All Stories

  1. High-accuracy extrapolated ab initio thermochemistry. IV. A modified recipe for computational efficiency
  2. An Automated Thermochemistry Protocol Based on Explicitly Correlated Coupled-Cluster Theory: The Methyl and Ethyl Peroxy Families
  3. Active Thermochemical Tables: The Partition Function of Hydroxymethyl (CH2OH) Revisited
  4. Enthalpy of Formation of C2H2O4 (Oxalic Acid) from High-Level Calculations and the Active Thermochemical Tables Approach
  5. A master equation simulation for the•OH + CH3OH reaction
  6. Modeling nitrogen chemistry in combustion
  7. Unimolecular Reaction of Methyl Isocyanide to Acetonitrile: A High-Level Theoretical Study
  8. Time-Resolved Kinetic Chirped-Pulse Rotational Spectroscopy in a Room-Temperature Flow Reactor
  9. Post-transition state dynamics and product energy partitioning following thermal excitation of the F⋯HCH2CN transition state: Disagreement with experiment
  10. Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide
  11. Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species
  12. Enthalpy of Formation of N2H4 (Hydrazine) Revisited
  13. Thermal Decomposition of Potential Ester Biofuels Part I: Methyl Acetate and Methyl Butanoate
  14. An Experimental and Theoretical Study of the Thermal Decomposition of C4H6 Isomers
  15. Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules
  16. A vacuum ultraviolet laser pulsed field ionization-photoion study of methane (CH4): determination of the appearance energy of methylium from methane with unprecedented precision and the resulting impact on the bond dissociation energies of C...
  17. Standard Electrode Potentials Involving Radicals in Aqueous Solution: Inorganic Radicals (IUPAC Technical Report)
  18. Erratum to: Improved accuracy benchmarks of small molecules using correlation consistent basis sets
  19. Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry
  20. High-temperature chemistry of HCl and Cl 2
  21. Standard electrode potentials involving radicals in aqueous solution: inorganic radicals (IUPAC Technical Report)
  22. Electronic States of the Quasilinear Molecule Propargylene (HCCCH) from Negative Ion Photoelectron Spectroscopy
  23. Uncertainty quantification in thermochemistry, benchmarking electronic structure computations, and Active Thermochemical Tables
  24. Improved accuracy benchmarks of small molecules using correlation consistent basis sets
  25. Active Thermochemical Tables: dissociation energies of several homonuclear first-row diatomics and related thermochemical values
  26. Active Thermochemical Tables: dissociation energies of several homonuclear first-row diatomics and related thermochemical values
  27. Improved accuracy benchmarks of small molecules using correlation consistent basis sets
  28. Active Thermochemical Tables: Water and Water Dimer
  29. Prompt NO formation in flames: The influence of NCN thermochemistry
  30. Near-threshold shape resonance in the photoionization of 2-butyne
  31. Inhibition of hydrogen oxidation by HBr and Br2
  32. High‐temperature rate constants for H/D + C2H6 and C3H8
  33. Shock Tube and Theoretical Studies on the Thermal Decomposition of Propane: Evidence for a Roaming Radical Channel
  34. Heats of Formation of C 6 H 5 • , C 6 H 5 + , and C 6 H 5 NO by Threshold Photoelectron Photoion Coincidence and Active Thermochemical Tables Analysis
  35. Rate Constants for the Thermal Decomposition of Ethanol and Its Bimolecular Reactions with OH and D: Reflected Shock Tube and Theoretical Studies
  36. ChemInform Abstract: Photoion-Pair Formation and Photoelectron-Induced Dissociative Attachment in C2H2: D0(HCC-H)
  37. ChemInform Abstract: Photoionization Mass Spectrometric Study of CH3OF.
  38. ChemInform Abstract: Photoionization Mass Spectrometric Studies of the Isomeric Transient Species CD2OH and CD3O.
  39. ChemInform Abstract: Photoionization Mass Spectrometric Study of Si2H6.
  40. ChemInform Abstract: Photoionization Mass Spectrometric Studies of the Transient Species Si2Hn (n = 2-5).
  41. ChemInform Abstract: Photoionization Mass Spectrometric Study of N2H2 and N2H3: N-H, N=N Bond Energies and Proton Affinity of N2.
  42. ChemInform Abstract: Photoionization Mass Spectrometry of CH2S and HCS.
  43. ChemInform Abstract: The Heats of Formation of Some C2H5O+ Isomers, Relevant Bond Energies in Ethanol and PA (Proton Affinity) of Acetaldehyde.
  44. Thermal Decomposition of NH 2 OH and Subsequent Reactions: Ab Initio Transition State Theory and Reflected Shock Tube Experiments
  45. Application of photoelectron spectroscopy to biologically active molecules and their constituent parts XI: Steroids
  46. Photoelectron spectroscopy of the heterocycles imidazole and methylimidazoles
  47. IS HO+2A DETECTABLE INTERSTELLAR MOLECULE?
  48. Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory
  49. Accurate ab initio computation of thermochemical data for C3Hx species
  50. High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview
  51. Benchmark atomization energy of ethane: Importance of accurate zero-point vibrational energies and diagonal Born–Oppenheimer corrections for a ‘simple’ organic molecule
  52. Kinetics of the Reaction of Methyl Radical with Hydroxyl Radical and Methanol Decomposition †
  53. Unimolecular thermal fragmentation ofortho-benzyne
  54. Portal-based Knowledge Environment for Collaborative Science
  55. W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions
  56. The Origin of Systematic Error in the Standard Enthalpies of Formation of Hydrocarbons Computed via Atomization Schemes
  57. Reflected Shock Tube Studies of High-Temperature Rate Constants for OH + NO 2 → HO 2 + NO and OH + HO 2 → H 2 O + O 2 †
  58. Active Thermochemical Tables:  Accurate Enthalpy of Formation of Hydroperoxyl Radical, HO 2 †
  59. Direct identification of propargyl radical in combustion flames by vacuum ultraviolet photoionization mass spectrometry
  60. IUPAC Critical Evaluation of Thermochemical Properties of Selected Radicals. Part 1.
  61. A Collaborative Informatics Infrastructure for Multi-Scale Science
  62. Pulsed field-ionization photoelectron-photoion coincidence study of the process N2+hν→N++N+e−: Bond dissociation energies of N2 and N2+
  63. Third millenium ideal gas and condensed phase thermochemical database for combustion (with update from active thermochemical tables).
  64. IUPAC Critical Evaluation of Thermochemical Properties of Selected Radicals. Part I
  65. Theoretical calculations on the reaction of ethylene with oxygen
  66. Active Thermochemical Tables: thermochemistry for the 21st century
  67. Introduction to Active Thermochemical Tables:  Several “Key” Enthalpies of Formation Revisited †
  68. A Framework for Building Scientific Knowledge Grids Applied to Thermochemical Tables
  69. Hartree–Fock and density functional complete basis-set (CBS) predicted nuclear shielding anisotropy and shielding tensor components
  70. Toward Hartree−Fock- and Density Functional Complete Basis-Set-Predicted NMR Parameters
  71. Theoretical investigation of the transition states leading to HCI elimination in 2-chloropropene
  72. On the Enthalpy of Formation of Hydroxyl Radical and Gas-Phase Bond Dissociation Energies of Water and Hydroxyl
  73. A Grid Service-Based Active Thermochemical Table Framework
  74. ChemInform Abstract: Evidence for a Lower Enthalpy of Formation of Hydroxyl Radical and a Lower Gas‐Phase Bond Dissociation Energy of Water.
  75. Evidence for a Lower Enthalpy of Formation of Hydroxyl Radical and a Lower Gas-Phase Bond Dissociation Energy of Water
  76. Ionization Energy of Methylene Revisited:  Improved Values for the Enthalpy of Formation of CH 2 and the Bond Dissociation Energy of CH 3 via Simultaneous Solution of the Local Thermochemical Network
  77. Characterization of nitrogen-containing radical products from the photodissociation of trimethylamine using photoionization detection
  78. Photoionization of HOCO revisited: a new upper limit to the adiabatic ionization energy and lower limit to the enthalpy of formation
  79. Ionization Energy of Methylene Revisited:  Improved Values for the Enthalpy of Formation of CH 2 and the Bond Dissociation Energy of CH 3 via Simultaneous Solution of the Local Thermochemical Network
  80. Chemical Dynamics at the Advanced Light Source
  81. Simultaneous Adjustment of Experimentally Based Enthalpies of Formation of CF 3 X, X = nil, H, Cl, Br, I, CF 3 , CN, and a Probe of G3 Theory
  82. A photoionization study of the hydroperoxyl radical, HO2, and hydrogen peroxide, H2O2,
  83. Direct observation of the ionization threshold of triplet methylene by photoionization mass spectrometry
  84. Evidence of rotational autoionization in the threshold region of the photoionization spectrum of CH3
  85. A photoionization study of trifluoromethanol, CF3OH, trifluoromethyl hypofluorite, CF3OF, and trifluoromethyl hypochlorite, CF3OCl
  86. On the heats of formation of trifluoromethyl radical CF3and its cation CF3+
  87. On the heat of formation of carbonyl fluoride, CF2O
  88. Experimental determination of the HO-Br bond energy and its relevance to the stratospheric and tropospheric ozone cycles
  89. Photoionization of atomic bismuth
  90. The heats of formation of some C2H5O+ isomers, relevant bond energies in ethanol and PA(CH3CHO)
  91. Threshold photoelectron spectrum of HOBr
  92. The H–NCS bond energy, ΔH○f (HNCS), ΔH○f (NCS), and IP(NCS) from photoionization mass spectrometric studies of HNCS, NCS, and (NCS)2
  93. Experimental determination of ΔH0f(HOBr) and ionization potentials (HOBr): Implications for corresponding properties of HOI
  94. The H–NCO bond energy and ΔH0f (NCO) from photoionization mass spectrometric studies of HNCO and NCO
  95. Photoionization studies of organosulfur transient species
  96. Photoionization of Group V trimers and tetramers
  97. Photoionization mass spectrometric studies of Sb2 and Bi2
  98. Heat of formation of hydroxymethyl and methanol D0(H-CH2OH)
  99. Determination of consecutive bond energies by photoionization of SbHn (n=1–3)
  100. Photoionization mass spectrometry of CH2S and HCS
  101. Three laws for D0 (BiF)
  102. Photoionization mass spectrometric studies of the isomeric transient species CH2SH and CH3S
  103. Photoionization of As2and As4: Implications for group V clusters
  104. Vacuum ultraviolet photoionization mass spectrometric study of C60
  105. Photoionization mass spectrometric study of CH3OF
  106. Photoionization mass spectrometric study of N2H2and N2H3: N–H, N=N bond energies and proton affinity of N2
  107. Photoionization mass spectrometric studies of the isomeric transient species CD2OH and CD3O
  108. Some recent developments in the chemistry of hypofluorites
  109. Photoionization mass spectrometric study of Si2H6
  110. Photoionization mass spectrometric studies of the transient species Si2Hn (n=2–5)
  111. PHOTOIONIZATION MASS SPECTROMETRIC STUDIES OF FREE RADICALS
  112. Photoion‐pair formation and photoelectron‐induced dissociative attachment in C2H2:D0(HCC–H)
  113. Photoionization of HBr and DBr near threshold
  114. Electric field effects in the photoionization of N2near threshold
  115. Erratum: Photoionization studies of GeHn (n=2–4) [J. Chem. Phys. 92, 1865 (1990)]
  116. ChemInform Abstract: Molecular Structure and Thermal Stability of B2H4 and B2H+ 4 Species.
  117. Photoionization studies of GeHn (n=2–4)
  118. ChemInform Abstract: Structure and Bonding in the B2H5 Radical and Cation.
  119. Mechanisms of photodissociative ionization of HCOOH: The heat of formation of COOH+
  120. Bonding and structure in the hydrides of groups III-VI deduced from photoionization studies
  121. Autoionization in atomic chlorine: Comparison of theories and experiment
  122. A photoionization study of the COOH species
  123. The ethyl radical: Photoionization and theoretical studies
  124. Photoelectron spectra, electronic structure and long-range electronic interaction in some steroids
  125. Electrochemical separation of the inner monolayer in methylene blue/leucomethylene blue conductive films induced by a sulphur-modified gold surface
  126. Photoion-pair formation in Cl2
  127. A photoionization study of the vinyl radical
  128. Photochemical formation and transport of ozone in Athens, Greece
  129. The Structure of Small Molecules and Ions as Determined by Photoionization Mass Spectrometry
  130. Superstructural ordering in low-temperature phase of superionic Cu2Se
  131. Photoionization mass spectrometric studies of SiHn (n=1–4)
  132. The ionization potentials of CH4 and CD4
  133. On the empirical correlation schemes for ionization energies in ring compounds
  134. Fourier transform photoelectron spectroscopy: The correlation function and the harmonic oscillator approximation
  135. Photoionisation of atomic sulphur
  136. Photoionisation of atomic selenium
  137. ChemInform Abstract: Generalized Approach to the Structure Count
  138. On the generalized approach to the structure count
  139. Photoelectron spectra of Ga20, In20 and Tl20
  140. Substitution Effects on Electronic Structure of Thiophene
  141. ChemInform Abstract: PHOTOELECTRON SPECTRUM AND STRUCTURE OF BORON OXIDE (B2O2)
  142. Photoionisation of atomic bromine
  143. Photoionisation of atomic fluorine
  144. ChemInform Abstract: PHOTOELECTRON SPECTRA OF THE LANTHANIDE TRIHALIDES AND THEIR INTERPRETATION
  145. Application of photoelectron spectroscopy to biologically active molecules and their constituent parts. IX. 1,4-Benzodiazepin-2-ones
  146. Photoionization of Atomic Chlorine
  147. Photoelectron spectra of and ab initio calculations on chlorobenzenes. 3. Hexachlorobenzene
  148. Photoelectron spectra of and ab initio calculations on chlorobenzenes. 2. Trichlorobenzenes, tetrachlorobenzenes, and pentachlorobenzene
  149. Photoelectron spectra of and ab initio calculations on chlorobenzenes. 1. Chlorobenzene and dichlorobenzenes
  150. Application of photoelectron spectroscopy to biologically active molecules and their constituent parts. 6. Opiate narcotics
  151. ChemInform Abstract: PHOTOELECTRON SPECTROSCOPY OF SUBSTITUTED N-BENZYLIDENEANILINES
  152. Photoelectron Spectroscopy of Heterocycles. Fluorene Analogues
  153. Photoelectron Spectroscopy of Substituted N-Benzylideneanilines
  154. ChemInform Abstract: PHOTOELECTRON SPECTROSCOPY OF HETEROCYCLES. INDENE ANALOGS
  155. Photoelectron Spectroscopy of Heterocycles. Indene Analogs
  156. Graph theory and molecular orbitals. XII. Acyclic polyenes
  157. A collaborative informatics infrastructure for multi-scale science