All Stories

  1. Does ‘Dry Hit’ vaping of vitamin E acetate contribute to EVALI? Simulating toxic ketene formation during e-cigarette use
  2. Interconversion of Methyltropyl and Xylyl Radicals: A Pathway Unavailable to the Benzyl–Tropyl Rearrangement
  3. Photoswitching an Isolated Donor–Acceptor Stenhouse Adduct
  4. Photoelectron Spectrum and Energetics of the meta-Xylylene Diradical
  5. The gas phase aldose-ketone isomerization mechanism: Direct interconversion of the model hydroxycarbonyls 2-hydroxypropanal and hydroxyacetone
  6. Seleniranium Ions Undergo π-Ligand Exchange via an Associative Mechanism in the Gas Phase
  7. Mystery of 1-Vinylpropargyl Formation from Acetylene Addition to the Propargyl Radical: An Open-and-Shut Case
  8. Electronic spectrum and photodissociation chemistry of the linear methyl propargyl cation H2C4H3+
  9. Modeling End-Gas Autoignition of Ethanol/Gasoline Surrogate Blends in the Cooperative Fuel Research Engine
  10. Highly efficient gas-phase reactivity of protonated pyridine radicals with propene
  11. Gas-Phase Mechanisms of the Reactions of Reduced Organic Nitrogen Compounds with OH Radicals
  12. Decomposition of Pyruvic Acid on the Ground-State Potential Energy Surface
  13. Formation and stability of gas-phase o-benzoquinone from oxidation of ortho-hydroxyphenyl: a combined neutral and distonic radical study
  14. A Theoretical Study of the Photoisomerization of Glycolaldehyde and Subsequent OH Radical-Initiated Oxidation of 1,2-Ethenediol
  15. Radical Formation in the Gas-Phase Ozonolysis of Deprotonated Cysteine
  16. Modeling the IR Spectra of Aqueous Metal Carboxylate Complexes: Correlation between Bonding Geometry and Stretching Mode Wavenumber Shifts
  17. Are the three hydroxyphenyl radical isomers created equal? – The role of the phenoxy radical –
  18. Modeling the antisymmetric and symmetric stretching vibrational modes of aqueous carboxylate anions
  19. The autoignition of Liquefied Petroleum Gas (LPG) in spark-ignition engines
  20. Direct versus Water-Mediated Protodecarboxylation of Acetic Acid Catalyzed by Group 10 Carboxylates, [(phen)M(O2CCH3)]+
  21. Carbonic anhydrase promoted absorption of CO2into potassium carbonate solutions
  22. Molecular Salt Effects in the Gas Phase: Tuning the Kinetic Basicity of [HCCLiCl]−and [HCCMgCl2]−by LiCl and MgCl2
  23. Experimental and Theoretical Understanding of the Gas Phase Oxidation of Atmospheric Amides with OH Radicals: Kinetics, Products, and Mechanisms
  24. Atmospheric Chemistry of Enols: A Theoretical Study of the Vinyl Alcohol + OH + O2Reaction Mechanism
  25. Reaction of Benzene with Atomic Carbon: Pathways to Fulvenallene and the Fulvenallenyl Radical in Extraterrestrial Atmospheres and the Interstellar Medium
  26. Isomer-Specific Product Detection of Gas-Phase Xylyl Radical Rearrangement and Decomposition Using VUV Synchrotron Photoionization
  27. Design and Analysis of a Modified CFR Engine for the Octane Rating of Liquefied Petroleum Gases (LPG)
  28. Use of Vanadium(V) Oxide as a Catalyst for CO2 Hydration in Potassium Carbonate Systems
  29. A kinetic study of CO2 capture with potassium carbonate solutions promoted with various amino acids: Glycine, sarcosine and proline
  30. The octane numbers of ethanol blended with gasoline and its surrogates
  31. Unimolecular reaction chemistry of a charge-tagged beta-hydroxyperoxyl radical
  32. Role of the Metal, Ligand, and Alkyl/Aryl Group in the Hydrolysis Reactions of Group 10 Organometallic Cations [(L)M(R)]+
  33. Demonstration of a Concentrated Potassium Carbonate Process for CO2 Capture
  34. Photoisomerization Action Spectroscopy of the Carbocyanine Dye DTC+ in the Gas Phase
  35. Direct Observation of para-Xylylene as the Decomposition Product of the meta-Xylyl Radical Using VUV Synchrotron Radiation
  36. Formation of Nitrosamines and Alkyldiazohydroxides in the Gas Phase: The CH3NH + NO Reaction Revisited
  37. Amino Acids as Carbon Capture Solvents: Chemical Kinetics and Mechanism of the Glycine + CO2 Reaction
  38. The Research and Motor octane numbers of Liquefied Petroleum Gas (LPG)
  39. On the Separation of Timescales in Chemically Activated Reactions
  40. The Effect of Charge Cooling on the RON of Ethanol/Gasoline Blends
  41. Using Distonic Radical Ions to Probe the Chemistry of Key Combustion Intermediates: The Case of the Benzoxyl Radical Anion
  42. G3X-K theory: A composite theoretical method for thermochemical kinetics
  43. Hydroxyl radical formation in the gas phase oxidation of distonic 2-methylphenyl radical cations
  44. Biochar production from waste rubber-wood-sawdust and its potential use in C sequestration: Chemical and physical characterization
  45. Reaction of Aromatic Peroxyl Radicals with Alkynes: A Mass Spectrometric and Computational Study Using the Distonic Radical Ion Approach
  46. A kinetic and process modeling study of CO2 capture with MEA-promoted potassium carbonate solutions
  47. Reaction mechanism for the free-edge oxidation of soot by O2
  48. Atmospheric Chemistry of 2-Aminoethanol (MEA): Reaction of the NH2•CHCH2OH Radical with O2
  49. First Principles pKa Calculations on Carboxylic Acids Using the SMD Solvation Model: Effect of Thermodynamic Cycle, Model Chemistry, and Explicit Solvent Molecules
  50. Reaction of Methacrolein with the Hydroxyl Radical in Air: Incorporation of Secondary O2 Addition into the MACR + OH Master Equation
  51. Concerted HO2 Elimination from α-Aminoalkylperoxyl Free Radicals: Experimental and Theoretical Evidence from the Gas-Phase NH2•CHCO2– + O2 Reaction
  52. Gold‐Mediated CI Bond Activation of Iodobenzene
  53. Gold‐Mediated CI Bond Activation of Iodobenzene
  54. Who Wins: Pesci, Peters, or Deacon? Intrinsic Reactivity Orders for Organocuprate Formation via Ligand Decomposition
  55. Carbon dioxide absorption into unpromoted and borate-catalyzed potassium carbonate solutions
  56. Kinetics of the benzyl + O(3P) reaction: a quantum chemical/statistical reaction rate theory study
  57. Gas-phase reactions of aryl radicals with 2-butyne: experimental and theoretical investigation employing the N-methyl-pyridinium-4-yl radical cation
  58. Pyrolysis of fulvenallene (C7H6) and fulvenallenyl (C7H5): Theoretical kinetics and experimental product detection
  59. Modeling Solvation of Magnesium Centers by Ether Ligands: Gas-Phase Synthesis and Hydrolysis of the Organomagnesium Cations [CH3Mg(3X-crown-X)]+(X= 4–6)
  60. Borate-Catalyzed Carbon Dioxide Hydration via the Carbonic Anhydrase Mechanism
  61. Reaction of thei-C4H5(CH2CCHCH2) Radical with O2
  62. Reactions of simple and peptidic alpha-carboxylate radical anions with dioxygen in the gas phase
  63. Chemically activated reactions on the C7H5 energy surface: propargyl + diacetylene, i-C5H3 + acetylene, and n-C5H3 + acetylene
  64. Kinetics and Mechanism of the Glyoxal + HO2Reaction: Conversion of HO2to OH by Carbonyls
  65. On the reactivity of methylbenzenes
  66. Carboxylic Acid Catalyzed Keto‐Enol Tautomerizations in the Gas Phase
  67. Carboxylic Acid Catalyzed Keto‐Enol Tautomerizations in the Gas Phase
  68. Quantum Chemical Study of the Acrolein (CH2CHCHO) + OH + O2 Reactions
  69. Oxidation of Carboxylic Acids Regenerates Hydroxyl Radicals in the Unpolluted and Nighttime Troposphere
  70. Formation and Decomposition of Chemically Activated and Stabilized Hydrazine
  71. Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions
  72. Hydroxyl radical regeneration in the photochemical oxidation of glyoxal: kinetics and mechanism of the HC(O)CO + O2 reaction
  73. Unimolecular β-Hydroxyperoxy Radical Decomposition with OH Recycling in the Photochemical Oxidation of Isoprene
  74. Oxidation of the Benzyl Radical: Mechanism, Thermochemistry, and Kinetics for the Reactions of Benzyl Hydroperoxide
  75. Role of the α-hydroxyethylperoxy radical in the reactions of acetaldehyde and vinyl alcohol with HO2
  76. The C7H5 Fulvenallenyl Radical as a Combustion Intermediate: Potential New Pathways to Two- and Three-Ring PAHs
  77. Decomposition of Methylbenzyl Radicals in the Pyrolysis and Oxidation of Xylenes
  78. Indene Formation from Alkylated Aromatics: Kinetics and Products of the Fulvenallene + Acetylene Reaction
  79. Ethanol Oxidation: Kinetics of the α-Hydroxyethyl Radical + O2 Reaction
  80. Hydroxyl Radical Initiated Oxidation of s-Triazine: Hydrogen Abstraction Is Faster than Hydroxyl Addition
  81. Benzoxyl Radical Decomposition Kinetics: Formation of Benzaldehyde + H, Phenyl + CH2O, and Benzene + HCO
  82. Thermal decomposition of pyrazole to vinylcarbene+N2: A first principles/RRKM study
  83. Thermal Decomposition of the Benzyl Radical to Fulvenallene (C7H6) + H
  84. Kinetic modeling of the benzyl+HO2 reaction
  85. Thermochemistry, Bond Energies, and Internal Rotor Potentials of Dimethyl Tetraoxide
  86. Variational Analysis of the Phenyl + O2 and Phenoxy + O Reactions
  87. Retro-[3 + 2]-Cycloaddition Reactions in the Decomposition of Five-Membered Nitrogen-Containing Heterocycles
  88. Thermochemistry, Bond Energies, and Internal Rotor Potentials of Dimethyl Tetraoxide
  89. Elementary reaction step model of the N‐nitrosation of ammonia
  90. Toluene Combustion:  Reaction Paths, Thermochemical Properties, and Kinetic Analysis for the Methylphenyl Radical + O2 Reaction
  91. Quantum Chemical Study of the Thermal Decomposition of o-Quinone Methide (6-Methylene-2,4-cyclohexadien-1-one)
  92. Theoretical Study of the Oxidation Catalyst N-Hydroxyphthalimide (NHPI):  Thermochemical Properties, Internal Rotor Potential, and Gas- and Liquid-Phase Bond Dissociation Energies
  93. Nucleophilic reactivity of aniline derivatives towards the nitroso group
  94. Ab Initio Study of Bonding between Nucleophilic Species and the Nitroso Group
  95. Quantum Chemical Study of the Structure and Thermochemistry of the Five-Membered Nitrogen-Containing Heterocycles and Their Anions and Radicals
  96. Enthalpies of Formation, Bond Dissociation Energies, and Molecular Structures of the n-Aldehydes (Acetaldehyde, Propanal, Butanal, Pentanal, Hexanal, and Heptanal) and Their Radicals
  97. Ab Initio Procedure for Aqueous-Phase pKa Calculation:  The Acidity of Nitrous Acid
  98. Thermodynamic Properties (Enthalpy, Bond Energy, Entropy, and Heat Capacity) and Internal Rotor Potentials of Vinyl Alcohol, Methyl Vinyl Ether, and Their Corresponding Radicals
  99. Bond dissociation energy of the phenol OH bond from ab initio calculations
  100. Thermodynamic and Ab Initio Analysis of the Controversial Enthalpy of Formation of Formaldehyde
  101. An experimental and theoretical study of the nitrosation of ammonia and thiourea
  102. Water‐in‐oil emulsion foaming by thiourea nitrosation: Reaction and mass transfer
  103. Effect of Added Nucleophilic Species on the Rate of Primary Amino Acid Nitrosation
  104. Kinetics and mechanism of the bacterial and ferric sulphate oxidation of galena
  105. Relative importance of diffusion and reaction control during the bacterial and ferric sulphate leaching of zinc sulphide
  106. Integrated Kinetic and Thermodynamic Model Describing the Nitrosation of Aniline and Its Derivatives under Reaction- and Encounter-Controlled Conditions
  107. Electrochemical passivation of sphalerite during bacterial oxidation in the presence of galena
  108. Nucleophilic Catalysis of Nitrosation: Relationship between Nitrosating Agent Equilibrium Constant and Catalyst Nucleophilicity