All Stories

  1. Reducing the Cost of CCSD Basis Set Extrapolation in Ab Initio Computational Thermochemistry
  2. Theoretically Informed Kinetics (ThInK): Establishing a modern C0-C3 mechanism for combustion modeling
  3. Discrepancies between Theory and Experiment in Determining the Ionization Energy of NF3
  4. Active Thermochemical Tables: Should the enthalpy of formation of gas phase boron atom be revised?
  5. Accurate and reliable thermochemistry by data analysis of complex thermochemical networks using Active Thermochemical Tables: the case of glycine thermochemistry
  6. Dynamics of HCN, HNC, and HNCO Formation in the 193 nm Photodissociation of Formamide
  7. Importance sampling within configuration space integration for adsorbate thermophysical properties: a case study for CH3/Ni(111)
  8. Methanediol from cloud-processed formaldehyde is only a minor source of atmospheric formic acid
  9. Active Thermochemical Tables: Enthalpies of Formation of Bromo- and Iodo-Methanes, Ethenes and Ethynes
  10. Refining the thermochemical properties of CF, SiF, and their cations by combining photoelectron spectroscopy, quantum chemical calculations, and the Active Thermochemical Tables approach
  11. Sub 20 cm−1 computational prediction of the CH bond energy – a case of systematic error in computational thermochemistry
  12. Configuration Space Integration for Adsorbate Partition Functions: The Effect of Anharmonicity on the Thermophysical Properties of CO–Pt(111) and CH3OH–Cu(111)
  13. Ring-Opening Dynamics of the Cyclopropyl Radical and Cation: the Transition State Nature of the Cyclopropyl Cation
  14. Mechanism, thermochemistry, and kinetics of the reversible reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5
  15. Elaborated thermochemical treatment of HF, CO, N2, and H2O: Insight into HEAT and its extensions
  16. Reactions of NO3 with aromatic aldehydes: gas-phase kinetics and insights into the mechanism of the reaction
  17. Adsorbate Partition Functions via Phase Space Integration: Quantifying the Effect of Translational Anharmonicity on Thermodynamic Properties
  18. Active Thermochemical Tables: the thermophysical and thermochemical properties of methyl, CH 3 , and methylene, CH 2 , corrected for nonrigid rotor and anharmonic oscillator effects
  19. Reactions of NO3 with Aromatic Aldehydes: Gas Phase Kinetics and Insights into the Mechanism of the Reaction
  20. Supplementary material to "Reactions of NO3 with Aromatic Aldehydes: Gas Phase Kinetics and Insights into the Mechanism of the Reaction"
  21. Substitution Reactions in the Pyrolysis of Acetone Revealed through a Modeling, Experiment, Theory Paradigm
  22. High-accuracy extrapolated ab initio thermochemistry. IV. A modified recipe for computational efficiency
  23. An Automated Thermochemistry Protocol Based on Explicitly Correlated Coupled-Cluster Theory: The Methyl and Ethyl Peroxy Families
  24. Active Thermochemical Tables: The Partition Function of Hydroxymethyl (CH2OH) Revisited
  25. Enthalpy of Formation of C2H2O4 (Oxalic Acid) from High-Level Calculations and the Active Thermochemical Tables Approach
  26. A master equation simulation for the•OH + CH3OH reaction
  27. Modeling nitrogen chemistry in combustion
  28. Unimolecular Reaction of Methyl Isocyanide to Acetonitrile: A High-Level Theoretical Study
  29. Time-Resolved Kinetic Chirped-Pulse Rotational Spectroscopy in a Room-Temperature Flow Reactor
  30. Post-transition state dynamics and product energy partitioning following thermal excitation of the F⋯HCH2CN transition state: Disagreement with experiment
  31. Active Thermochemical Tables: The Adiabatic Ionization Energy of Hydrogen Peroxide
  32. Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species
  33. Enthalpy of Formation of N2H4 (Hydrazine) Revisited
  34. Thermal Decomposition of Potential Ester Biofuels Part I: Methyl Acetate and Methyl Butanoate
  35. An Experimental and Theoretical Study of the Thermal Decomposition of C4H6 Isomers
  36. Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules
  37. 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...
  38. Standard Electrode Potentials Involving Radicals in Aqueous Solution: Inorganic Radicals (IUPAC Technical Report)
  39. Erratum to: Improved accuracy benchmarks of small molecules using correlation consistent basis sets
  40. Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry
  41. High-temperature chemistry of HCl and Cl 2
  42. Standard electrode potentials involving radicals in aqueous solution: inorganic radicals (IUPAC Technical Report)
  43. Electronic States of the Quasilinear Molecule Propargylene (HCCCH) from Negative Ion Photoelectron Spectroscopy
  44. Uncertainty quantification in thermochemistry, benchmarking electronic structure computations, and Active Thermochemical Tables
  45. Improved accuracy benchmarks of small molecules using correlation consistent basis sets
  46. Active Thermochemical Tables: dissociation energies of several homonuclear first-row diatomics and related thermochemical values
  47. Active Thermochemical Tables: dissociation energies of several homonuclear first-row diatomics and related thermochemical values
  48. Improved accuracy benchmarks of small molecules using correlation consistent basis sets
  49. Active Thermochemical Tables: Water and Water Dimer
  50. Prompt NO formation in flames: The influence of NCN thermochemistry
  51. Near-threshold shape resonance in the photoionization of 2-butyne
  52. Inhibition of hydrogen oxidation by HBr and Br2
  53. High‐temperature rate constants for H/D + C2H6 and C3H8
  54. Shock Tube and Theoretical Studies on the Thermal Decomposition of Propane: Evidence for a Roaming Radical Channel
  55. 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
  56. Rate Constants for the Thermal Decomposition of Ethanol and Its Bimolecular Reactions with OH and D: Reflected Shock Tube and Theoretical Studies
  57. ChemInform Abstract: Photoion-Pair Formation and Photoelectron-Induced Dissociative Attachment in C2H2: D0(HCC-H)
  58. ChemInform Abstract: Photoionization Mass Spectrometric Study of CH3OF.
  59. ChemInform Abstract: Photoionization Mass Spectrometric Studies of the Isomeric Transient Species CD2OH and CD3O.
  60. ChemInform Abstract: Photoionization Mass Spectrometric Study of Si2H6.
  61. ChemInform Abstract: Photoionization Mass Spectrometric Studies of the Transient Species Si2Hn (n = 2-5).
  62. ChemInform Abstract: Photoionization Mass Spectrometric Study of N2H2 and N2H3: N-H, N=N Bond Energies and Proton Affinity of N2.
  63. ChemInform Abstract: Photoionization Mass Spectrometry of CH2S and HCS.
  64. ChemInform Abstract: The Heats of Formation of Some C2H5O+ Isomers, Relevant Bond Energies in Ethanol and PA (Proton Affinity) of Acetaldehyde.
  65. Thermal Decomposition of NH 2 OH and Subsequent Reactions: Ab Initio Transition State Theory and Reflected Shock Tube Experiments
  66. Application of photoelectron spectroscopy to biologically active molecules and their constituent parts XI: Steroids
  67. Photoelectron spectroscopy of the heterocycles imidazole and methylimidazoles
  68. IS HO+2A DETECTABLE INTERSTELLAR MOLECULE?
  69. Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory
  70. Accurate ab initio computation of thermochemical data for C3Hx species
  71. High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview
  72. Benchmark atomization energy of ethane: Importance of accurate zero-point vibrational energies and diagonal Born–Oppenheimer corrections for a ‘simple’ organic molecule
  73. Kinetics of the Reaction of Methyl Radical with Hydroxyl Radical and Methanol Decomposition †
  74. Unimolecular thermal fragmentation ofortho-benzyne
  75. Portal-based Knowledge Environment for Collaborative Science
  76. W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions
  77. The Origin of Systematic Error in the Standard Enthalpies of Formation of Hydrocarbons Computed via Atomization Schemes
  78. 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 †
  79. Active Thermochemical Tables:  Accurate Enthalpy of Formation of Hydroperoxyl Radical, HO 2 †
  80. Direct identification of propargyl radical in combustion flames by vacuum ultraviolet photoionization mass spectrometry
  81. IUPAC Critical Evaluation of Thermochemical Properties of Selected Radicals. Part 1.
  82. A Collaborative Informatics Infrastructure for Multi-Scale Science
  83. Pulsed field-ionization photoelectron-photoion coincidence study of the process N2+hν→N++N+e−: Bond dissociation energies of N2 and N2+
  84. Third millenium ideal gas and condensed phase thermochemical database for combustion (with update from active thermochemical tables).
  85. IUPAC Critical Evaluation of Thermochemical Properties of Selected Radicals. Part I
  86. Theoretical calculations on the reaction of ethylene with oxygen
  87. Active Thermochemical Tables: thermochemistry for the 21st century
  88. Introduction to Active Thermochemical Tables:  Several “Key” Enthalpies of Formation Revisited †
  89. A Framework for Building Scientific Knowledge Grids Applied to Thermochemical Tables
  90. Hartree–Fock and density functional complete basis-set (CBS) predicted nuclear shielding anisotropy and shielding tensor components
  91. Toward Hartree−Fock- and Density Functional Complete Basis-Set-Predicted NMR Parameters
  92. Theoretical investigation of the transition states leading to HCI elimination in 2-chloropropene
  93. On the Enthalpy of Formation of Hydroxyl Radical and Gas-Phase Bond Dissociation Energies of Water and Hydroxyl
  94. A Grid Service-Based Active Thermochemical Table Framework
  95. ChemInform Abstract: Evidence for a Lower Enthalpy of Formation of Hydroxyl Radical and a Lower Gas‐Phase Bond Dissociation Energy of Water.
  96. Evidence for a Lower Enthalpy of Formation of Hydroxyl Radical and a Lower Gas-Phase Bond Dissociation Energy of Water
  97. 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
  98. Characterization of nitrogen-containing radical products from the photodissociation of trimethylamine using photoionization detection
  99. Photoionization of HOCO revisited: a new upper limit to the adiabatic ionization energy and lower limit to the enthalpy of formation
  100. 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
  101. Chemical Dynamics at the Advanced Light Source
  102. 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
  103. A photoionization study of the hydroperoxyl radical, HO2, and hydrogen peroxide, H2O2,
  104. Direct observation of the ionization threshold of triplet methylene by photoionization mass spectrometry
  105. Evidence of rotational autoionization in the threshold region of the photoionization spectrum of CH3
  106. A photoionization study of trifluoromethanol, CF3OH, trifluoromethyl hypofluorite, CF3OF, and trifluoromethyl hypochlorite, CF3OCl
  107. On the heats of formation of trifluoromethyl radical CF3and its cation CF3+
  108. On the heat of formation of carbonyl fluoride, CF2O
  109. Experimental determination of the HO-Br bond energy and its relevance to the stratospheric and tropospheric ozone cycles
  110. Photoionization of atomic bismuth
  111. The heats of formation of some C2H5O+ isomers, relevant bond energies in ethanol and PA(CH3CHO)
  112. Threshold photoelectron spectrum of HOBr
  113. 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
  114. Experimental determination of ΔH0f(HOBr) and ionization potentials (HOBr): Implications for corresponding properties of HOI
  115. The H–NCO bond energy and ΔH0f (NCO) from photoionization mass spectrometric studies of HNCO and NCO
  116. Photoionization studies of organosulfur transient species
  117. Photoionization of Group V trimers and tetramers
  118. Photoionization mass spectrometric studies of Sb2 and Bi2
  119. Heat of formation of hydroxymethyl and methanol D0(H-CH2OH)
  120. Determination of consecutive bond energies by photoionization of SbHn (n=1–3)
  121. Photoionization mass spectrometry of CH2S and HCS
  122. Three laws for D0 (BiF)
  123. Photoionization mass spectrometric studies of the isomeric transient species CH2SH and CH3S
  124. Photoionization of As2and As4: Implications for group V clusters
  125. Vacuum ultraviolet photoionization mass spectrometric study of C60
  126. Photoionization mass spectrometric study of CH3OF
  127. Photoionization mass spectrometric study of N2H2and N2H3: N–H, N=N bond energies and proton affinity of N2
  128. Photoionization mass spectrometric studies of the isomeric transient species CD2OH and CD3O
  129. Some recent developments in the chemistry of hypofluorites
  130. Photoionization mass spectrometric study of Si2H6
  131. Photoionization mass spectrometric studies of the transient species Si2Hn (n=2–5)
  132. PHOTOIONIZATION MASS SPECTROMETRIC STUDIES OF FREE RADICALS
  133. Photoion‐pair formation and photoelectron‐induced dissociative attachment in C2H2:D0(HCC–H)
  134. Photoionization of HBr and DBr near threshold
  135. Electric field effects in the photoionization of N2near threshold
  136. Erratum: Photoionization studies of GeHn (n=2–4) [J. Chem. Phys. 92, 1865 (1990)]
  137. ChemInform Abstract: Molecular Structure and Thermal Stability of B2H4 and B2H+ 4 Species.
  138. Photoionization studies of GeHn (n=2–4)
  139. ChemInform Abstract: Structure and Bonding in the B2H5 Radical and Cation.
  140. Mechanisms of photodissociative ionization of HCOOH: The heat of formation of COOH+
  141. Bonding and structure in the hydrides of groups III-VI deduced from photoionization studies
  142. Autoionization in atomic chlorine: Comparison of theories and experiment
  143. A photoionization study of the COOH species
  144. The ethyl radical: Photoionization and theoretical studies
  145. Photoelectron spectra, electronic structure and long-range electronic interaction in some steroids
  146. Electrochemical separation of the inner monolayer in methylene blue/leucomethylene blue conductive films induced by a sulphur-modified gold surface
  147. Photoion-pair formation in Cl2
  148. A photoionization study of the vinyl radical
  149. Photochemical formation and transport of ozone in Athens, Greece
  150. The Structure of Small Molecules and Ions as Determined by Photoionization Mass Spectrometry
  151. Superstructural ordering in low-temperature phase of superionic Cu2Se
  152. Photoionization mass spectrometric studies of SiHn (n=1–4)
  153. The ionization potentials of CH4 and CD4
  154. On the empirical correlation schemes for ionization energies in ring compounds
  155. Fourier transform photoelectron spectroscopy: The correlation function and the harmonic oscillator approximation
  156. Photoionisation of atomic sulphur
  157. Photoionisation of atomic selenium
  158. ChemInform Abstract: Generalized Approach to the Structure Count
  159. On the generalized approach to the structure count
  160. Photoelectron spectra of Ga20, In20 and Tl20
  161. Substitution Effects on Electronic Structure of Thiophene
  162. ChemInform Abstract: PHOTOELECTRON SPECTRUM AND STRUCTURE OF BORON OXIDE (B2O2)
  163. Photoionisation of atomic bromine
  164. Photoionisation of atomic fluorine
  165. ChemInform Abstract: PHOTOELECTRON SPECTRA OF THE LANTHANIDE TRIHALIDES AND THEIR INTERPRETATION
  166. Application of photoelectron spectroscopy to biologically active molecules and their constituent parts. IX. 1,4-Benzodiazepin-2-ones
  167. Photoionization of Atomic Chlorine
  168. Photoelectron spectra of and ab initio calculations on chlorobenzenes. 3. Hexachlorobenzene
  169. Photoelectron spectra of and ab initio calculations on chlorobenzenes. 2. Trichlorobenzenes, tetrachlorobenzenes, and pentachlorobenzene
  170. Photoelectron spectra of and ab initio calculations on chlorobenzenes. 1. Chlorobenzene and dichlorobenzenes
  171. Application of photoelectron spectroscopy to biologically active molecules and their constituent parts. 6. Opiate narcotics
  172. ChemInform Abstract: PHOTOELECTRON SPECTROSCOPY OF SUBSTITUTED N-BENZYLIDENEANILINES
  173. Photoelectron Spectroscopy of Heterocycles. Fluorene Analogues
  174. Photoelectron Spectroscopy of Substituted N-Benzylideneanilines
  175. ChemInform Abstract: PHOTOELECTRON SPECTROSCOPY OF HETEROCYCLES. INDENE ANALOGS
  176. Photoelectron Spectroscopy of Heterocycles. Indene Analogs
  177. Graph theory and molecular orbitals. XII. Acyclic polyenes
  178. A collaborative informatics infrastructure for multi-scale science