The reaction of methyl peroxy and hydroxyl radicals as a major source of atmospheric methanol
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October 2016 |
Exploring mechanisms of a tropospheric archetype: CH3O2 + NO
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December 2015 |
Relatively Selective Production of the Simplest Criegee Intermediate in a CH 4 /O 2 Electric Discharge: Kinetic Analysis of a Plausible Mechanism
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November 2014 |
Photodissociation dynamics of the simplest alkyl peroxy radicals, CH 3 OO and C 2 H 5 OO, at 248 nm
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January 2018 |
Organic peroxy radicals: Kinetics, spectroscopy and tropospheric chemistry
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July 1992 |
HEAT: High accuracy extrapolated ab initio thermochemistry
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December 2004 |
High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview
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March 2008 |
W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions
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October 2006 |
Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
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January 2012 |
Uncertainty quantification in thermochemistry, benchmarking electronic structure computations, and Active Thermochemical Tables
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January 2014 |
Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree–Fock case
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October 2008 |
Towards highly accurate ab initio thermochemistry of larger systems: Benzene
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July 2011 |
W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods
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July 2017 |
Moderate-Cost Ab Initio Thermochemistry with Chemical Accuracy
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August 2017 |
W3X: A Cost-Effective Post-CCSD(T) Composite Procedure
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October 2013 |
Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species
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August 2017 |
W2X and W3X-L: Cost-Effective Approximations to W2 and W4 with kJ mol –1 Accuracy
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April 2015 |
High-accuracy extrapolated ab initio thermochemistry. IV. A modified recipe for computational efficiency
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June 2019 |
Explicitly correlated W n theory: W1-F12 and W2-F12
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March 2012 |
Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?
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June 2016 |
Introduction to Active Thermochemical Tables: Several “Key” Enthalpies of Formation Revisited †
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November 2004 |
Active Thermochemical Tables: thermochemistry for the 21st century
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January 2005 |
Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar
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journal
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February 2008 |
Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B–Ne and Al–Ar
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journal
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February 2010 |
The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations
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journal
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December 2014 |
A simple and efficient CCSD(T)-F12 approximation
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journal
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December 2007 |
General orbital invariant MP2-F12 theory
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journal
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April 2007 |
Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon
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journal
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September 1995 |
Approximate treatment of higher excitations in coupled-cluster theory
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journal
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December 2005 |
Efficient calculation of potential energy surfaces for the generation of vibrational wave functions
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journal
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November 2004 |
Accurate calculation of anharmonic vibrational frequencies of medium sized molecules using local coupled cluster methods
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journal
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April 2007 |
Semi-quartic force fields retrieved from multi-mode expansions: Accuracy, scaling behavior, and approximations
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journal
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April 2015 |
The diagonal Born–Oppenheimer correction beyond the Hartree–Fock approximation
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journal
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March 2003 |
Anharmonic zero point vibrational energies: Tipping the scales in accurate thermochemistry calculations?
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journal
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January 2013 |
Anharmonic vibrational properties by a fully automated second-order perturbative approach
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January 2005 |
Basis-set convergence of correlated calculations on water
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June 1997 |
On one-electron basis set extrapolation of atomic and molecular correlation energies
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journal
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October 2012 |
Ab initio total atomization energies of small molecules — towards the basis set limit
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journal
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September 1996 |
Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets
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journal
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January 2009 |
Enthalpy of Formation of N 2 H 4 (Hydrazine) Revisited
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journal
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August 2017 |
Estimating the intrinsic limit of the Feller-Peterson-Dixon composite approach when applied to adiabatic ionization potentials in atoms and small molecules
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journal
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July 2017 |
Benchmark atomization energy of ethane: Importance of accurate zero-point vibrational energies and diagonal Born–Oppenheimer corrections for a ‘simple’ organic molecule
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June 2007 |
Kinetics of the Reaction of CH 3 O 2 Radicals with OH Studied over the 292–526 K Temperature Range
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July 2016 |
Quantum mechanical studies of the CH 3 O 2 + HO 2 reaction
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journal
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October 2016 |
The Reaction between CH 3 O 2 and OH Radicals: Product Yields and Atmospheric Implications
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journal
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February 2017 |
Reaction between CH 3 O 2 and BrO Radicals: A New Source of Upper Troposphere Lower Stratosphere Hydroxyl Radicals
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journal
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November 2014 |
Radical Thermometers, Thermochemistry, and Photoelectron Spectra: A Photoelectron Photoion Coincidence Spectroscopy Study of the Methyl Peroxy Radical
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journal
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January 2018 |
Energy-Resolved Photoionization of Alkylperoxy Radicals and the Stability of Their Cations
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journal
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October 2006 |
Reaction Mechanisms on Multiwell Potential Energy Surfaces in Combustion (and Atmospheric) Chemistry
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journal
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May 2017 |
Database of Small Molecule Thermochemistry for Combustion
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journal
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August 2012 |
Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry
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journal
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February 2015 |
Kinetics of polyatomic free radicals produced by laser photolysis. 5. Study of the equilibrium methyl + oxygen .dblarw. CH3O2 between 421 and 538.degree.
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journal
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September 1985 |
Thermochemistry of the R−O 2 Bond in Alkyl and Chloroalkyl Peroxy Radicals
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journal
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March 1998 |
Experimental determination of the equilibrium constant of the reaction CH3 + O2 ? CH3O2 during the gas-phase oxidation of methane
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November 1982 |
A neutralization-reionization mass spectrometric study of alkyl hydroperoxide cation radicals and four distinguishable [C,H3,O2]+ isomers
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April 1996 |
The atmospheric oxidation of CH 3 OOH by the OH radical: the effect of water vapor
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January 2017 |
Accurate Anharmonic Zero-Point Energies for Some Combustion-Related Species from Diffusion Monte Carlo
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May 2017 |
Atmospheric hydroperoxides measured over a rural site in central Japan during spring: helicopter-borne measurements
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August 2017 |
Methyl hydroperoxide (CH3OOH) in urban, suburban and rural atmosphere: ambient concentration, budget, and contribution to the atmospheric oxidizing capacity
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journal
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January 2012 |
Thermochemical Properties (Δ f H °(298 K), S °(298 K), C p ( T )) and Bond Dissociation Energies for C1–C4 Normal Hydroperoxides and Peroxy Radicals
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journal
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April 2016 |
Enthalpies of Formation and Bond Dissociation Energies of Lower Alkyl Hydroperoxides and Related Hydroperoxy and Alkoxy Radicals
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journal
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June 2008 |
Unimolecular dissociation and thermochemistry of CH3OOH
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journal
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June 2005 |
Characterization and Activity of CH3OOH and CH3CH2OOH Study on a Photoelectron Spectroscopy
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journal
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August 2005 |
Critical evaluation of the potential energy surface of the CH 3 + HO 2 reaction system
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journal
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February 2015 |
Validation of a Database of Formation Enthalpies and of Mid-Level Model Chemistries
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journal
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September 2016 |
Negative-Ion Photoelectron Spectroscopy, Gas-Phase Acidity, and Thermochemistry of the Peroxyl Radicals CH 3 OO and CH 3 CH 2 OO
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journal
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October 2001 |
Fundamental vibrational frequencies and spectroscopic constants for the methylperoxyl radical, CH 3 O 2 , and related isotopologues 13 CH 3 OO, CH 3 18 O 18 O, and CD 3 OO
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journal
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April 2012 |
Infrared absorption of gaseous CH3OO detected with a step-scan Fourier-transform spectrometer
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December 2007 |
A Fourier transform infrared study of the kinetics and mechanism for the reaction hydroxyl + methyl hydroperoxide
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June 1983 |
Note on heats of formation of ethyl and propyl peroxides
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January 1940 |