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Title: Automated chemical resonance generation and structure filtration for kinetic modeling

Abstract

Not provided.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Department of Chemical Engineering Massachusetts Institute of Technology Cambridge Massachusetts
Publication Date:
Research Org.:
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1802705
DOE Contract Number:  
SC0014901
Resource Type:
Journal Article
Journal Name:
International Journal of Chemical Kinetics
Additional Journal Information:
Journal Volume: 51; Journal Issue: 10; Journal ID: ISSN 0538-8066
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
Chemistry

Citation Formats

Grinberg Dana, Alon, Liu, Mengjie, and Green, William H. Automated chemical resonance generation and structure filtration for kinetic modeling. United States: N. p., 2019. Web. doi:10.1002/kin.21307.
Grinberg Dana, Alon, Liu, Mengjie, & Green, William H. Automated chemical resonance generation and structure filtration for kinetic modeling. United States. https://doi.org/10.1002/kin.21307
Grinberg Dana, Alon, Liu, Mengjie, and Green, William H. 2019. "Automated chemical resonance generation and structure filtration for kinetic modeling". United States. https://doi.org/10.1002/kin.21307.
@article{osti_1802705,
title = {Automated chemical resonance generation and structure filtration for kinetic modeling},
author = {Grinberg Dana, Alon and Liu, Mengjie and Green, William H.},
abstractNote = {Not provided.},
doi = {10.1002/kin.21307},
url = {https://www.osti.gov/biblio/1802705}, journal = {International Journal of Chemical Kinetics},
issn = {0538-8066},
number = 10,
volume = 51,
place = {United States},
year = {2019},
month = {7}
}

Works referenced in this record:

Toward accommodating realistic fuel chemistry in large-scale computations
journal, April 2009


Violation of collision limit in recently published reaction models
journal, December 2017


Computer based generation of reaction mechanisms for gas-phase oxidation
journal, July 2000


Genesys: Kinetic model construction using chemo-informatics
journal, October 2012


Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms
journal, June 2016


Additivity rules for the estimation of thermochemical properties
journal, June 1969


The atom and the Molecule.
journal, April 1916


Zur Kenntniss der ungesättigten Verbindungen. Theorie der ungesättigten und aromatischen Verbindungen
journal, January 1899


The Nature of the Chemical Bond. ii. the One-Electron bond and the Three-Electron bond
journal, September 1931


Rate Constants for the Thermal Decomposition of Ethanol and Its Bimolecular Reactions with OH and D: Reflected Shock Tube and Theoretical Studies
journal, September 2010


Theoretical Investigations on Removal Reactions of Ethenol by H Atom
journal, March 2011


Comprehensive H2/O2 kinetic model for high-pressure combustion
journal, December 2011


Combustion and pyrolysis of iso-butanol: Experimental and chemical kinetic modeling study
journal, October 2013


A kinetic and thermochemical database for organic sulfur and oxygen compounds
journal, January 2015


Automated Reaction Mechanism Generation Including Nitrogen as a Heteroatom: AUTOMATED REACTION MECHANISM GENERATION INCLUDING NITROGEN AS A HETEROATOM
journal, February 2018


Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
journal, September 2014


Computer-aided enumeration and generation of the kekulé structures in conjugated hydrocarbons
journal, January 1982


378. 1 : 12-2 : 3-10 : 11-Tribenzoperylene
journal, January 1958


Symmetry Numbers and Reaction Rates
journal, May 1963


Symmetry Numbers and Statistical Factors in Rate Theory
journal, March 1965


Electronic structure of CO—An exercise in modern chemical bonding theory
journal, January 2006


Drawing Lewis structures: A step-by-step approach
journal, October 1992


Drawing Lewis structures without anticipating octets
journal, January 1986


Hückel theory for Lewis structures: Hückel–Lewis Configuration Interaction (HL-CI)
journal, September 2007


Lewis Structures Are Models for Predicting Molecular Structure, Not Electronic Structure
journal, July 1999


Lewis structures and the octet rule. An automatic procedure for writing canonical forms
journal, December 1972


Common Textbook and Teaching Misrepresentations of Lewis Structures
journal, July 1995


Ab initio quantum chemical study of the formation, decomposition and isomerization of the formaldiminoxy radical (CH 2 NO): comparison of the Gaussian-2 and CASPT2 techniques in the calculation of potential energy surfaces
journal, November 1998

  • Shapley, Warwick A.; Bacskay, George B.
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 100, Issue 1-4
  • https://doi.org/10.1007/s002140050382

A Pariser-Parr-Pople-based set of Hueckel molecular orbital parameters
journal, November 1980


Natural bond orbital methods: Natural bond orbital methods
journal, June 2011

  • Glendening, Eric D.; Landis, Clark R.; Weinhold, Frank
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 1
  • https://doi.org/10.1002/wcms.51

Natural resonance theory: I. General formalism
journal, April 1998


Natural resonance theory: II. Natural bond order and valency
journal, April 1998


Natural resonance theory: III. Chemical applications
journal, April 1998


Resonance in Formamide and Its Chalcogen Replacement Analogues:  A Natural Population Analysis/Natural Resonance Theory Viewpoint
journal, December 1997


Spectra and structure of gaseous organic free radicals: a status report
journal, August 1989


The microwave spectrum of the vinoxy radical
journal, September 1985