1,3-Cycloaddition of Ozone to Ethylene, Benzene, and Phenol: A Comparative ab Initio Study
|
journal
|
September 2003 |
OH and HO 2 concentrations, sources, and loss rates during the Southern Oxidants Study in Nashville, Tennessee, summer 1999
|
journal
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January 2003 |
Critical Properties and Vapor Pressures of Some Ethers and Heterocyclic Compounds.
|
journal
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January 1956 |
Energy disposal in unimolecular elimination reactions
|
journal
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November 1980 |
Absolute Ultraviolet Absorption Spectrum of a Criegee Intermediate CH 2 OO
|
journal
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November 2013 |
A classical trajectory study of the F+C 2 H 4 →C 2 H 4 F→H+C 2 H 3 F reaction dynamics
|
journal
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September 1981 |
Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species
|
journal
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August 2017 |
Analytic CCSD(T) second derivatives
|
journal
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September 1997 |
Evaluated Kinetic and Photochemical Data for Atmospheric Chemistry: Supplement III. IUPAC Subcommittee on Gas Kinetic Data Evaluation for Atmospheric Chemistry
|
journal
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April 1989 |
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
|
journal
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August 1980 |
A FT IR study of a transitory product in the gas-phase ozone-ethylene reaction
|
journal
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April 1981 |
Ultraviolet Spectrum and Photochemistry of the Simplest Criegee Intermediate CH 2 OO
|
journal
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December 2012 |
Stabilization of the Simplest Criegee Intermediate from the Reaction between Ozone and Ethylene: A High-Level Quantum Chemical and Kinetic Analysis of Ozonolysis
|
journal
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May 2015 |
Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone
|
journal
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May 2009 |
Lennard–Jones parameters for combustion and chemical kinetics modeling from full-dimensional intermolecular potentials
|
journal
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January 2014 |
Deep tunneling in the unimolecular decay of CH 3 CHOO Criegee intermediates to OH radical products
|
journal
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December 2016 |
Kinetic and Theoretical Investigation of the Gas-Phase Ozonolysis of Isoprene: Carbonyl Oxides as an Important Source for OH Radicals in the Atmosphere
|
journal
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August 1997 |
Gas-phase oxidation of sulfur dioxide in the ozone-olefin reactions
|
journal
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September 1984 |
Zero-Point Energy Constraint for Unimolecular Dissociation Reactions. Giving Trajectories Multiple Chances To Dissociate Correctly
|
journal
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January 2016 |
Kinetics of elementary reactions in low-temperature autoignition chemistry
|
journal
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August 2011 |
Rate Constants for the Reaction of Ozone with Olefins In the Gas Phase
|
journal
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November 1974 |
High reactivity of hexafluoro acetone toward criegee intermediates in the gas‐phase ozonolysis of simple alkenes
|
journal
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January 1999 |
Do highly excited reactive polyatomic molecules behave ergodically?
|
journal
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May 1979 |
MRCISD Studies of the Dissociation of Vinylhydroperoxide, CH 2 CHOOH: There Is a Saddle Point
|
journal
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May 2012 |
Ab initio direct dynamics trajectory simulation of C2H5F→C2H4+HF product energy partitioning
|
journal
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November 2004 |
The diagonal correction to the Born–Oppenheimer approximation: Its effect on the singlet–triplet splitting of CH 2 and other molecular effects
|
journal
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April 1986 |
Mechanism of the ozone-ethene reaction in dilute N2/O2 mixtures near 1-atm pressure
|
journal
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August 1981 |
Infrared spectrum of the simplest Criegee intermediate CH2OO at resolution 0.25 cm−1 and new assignments of bands 2ν9 and ν5
|
journal
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June 2015 |
High-accuracy extrapolated ab initio thermochemistry. II. Minor improvements to the protocol and a vital simplification
|
journal
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August 2006 |
Rate constants for the reactions of ozone with ethene and propene, from 235.0 to 362.0.deg.K
|
journal
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October 1974 |
Rate constants for the gas-phase reactions of O3 with selected organics at 296 K
|
journal
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January 1982 |
Multireference Nature of Chemistry: The Coupled-Cluster View
|
journal
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December 2011 |
Mechanism of OH formation from ozonolysis of isoprene: kinetics and product yields
|
journal
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May 2002 |
Kinetics of gas-phase reactions of ozone with some olefins
|
journal
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October 1973 |
Post-transition state dynamics for propene ozonolysis: Intramolecular and unimolecular dynamics of molozonide
|
journal
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July 2006 |
Collisional deactivation of vibrationally highly excited polyatomic molecules. II. Direct observations for excited toluene
|
journal
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June 1983 |
The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory
|
journal
|
March 2014 |
Reactions of ozone with olefins: Ethylene, allene, 1,3-butadiene, andtrans- 1,3-pentadiene
|
journal
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October 1984 |
Active Thermochemical Tables: thermochemistry for the 21st century
|
journal
|
January 2005 |
Arrhenius constants for the reactions of ozone with ethylene and acetylene
|
journal
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March 1969 |
Force constants for polar substances: Their prediction from critical properties
|
journal
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March 1964 |
Decomposition modes of dioxirane, methyldioxirane and dimethyldioxirane — a CCSD(T), MR-AQCC and DFT investigation
|
journal
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July 1998 |
Adventures in ozoneland: down the rabbit-hole
|
journal
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January 2011 |
Infrared Detection of Criegee Intermediates Formed during the Ozonolysis of β-Pinene and Their Reactivity towards Sulfur Dioxide
|
journal
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January 2014 |
Reformulation and Solution of the Master Equation for Multiple-Well Chemical Reactions
|
journal
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May 2013 |
Kinetics of a Criegee intermediate that would survive high humidity and may oxidize atmospheric SO 2
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journal
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August 2015 |
Theoretical Study of the Mechanism and Kinetics of Gas-Phase Ozone Additions to Ethene, Fluoroethene, and Chloroethene: A Multireference Approach
|
journal
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May 2002 |
Mechanisms for the ozonolysis of ethene and propene: Reliability of quantum chemical predictions
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journal
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January 2003 |
A new mechanism for gas phase ozone-olefin reactions
|
journal
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May 1973 |
Direct Measurements of Conformer-Dependent Reactivity of the Criegee Intermediate CH3CHOO
|
journal
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April 2013 |
Theoretical studies of atmospheric reaction mechanisms in the troposphere
|
journal
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January 2012 |
Monte carlo sampling of a microcanonical ensemble of classical harmonic oscillators
|
journal
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September 1980 |
Theoretical Investigation of the Low-Lying Electronic States of Dioxirane: Ring Opening to Dioxymethane and Dissociation into CO 2 and H 2
|
journal
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May 1998 |
Explicitly correlated multireference configuration interaction: MRCI-F12
|
journal
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January 2011 |
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
|
journal
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November 1994 |
The kinetics of the gas-phase reaction between ozone and alkenes
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journal
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January 1976 |
A FT IR spectroscopic study of the ozone-ethene reaction mechanism in oxygen-rich mixtures
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journal
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February 1980 |
Theoretical study of reaction mechanism for CH2CHX(X?H, F, Cl) with ozone
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journal
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January 2004 |
Reactions of Ozone with Unsaturated Organic Compounds
|
journal
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March 1992 |
On the relationship between unimolecular lifetime and relative translational energy distributions
|
journal
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November 1979 |
A method to constrain vibrational energy in quasiclassical trajectory calculations
|
journal
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September 1989 |
Quasiperiodic and Stochastic Behavior in Molecules
|
journal
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October 1981 |
The Simplest Criegee Intermediate (H 2 C═O–O): Isotopic Spectroscopy, Equilibrium Structure, and Possible Formation from Atmospheric Lightning
|
journal
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November 2013 |
The Ozonolysis of Ethylene: A Theoretical Study of the Gas-Phase Reaction Mechanism
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journal
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June 1999 |
Energetics, Kinetics, and Product Distributions of the Reactions of Ozone with Ethene and 2,3-Dimethyl-2-butene
|
journal
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December 1997 |
In pursuit of the ab initio limit for conformational energy prototypes
|
journal
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June 1998 |
Weakly Bound Free Radicals in Combustion: “Prompt” Dissociation of Formyl Radicals and Its Effect on Laminar Flame Speeds
|
journal
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December 2015 |
Post-transition state dynamics and product energy partitioning following thermal excitation of the F⋯HCH 2 CN transition state: Disagreement with experiment
|
journal
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October 2017 |
Mechanisms of Photochemical Air Pollution
|
journal
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January 1975 |
Evaluated kinetic and photochemical data for atmospheric chemistry: Volume II – gas phase reactions of organic species
|
journal
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January 2006 |
Quantum electrodynamical corrections to the fine structure of helium
|
journal
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January 1974 |
Mechanism of Ozonolysis
|
journal
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November 1975 |
Total radical yields from tropospheric ethene ozonolysis
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journal
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January 2011 |
Quantum Chemical and Master Equation Studies of the Methyl Vinyl Carbonyl Oxides Formed in Isoprene Ozonolysis
|
journal
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December 2005 |
Mechanism of HO x Formation in the Gas-Phase Ozone-Alkene Reaction. 2. Prompt versus Thermal Dissociation of Carbonyl Oxides to Form OH
|
journal
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May 2001 |
Non-adiabatic interactions in the symmetric ring opening process of dioxirane
|
journal
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April 1982 |
A CCSD (T) investigation of carbonyl oxide and dioxirane. Equilibrium geometries, dipole moments, infrared spectra, heats of formation and isomerization energies
|
journal
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July 1993 |
Effect of non-thermal product energy distributions on ketohydroperoxide decomposition kinetics
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journal
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January 2015 |
Analysis of the zero‐point energy problem in classical trajectory simulations
|
journal
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January 1996 |
Predictive a priori pressure-dependent kinetics
|
journal
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December 2014 |
Coupled-cluster methods including noniterative corrections for quadruple excitations
|
journal
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August 2005 |
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
|
journal
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September 2010 |
Direct Kinetic Measurements of Criegee Intermediate (CH2OO) Formed by Reaction of CH2I with O2
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journal
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January 2012 |
The gas-phase ozonolysis of unsaturated volatile organic compounds in the troposphere
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journal
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January 2008 |
Van der Waals complexes in 1,3-dipolar cycloaddition reactions: ozone-ethylene
|
journal
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March 1991 |
Thinking Out of the Black Box: Accurate Barrier Heights of 1,3-Dipolar Cycloadditions of Ozone with Acetylene and Ethylene
|
journal
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February 2008 |
A theoretical study of the geometry and electronic spectra of dioxirane, dioxymethane and its anion
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journal
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October 1994 |
Simplified CCSD(T)-F12 methods: Theory and benchmarks
|
journal
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February 2009 |
Unified statistical model for ’’complex’’ and ’’direct’’ reaction mechanisms
|
journal
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September 1976 |
Density‐functional thermochemistry. III. The role of exact exchange
|
journal
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April 1993 |
Research frontiers in the chemistry of Criegee intermediates and tropospheric ozonolysis
|
journal
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January 2014 |
The Ethene−Ozone Reaction in the Gas Phase
|
journal
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August 1998 |
Trajectory binning scheme and non-active treatment of zero-point energy leakage in quasi-classical dynamics
|
journal
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May 2007 |
Towards a quantitative understanding of the role of non-Boltzmann reactant distributions in low temperature oxidation
|
journal
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January 2015 |
Perspective: Spectroscopy and kinetics of small gaseous Criegee intermediates
|
journal
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July 2015 |
Direct Dynamics Simulation of the Lifetime of Trimethylene
|
journal
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January 1996 |
The Reaction of CH 2 (X 3 B 1 ) with O 2 (X 3 ): A Theoretical CASSCF/CASPT2 Investigation
|
journal
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March 2002 |
Use of a single trajectory to study product energy partitioning in unimolecular dissociation: Mass effects for halogenated alkanes
|
journal
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February 2006 |
“Third-Body” collision efficiencies for combustion modeling: Hydrocarbons in atomic and diatomic baths
|
journal
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January 2015 |
Infrared Absorption Spectrum of the Simplest Criegee Intermediate CH2OO
|
journal
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April 2013 |
Mechanisms of gas-phase and liquid-phase ozonolysis
|
journal
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November 1978 |
Communication: Determination of the molecular structure of the simplest Criegee intermediate CH 2 OO
|
journal
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September 2013 |
Decomposition pathways of the excited Criegee intermediates in the ozonolysis of simple alkenes
|
journal
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January 1991 |
Atmospheric Degradation of Volatile Organic Compounds
|
journal
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December 2003 |
Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives
|
journal
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November 2007 |
Chemistry of secondary organic aerosol: Formation and evolution of low-volatility organics in the atmosphere
|
journal
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May 2008 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
|
journal
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January 1988 |
From the Time-Dependent, Multiple-Well Master Equation to Phenomenological Rate Coefficients
|
journal
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October 2002 |
Mechanism of ozonolysis
|
journal
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October 1968 |
Atmospheric Degradation of Volatile Organic Compounds
|
journal
|
March 2004 |
Introduction to Numerical Analysis
|
book
|
January 2002 |
Introduction to Numerical Analysis
|
journal
|
July 1970 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
|
text
|
January 1988 |