skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Department of Chemical EngineeringMassachusetts Institute of Technology Cambridge Massachusetts
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1532564
Grant/Contract Number:  
DE‐SC0014901
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
International Journal of Chemical Kinetics
Additional Journal Information:
Journal Name: International Journal of Chemical Kinetics Journal Volume: 51 Journal Issue: 10; Journal ID: ISSN 0538-8066
Publisher:
Wiley Blackwell (John Wiley & Sons)
Country of Publication:
United States
Language:
English

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. doi:10.1002/kin.21307.
Grinberg Dana, Alon, Liu, Mengjie, and Green, William H. Tue . "Automated chemical resonance generation and structure filtration for kinetic modeling". United States. doi:10.1002/kin.21307.
@article{osti_1532564,
title = {Automated chemical resonance generation and structure filtration for kinetic modeling},
author = {Grinberg Dana, Alon and Liu, Mengjie and Green, William H.},
abstractNote = {},
doi = {10.1002/kin.21307},
journal = {International Journal of Chemical Kinetics},
number = 10,
volume = 51,
place = {United States},
year = {2019},
month = {7}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1002/kin.21307

Citation Metrics:
Cited by: 1 work
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

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

  • Sivaramakrishnan, R.; Su, M. -C.; Michael, J. V.
  • The Journal of Physical Chemistry A, Vol. 114, Issue 35
  • DOI: 10.1021/jp104759d

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

  • Van-Catledge, F. A.
  • The Journal of Organic Chemistry, Vol. 45, Issue 23
  • DOI: 10.1021/jo01311a060

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

  • Class, Caleb A.; Aguilera-Iparraguirre, Jorge; Green, William H.
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 20
  • DOI: 10.1039/C4CP05631K

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

  • Foster, Stephen C.; Miller, Terry A.
  • The Journal of Physical Chemistry, Vol. 93, Issue 16
  • DOI: 10.1021/j100353a013

The microwave spectrum of the vinoxy radical
journal, September 1985

  • Endo, Yasuki; Saito, Shuji; Hirota, Eizi
  • The Journal of Chemical Physics, Vol. 83, Issue 5
  • DOI: 10.1063/1.449345

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


Comments on Purser's Article: "Lewis Structures are Models for Predicting Molecular Structure, Not Electronic Structure"
journal, April 2005


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

  • Suidan, Laila; Badenhoop, Jay K.; Glendening, Eric D.
  • Journal of Chemical Education, Vol. 72, Issue 7
  • DOI: 10.1021/ed072p583

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

  • Pauling, Linus.
  • Journal of the American Chemical Society, Vol. 53, Issue 9
  • DOI: 10.1021/ja01360a004

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

  • Rao, Han-Bing; Zeng, Xian-Yin; He, Hua
  • The Journal of Physical Chemistry A, Vol. 115, Issue 9
  • DOI: 10.1021/jp111407d

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

  • Bishop, David M.; Laidler, Keith J.
  • The Journal of Chemical Physics, Vol. 42, Issue 5
  • DOI: 10.1063/1.1696178

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


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


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

  • Gao, Connie W.; Allen, Joshua W.; Green, William H.
  • Computer Physics Communications, Vol. 203
  • DOI: 10.1016/j.cpc.2016.02.013

Symmetry Numbers and Reaction Rates
journal, May 1963

  • Schlag, E. W.
  • The Journal of Chemical Physics, Vol. 38, Issue 10
  • DOI: 10.1063/1.1733529

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

  • Ahmad, Wan-Yaacob; Omar, Siraj
  • Journal of Chemical Education, Vol. 69, Issue 10
  • DOI: 10.1021/ed069p791

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


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


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


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


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

  • Lever, A. B. P.
  • Journal of Chemical Education, Vol. 49, Issue 12
  • DOI: 10.1021/ed049p819

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


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

  • Hagebaum-Reignier, Denis; Girardi, Raphaël; Carissan, Yannick
  • Journal of Molecular Structure: THEOCHEM, Vol. 817, Issue 1-3
  • DOI: 10.1016/j.theochem.2007.04.026

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
  • DOI: 10.1002/wcms.51

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

  • Glendening, Eric D.; Hrabal, John A.
  • Journal of the American Chemical Society, Vol. 119, Issue 52
  • DOI: 10.1021/ja970074j

The atom and the Molecule.
journal, April 1916

  • Lewis, Gilbert N.
  • Journal of the American Chemical Society, Vol. 38, Issue 4
  • DOI: 10.1021/ja02261a002

Drawing Lewis structures without anticipating octets
journal, January 1986

  • Carroll, James Allen
  • Journal of Chemical Education, Vol. 63, Issue 1
  • DOI: 10.1021/ed063p28

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

  • Burke, Michael P.; Chaos, Marcos; Ju, Yiguang
  • International Journal of Chemical Kinetics, Vol. 44, Issue 7
  • DOI: 10.1002/kin.20603

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
  • DOI: 10.1007/s002140050382

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

  • Vandewiele, Nick M.; Van Geem, Kevin M.; Reyniers, Marie-Françoise
  • Chemical Engineering Journal, Vol. 207-208
  • DOI: 10.1016/j.cej.2012.07.014

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

  • Frenking, Gernot; Loschen, Christoph; Krapp, Andreas
  • Journal of Computational Chemistry, Vol. 28, Issue 1
  • DOI: 10.1002/jcc.20477

Effects of Resonance and Structure on the Thermochemistry of Organic Peroxy Radicals and the Kinetics of Combustion Reactions 1
journal, March 1965

  • Benson, Sidney W.
  • Journal of the American Chemical Society, Vol. 87, Issue 5
  • DOI: 10.1021/ja01083a006

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


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


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

  • Purser, Gordon H.
  • Journal of Chemical Education, Vol. 76, Issue 7
  • DOI: 10.1021/ed076p1013

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

  • Dana, Alon Grinberg; Buesser, Beat; Merchant, Shamel S.
  • International Journal of Chemical Kinetics, Vol. 50, Issue 4
  • DOI: 10.1002/kin.21154

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

  • Benson, Sidney W.; Cruickshank, F. R.; Golden, D. M.
  • Chemical Reviews, Vol. 69, Issue 3
  • DOI: 10.1021/cr60259a002

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