  Journal Article
• Sequence-dependent pausing of single lambda exonuclease molecules  Journal Article
• Silver Nanoparticles and Total Aerosols Emitted by Nanotechnology-Related Consumer Spray Products  Journal Article
• Simulating Ensembles of Source Water Quality Using a K-Nearest Neighbor Resampling Approach  Journal Article
• Single polymer dynamics in an elongational flow  Journal Article
• Single-Molecule Fluorescence Studies of a PH Domain: New Insights into the Membrane Docking Reaction  Journal Article
• Single-crystal mesoporous silica ribbons  Journal Article
• Size and Composition Dependent Multiple Exciton Generation Efficiency in PbS, PbSe, and PbS_xSe_1-x Alloyed Quantum Dots  Journal Article
• Size and composition distribution dynamics of alloy nanoparticle electrocatalysts probed by anomalous small angle X-ray scattering (ASAXS)  Conference Proceeding
• Size distribution dynamics reveal particle-phase chemistry in organic aerosol formation  Journal Article
• Smectic order, pinning, and phase transition in a smectic-liquid-crystal cell with a random substrate  Journal Article
• Soluble Microbial Products Decrease Pyrite Oxidation by Ferric Iron at pH < 2  Journal Article
• Solute transport model for trace organic neutral and charged compounds through nanofiltration and reverse osmosis membranes  Journal Article
• Space charge limited current measurements on conjugated polymer films using conductive atomic force microscopy  Journal Article
• Spatial dimension and the dynamics of supercooled liquids  Journal Article
• Spatially Refined Aerosol Direct Radiative Forcing Efficiencies  Journal Article
• Square grains in asymmetric rod-coil block copolymers  Journal Article
• Steric interference modification of the hammerhead ribozyme  Journal Article
• Strain rate hardening: A hidden but critical mechanism for biological composites?  Journal Article
• Substrate recognition by the AAA plus chaperone ClpB  Journal Article
• Surface energetics of freely suspended fluid molecular monolayer and multilayer smectic liquid crystal films  Journal Article
• Survey of the Reactivity of O-2(a (1)Delta(g)) with Negative Ions  Journal Article
• THERMAL MOTIONS OF SURFACE ALPHA-HELICES IN THE D-GALACTOSE CHEMOSENSORY RECEPTOR - DETECTION BY DISULFIDE TRAPPING  Journal Article
• THESEUS: maximum likelihood superpositioning and analysis of macromolecular structures  Journal Article
• The Discovery of furo[2,3-c]pyridine-based indanone oximes as potent and selective B-Raf inhibitors  Journal Article
• The Tetrahymena ribozyme cleaves a 5′-methylene phosphonate monoester ∼10²-fold faster than a normal phosphate diester:: Implications for enzyme catalysis of phosphoryl transfer reactions  Journal Article
• The adjoint of CMAQ  Journal Article
• The global conformation of the hammerhead ribozyme determined using residual dipolar couplings  Journal Article
• The reciprocity law concerning light dose relationships applied to BisGMA/TEGDMA photopolymers: Theoretical analysis and experimental characterization  Journal Article
• The role of effluent nitrate in trace organic chemical oxidation during UV disinfection  Journal Article
• The structure-function dilemma of the hammerhead ribozyme.  Journal Article
• The subdiffusive targeting problem  Journal Article
• The use of conducting polymers in membrane-based separations - A review and recent developments  Conference Proceeding
• Thermodynamic dissection of the substrate-ribozyme interaction in the hammerhead ribozyme  Journal Article
• Time and Frequency-Domain Measurement of Ground-State Recovery Times in Red Fluorescent Proteins  Journal Article
• Toward the phosphoproteome  Journal Article
• Transitions between paraelectric and ferroelectric phases of bent-core smectic liquid crystals in the bulk and in thin freely suspended films  Journal Article
• Tunable optical metamaterial based on liquid crystal-gold nanosphere composite  Journal Article
• Twist-bend heliconical chiral nematic liquid crystal phase of an achiral rigid bent-core mesogen  Journal Article
• Two-dimensional supramolecular chemistry with molecular Tinkertoys  Journal Article
• Ultrafast Energy Transfer from the Intramolecular Bending Vibration to Librations in Liquid Water  Journal Article
• Ultrafast exciton fine structure relaxation dynamics in lead chalcogenide nanocrystals  Journal Article
• Uncompetitive substrate inhibition and noncompetitive inhibition by 5-n-undecyl-6-hydroxy-4,7-dioxobenzothiazole (UHDBT) and 2-n-Nonyl-4-hydroxyquinoline-N-oxide (NQNO) is observed for the cytochrome bo(3) complex: Implications for a Q(H-2)-loop proton translocation mechanism  Journal Article
• Use of X-Ray Diffraction, Molecular Simulations, and Spectroscopy to Determine the Molecular Packing in a Polymer-Fullerene Bimolecular Crystal  Journal Article
• Using coherence to enhance function in chemical and biophysical systems  Journal Article
• Vibrational overtone induced elimination reactions within hydrogen-bonded molecular clusters: the dynamics of water catalyzed reactions in CH2FOH center dot(H2O)  Journal Article
• Yields of β-hydroxynitrates, dihydroxynitrates, and trihydroxynitrates formed from OH radical-initiated reactions of 2-methyl-1-alkenes  Journal Article

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