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1

Current Status of Transition-State Theory

Truhlar, Donald G., Garrett, Bruce C., Klippenstein, Stephen J.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 905 KB

english, 1996

2

Modeling nitrogen chemistry in combustion

Glarborg, Peter, Miller, James A., Ruscic, Branko, Klippenstein, Stephen J.

Journal:

Progress in Energy and Combustion Science

Year:

2018

Language:

english

File:

PDF, 9.63 MB

english, 2018

3

Temperature and Pressure-Dependent Rate Coefficients for the Reaction of Vinyl Radical with Molecular Oxygen

Goldsmith, C. Franklin, Harding, Lawrence B., Georgievskii, Yuri, Miller, James A., Klippenstein, Stephen J.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.35 MB

english, 2015

4

Modeling the Kinetics of Bimolecular Reactions

Fernández-Ramos, Antonio, Miller, James A., Klippenstein, Stephen J., Truhlar, Donald G.

Journal:

Chemical Reviews

Year:

2006

Language:

english

File:

PDF, 849 KB

english, 2006

5

Chemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances

Klippenstein, Stephen J., Pande, Vijay S., Truhlar, Donald G.

Journal:

Journal of the American Chemical Society

Year:

2014

Language:

english

File:

PDF, 1.32 MB

english, 2014

6

High-pressure oxidation of ethane

Hashemi, Hamid, Jacobsen, Jon G., Rasmussen, Christian T., Christensen, Jakob M., Glarborg, Peter, Gersen, Sander, van Essen, Martijn, Levinsky, Howard B., Klippenstein, Stephen J.

Journal:

Combustion and Flame

Year:

2017

Language:

english

File:

PDF, 2.56 MB

english, 2017

7

[Computer Aided Chemical Engineering] Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion Volume 45 || Ab initio kinetics for pyrolysis and combustion systems

Klippenstein, Stephen J.

Year:

2019

Language:

english

File:

PDF, 2.97 MB

english, 2019

8

Comprehensive H2/O2 kinetic model for high-pressure combustion

Michael P. Burke, Marcos Chaos, Yiguang Ju, Frederick L. Dryer, Stephen J. Klippenstein

Journal:

International Journal of Chemical Kinetics

Year:

2012

Language:

english

File:

PDF, 1.50 MB

english, 2012

9

Ab initio kinetics for the decomposition of monomethylhydrazine (CH3NHNH2)

Peng Zhang, Stephen J. Klippenstein, Hongyan Sun, Chung K. Law

Journal:

Proceedings of the Combustion Institute

Year:

2011

Language:

english

File:

PDF, 515 KB

english, 2011

10

Variable reaction coordinate direct RRKM theory

Stephen J. Klippenstein, Wesley D. Allen

Journal:

Berichte der Bunsengesellschaft für physikalische Chemie

Year:

1997

Language:

english

File:

PDF, 1.41 MB

english, 1997

11

Comment on “Automatic estimation of pressure-dependent rate coefficients” (J. W. Allen, C. F. Goldsmith, and W. H. Green, Phys. Chem. Chem. Phys., 2011, 14, 1131–1155)

Miller, James A., Klippenstein, Stephen J.

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 243 KB

english, 2012

12

Determining phenomenological rate coefficients from a time-dependent, multiple-well master equation: “species reduction” at high temperatures

Miller, James A., Klippenstein, Stephen J.

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 2.52 MB

english, 2013

13

Theoretical Validation of Chemical Kinetic Mechanisms: Combustion of Methanol

Skodje, Rex T., Tomlin, Alison S., Klippenstein, Stephen J., Harding, Lawrence B., Davis, Michael J.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.23 MB

english, 2010

14

A Two Transition State Model for Radical−Molecule Reactions: A Case Study of the Addition of OH to C 2 H 4

Greenwald, Erin E., North, Simon W., Georgievskii, Yuri, Klippenstein, Stephen J.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 275 KB

english, 2005

15

Reaction of Ethylene with Hydroxyl Radicals: A Theoretical Study †

Senosiain, Juan P., Klippenstein, Stephen J., Miller, James A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 202 KB

english, 2006

16

A quantitative explanation for the apparent anomalous temperature dependence of OH+HO2=H2O+O2 through multi-scale modeling

Burke, Michael P., Klippenstein, Stephen J., Harding, Lawrence B.

Journal:

Proceedings of the Combustion Institute

Year:

2013

Language:

english

File:

PDF, 599 KB

english, 2013

17

From the Time-Dependent, Multiple-Well Master Equation to Phenomenological Rate Coefficients

Klippenstein, Stephen J., Miller, James A.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 224 KB

english, 2002

18

Resolving Some Paradoxes in the Thermal Decomposition Mechanism of Acetaldehyde

Sivaramakrishnan, Raghu, Michael, Joe V., Harding, Lawrence B., Klippenstein, Stephen J.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 459 KB

english, 2015

19

Multiscale Informatics for Low-Temperature Propane Oxidation: Further Complexities in Studies of Complex Reactions

Burke, Michael P., Goldsmith, C. Franklin, Klippenstein, Stephen J., Welz, Oliver, Huang, Haifeng, Antonov, Ivan O., Savee, John D., Osborn, David L., Zádor, Judit, Taatjes, Craig A., Sheps, Leonid

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 3.13 MB

english, 2015

20

Secondary channels in the thermal decomposition of monomethylhydrazine (CH 3 NHNH 2 )

Zhang, Peng, Klippenstein, Stephen J., Harding, Lawrence B., Sun, Hongyan, Law, Chung K.

Journal:

Year:

2014

Language:

english

File:

PDF, 1.15 MB

english, 2014

21

ChemInform Abstract: Chemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances

Klippenstein, Stephen J., Pande, Vijay S., Truhlar, Donald G.

Journal:

Year:

2014

File:

PDF, 18 KB

2014

22

Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene

Mebel, Alexander M., Georgievskii, Yuri, Jasper, Ahren W., Klippenstein, Stephen J.

Journal:

Proceedings of the Combustion Institute

Year:

2016

Language:

english

File:

PDF, 1.90 MB

english, 2016

23

High-pressure oxidation of methane

Hashemi, Hamid, Christensen, Jakob M., Gersen, Sander, Levinsky, Howard, Klippenstein, Stephen J., Glarborg, Peter

Journal:

Combustion and Flame

Year:

2016

Language:

english

File:

PDF, 2.76 MB

english, 2016

24

Ab initio Variational Transition State Theory and Master Equation Study of the Reaction (OH)3SiOCH2 + CH3 ⇌ (OH)3SiOC2H5

Nurkowski, Daniel, Klippenstein, Stephen J., Georgievskii, Yuri, Verdicchio, Marco, Jasper, Ahren W., Akroyd, Jethro, Mosbach, Sebastian, Kraft, Markus

Journal:

Zeitschrift für Physikalische Chemie

Year:

2015

Language:

english

File:

PDF, 738 KB

english, 2015

25

Anharmonic Rovibrational Partition Functions for Fluxional Species at High Temperatures via Monte Carlo Phase Space Integrals

Jasper, Ahren W, Gruey, Zackery Boone, Harding, Lawrence B, Georgievskii, Yuri, Klippenstein, Stephen J, Wagner, Albert F.

Journal:

Journal of Physical Chemistry A

Year:

2018

Language:

english

File:

PDF, 2.85 MB

english, 2018

26

Reaction Profiles and Kinetics for RadicalâRadical Hydrogen Abstraction via Multireference Coupled Cluster Theory

Wu, Chia-Hua, Magers, D. Brandon, Harding, Lawrence B., Klippenstein, Stephen J., Allen, Wesley D.

Journal:

Journal of Chemical Theory and Computation

Year:

2020

Language:

english

File:

PDF, 1.99 MB

english, 2020

27

Angular momentum conservation in the O + OH ↔ O2 + H reaction

James A. Miller, Stephen J. Klippenstein

Journal:

International Journal of Chemical Kinetics

Year:

1999

Language:

english

File:

PDF, 109 KB

english, 1999

28

Development of an Effective Chiral Auxiliary for Hydroxylalkyl Radicals.

Philip Garner, James T. Anderson, Philip B. Cox, Stephen J. Klippenstein, Ray Leslie, Noemi Scardovi

Journal:

Year:

2003

Language:

english

File:

PDF, 320 KB

english, 2003

29

The reaction between ethyl and molecular oxygen II: Further analysis

James A. Miller, Stephen J. Klippenstein

Journal:

International Journal of Chemical Kinetics

Year:

2001

Language:

english

File:

PDF, 411 KB

english, 2001

30

Application of artificial intelligence methods to intramolecular dynamics calculations

Steven M. Lederman, Stephen J. Klippenstein, R.A. Marcus

Journal:

Chemical Physics Letters

Year:

1988

Language:

english

File:

PDF, 532 KB

english, 1988

31

Implementation of RRKM theory for highly flexible transition states with a bond length as the reaction coordinate

Stephen J. Klippenstein

Journal:

Chemical Physics Letters

Year:

1990

Language:

english

File:

PDF, 538 KB

english, 1990

32

Comparison of variational RRKM theory with quantum scattering theory for the Ne+H+2→NeH++H reaction

Joel D. Kress, Stephen J. Klippenstein

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 443 KB

english, 1992

33

The evaluation of NE(R) within a variably defined reaction coordinate framework

Klippenstein Stephen J.

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 542 KB

english, 1993

34

The fragmentation pattern of 1,4-dioxane ion

Robert C. Dunbar, Fu-Shiuan Huang, Stephen J. Klippenstein

Journal:

International Journal of Mass Spectrometry and Ion Processes

Year:

1993

Language:

english

File:

PDF, 796 KB

english, 1993

35

A kinetic issue in reburning: the fate of HCNO

James A. Miller, Stephen J. Klippenstein, Peter Glarborg

Journal:

Combustion and Flame

Year:

2003

Language:

english

File:

PDF, 131 KB

english, 2003

36

The role of NNH in NO formation and control

Stephen J. Klippenstein, Lawrence B. Harding, Peter Glarborg, James A. Miller

Journal:

Combustion and Flame

Year:

2011

Language:

english

File:

PDF, 1.55 MB

english, 2011

37

On the formation and decomposition of C7H8

Stephen J. Klippenstein, Lawrence B. Harding, Yuri Georgievskii

Journal:

Proceedings of the Combustion Institute

Year:

2007

Language:

english

File:

PDF, 331 KB

english, 2007

38

Oxidation pathways in the reaction of diacetylene with OH radicals

Juan P. Senosiain, Stephen J. Klippenstein, James A. Miller

Journal:

Proceedings of the Combustion Institute

Year:

2007

Language:

english

File:

PDF, 246 KB

english, 2007

39

Theoretical rate coefficients for the reaction of methyl radical with hydroperoxyl radical and for methylhydroperoxide decomposition

Ahren W. Jasper, Stephen J. Klippenstein, Lawrence B. Harding

Journal:

Proceedings of the Combustion Institute

Year:

2009

Language:

english

File:

PDF, 253 KB

english, 2009

40

A shock-tube and theory study of the dissociation of acetone and subsequent recombination of methyl radicals

Saumitra Saxena, John H. Kiefer, Stephen J. Klippenstein

Journal:

Proceedings of the Combustion Institute

Year:

2009

Language:

english

File:

PDF, 343 KB

english, 2009

41

Kinetics of the H + NCO reaction

Stephen J. Klippenstein, Lawrence B. Harding

Journal:

Proceedings of the Combustion Institute

Year:

2009

Language:

english

File:

PDF, 542 KB

english, 2009

42

Uncertainty driven theoretical kinetics studies for CH3OH ignition: HO2 + CH3OH and O2 + CH3OH

Stephen J. Klippenstein, Lawrence B. Harding, Michael J. Davis, Alison S. Tomlin, Rex T. Skodje

Journal:

Proceedings of the Combustion Institute

Year:

2011

Language:

english

File:

PDF, 455 KB

english, 2011

43

Sterically promoted zirconium–phosphorus π-bonding: structural investigations of [Cp2Zr(Cl){P(H)Dmp}] and [Cp2Zr{P(H)Dmp}2] (Dmp=2,6-Mes2C6H3)

Eugenijus Urn≐žius, Stephen J. Klippenstein, John D. Protasiewicz

Journal:

Inorganica Chimica Acta

Year:

2000

Language:

english

File:

PDF, 203 KB

english, 2000

44

Theoretical kinetic estimates for the recombination of hydrogen atoms with propargyl and allyl radicals

Lawrence B. Harding, Stephen J. Klippenstein

Journal:

Proceedings of the Combustion Institute

Year:

2000

Language:

english

File:

PDF, 183 KB

english, 2000

45

A theoretical analysis of the reaction of H with C2H5

Lawrence B. Harding, Stephen J. Klippenstein

Journal:

Symposium (International) on Combustion:

Year:

1998

Language:

english

File:

PDF, 146 KB

english, 1998

46

Ab initio reaction path energetics for the CX dissociations of C6H5X+ with X = H, F, Cl, and Br

Stephen J. Klippenstein

Journal:

International Journal of Mass Spectrometry and Ion Processes

Year:

1997

Language:

english

File:

PDF, 1.58 MB

english, 1997

47

Density functional theory predictions for the binding of transition metal cations to pi systems: from acetylene to coronene and tribenzocyclyne

Stephen J. Klippenstein, Chia-Ning Yang

Journal:

International Journal of Mass Spectrometry

Year:

2000

Language:

english

File:

PDF, 135 KB

english, 2000

48

Binding energies of chromium cations with fluorobenzenes from radiative association kinetics

Victor Ryzhov, Chia-Ning Yang, Stephen J. Klippenstein, Robert C. Dunbar

Journal:

International Journal of Mass Spectrometry

Year:

1999

Language:

english

File:

PDF, 147 KB

english, 1999

49

Resolving the mystery of prompt CO2: The HCCO+O2 reaction

Stephen J. Klippenstein, James A. Miller, Lawrence B. Harding

Journal:

Proceedings of the Combustion Institute

Year:

2002

Language:

english

File:

PDF, 150 KB

english, 2002

50

A theoretical analysis of the CH3+H reaction: isotope effects, the high-pressure limit, and transition state recrossing

Stephen J. Klippenstein, Yuri Georgievskii, Lawrence B. Harding

Journal:

Proceedings of the Combustion Institute

Year:

2002

Language:

english

File:

PDF, 172 KB

english, 2002