Stephen J Klippenstein (S J Klippenstein)

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 49

Top Topics

Hydrogen Peroxide

High Temperature

Molecular Dynamics

Energy Transfer

Top Venues

The journal of physical chemistry. A

Journal of the American Chemical Society

Proceedings of the National Academy of Sciences of the United States of America

The Journal of chemical physics

This page only lists publications with an associated author ORCID identifier.

Publications

Yujie Qian, Tarun Kumar Roy, Ahren W Jasper, Christopher A Sojdak, Marisa C Kozlowski, Stephen J Klippenstein, Marsha I Lester
Isomer-resolved unimolecular dynamics of the hydroperoxyalkyl intermediate (•QOOH) in cyclohexane oxidation. Proceedings of the National Academy of Sciences of the United States of America 121 (16) (2024)
Andreas V Copan, Kevin B Moore, Sarah N Elliott, Clayton R Mulvihill, Luna Pratali Maffei, Stephen J Klippenstein
Radical Stereochemistry: Accounting for Diastereomers in Kinetic Mechanism Development. The journal of physical chemistry. A (2024)
Yujie Qian, Tarun Kumar Roy, Ahren W Jasper, Christopher A Sojdak, Marisa C Kozlowski, Stephen J Klippenstein, Marsha I Lester
Isomer-resolved unimolecular dynamics of the hydroperoxyalkyl intermediate (•QOOH) in cyclohexane oxidation. Proceedings of the National Academy of Sciences of the United States of America 121 (16) (2024)
Yujie Qian, Tarun Kumar Roy, Ahren W Jasper, Christopher A Sojdak, Marisa C Kozlowski, Stephen J Klippenstein, Marsha I Lester
Isomer-resolved unimolecular dynamics of the hydroperoxyalkyl intermediate (•QOOH) in cyclohexane oxidation. Proceedings of the National Academy of Sciences of the United States of America 121 (16) (2024)
Zhiyu Shi, Aditya Dilip Lele, Ahren W Jasper, Stephen J Klippenstein, Yiguang Ju
Quasi-Classical Trajectory Calculation of Rate Constants Using an Ab Initio Trained Machine Learning Model (aML-MD) with Multifidelity Data. The journal of physical chemistry. A (2024)
Tianlin Liu, Sarah N Elliott, Meijun Zou, Michael F Vansco, Christopher A Sojdak, Charles R Markus, Raybel Almeida, Kendrew Au, Leonid Sheps, David L Osborn, Frank A F Winiberg, Carl J Percival, Craig A Taatjes, Rebecca L Caravan, Stephen J Klippenstein, Marsha I Lester
Correction to "OH Roaming and Beyond in the Unimolecular Decay of the Methyl-Ethyl-Substituted Criegee Intermediate: Observations and Predictions". Journal of the American Chemical Society 146 (26) (2024)
Andreas V Copan, Kevin B Moore, Sarah N Elliott, Clayton R Mulvihill, Luna Pratali Maffei, Stephen J Klippenstein
Radical Stereochemistry: Accounting for Diastereomers in Kinetic Mechanism Development. The journal of physical chemistry. A 128 (18) (2024)
Yujie Qian, Tarun Kumar Roy, Ahren W Jasper, Christopher A Sojdak, Marisa C Kozlowski, Stephen J Klippenstein, Marsha I Lester
Isomer-resolved unimolecular dynamics of the hydroperoxyalkyl intermediate (•QOOH) in cyclohexane oxidation. Proceedings of the National Academy of Sciences of the United States of America 121 (16) (2024)
Tianlin Liu, Sarah N Elliott, Meijun Zou, Michael F Vansco, Christopher A Sojdak, Charles R Markus, Raybel Almeida, Kendrew Au, Leonid Sheps, David L Osborn, Frank A F Winiberg, Carl J Percival, Craig A Taatjes, Rebecca L Caravan, Stephen J Klippenstein, Marsha I Lester
Correction to "OH Roaming and Beyond in the Unimolecular Decay of the Methyl-Ethyl-Substituted Criegee Intermediate: Observations and Predictions". Journal of the American Chemical Society (2024)
Zhiyu Shi, Aditya Dilip Lele, Ahren W Jasper, Stephen J Klippenstein, Yiguang Ju
Quasi-Classical Trajectory Calculation of Rate Constants Using an Ab Initio Trained Machine Learning Model (aML-MD) with Multifidelity Data. The journal of physical chemistry. A 128 (17) (2024)
Sarah N Elliott, Murat Keçeli, Manik K Ghosh, Kieran P Somers, Henry J Curran, Stephen J Klippenstein
High-Accuracy Heats of Formation for Alkane Oxidation: From Small to Large via the Automated CBH-ANL Method. The journal of physical chemistry. A (2023)
Stephen J Klippenstein, Sarah N Elliott
OH Roaming during the Ozonolysis of α-Pinene: A New Route to Highly Oxygenated Molecules? The journal of physical chemistry. A (2023)
Meijun Zou, Tianlin Liu, Michael F Vansco, Christopher A Sojdak, Charles R Markus, Raybel Almeida, Kendrew Au, Leonid Sheps, David L Osborn, Frank A F Winiberg, Carl J Percival, Craig A Taatjes, Stephen J Klippenstein, Marsha I Lester, Rebecca L Caravan
Bimolecular Reaction of Methyl-Ethyl-Substituted Criegee Intermediate with SO 2 . The journal of physical chemistry. A (2023)
Stephen J Klippenstein, Katharina Kohse-Höinghaus
Combustion in a Sustainable World: From Molecules to Processes. The journal of physical chemistry. A 127 (17) (2023)
Stephen J Klippenstein, Clayton R Mulvihill, Peter Glarborg
Theoretical Kinetics Predictions for Reactions on the NH 2 O Potential Energy Surface. The journal of physical chemistry. A (2023)
Jaeyoung Cho, Daniel Rösch, Yujie Tao, David L Osborn, Stephen J Klippenstein, Leonid Sheps, Raghu Sivaramakrishnan
Modeling-Experiment-Theory Analysis of Reactions Initiated from Cl + Methyl Formate. The journal of physical chemistry. A (2023)
Sarah N Elliott, Murat Keçeli, Manik K Ghosh, Kieran P Somers, Henry J Curran, Stephen J Klippenstein
High-Accuracy Heats of Formation for Alkane Oxidation: From Small to Large via the Automated CBH-ANL Method. The journal of physical chemistry. A 127 (6) (2023)
Talitha M Selby, Fabien Goulay, Satchin Soorkia, Amelia Ray, Ahren W Jasper, Stephen J Klippenstein, Alexander N Morozov, Alexander Moiseevich Mebel, John D Savee, Craig A Taatjes, David L Osborn
Radical-Radical Reactions in Molecular Weight Growth: The Phenyl + Propargyl Reaction. The journal of physical chemistry. A (2023)
Tianlin Liu, Sarah N Elliott, Meijun Zou, Michael F Vansco, Christopher A Sojdak, Charles R Markus, Raybel Almeida, Kendrew Au, Leonid Sheps, David L Osborn, Frank A F Winiberg, Carl J Percival, Craig A Taatjes, Rebecca L Caravan, Stephen J Klippenstein, Marsha I Lester
OH Roaming and Beyond in the Unimolecular Decay of the Methyl-Ethyl-Substituted Criegee Intermediate: Observations and Predictions. Journal of the American Chemical Society (2023)
Talitha M Selby, Fabien Goulay, Satchin Soorkia, Amelia Ray, Ahren W Jasper, Stephen J Klippenstein, Alexander N Morozov, Alexander Moiseevich Mebel, John D Savee, Craig A Taatjes, David L Osborn
Radical-Radical Reactions in Molecular Weight Growth: The Phenyl + Propargyl Reaction. The journal of physical chemistry. A 127 (11) (2023)
Talitha M Selby, Fabien Goulay, Satchin Soorkia, Amelia Ray, Ahren W Jasper, Stephen J Klippenstein, Alexander N Morozov, Alexander Moiseevich Mebel, John D Savee, Craig A Taatjes, David L Osborn
Radical-Radical Reactions in Molecular Weight Growth: The Phenyl + Propargyl Reaction. The journal of physical chemistry. A (2023)
Jaeyoung Cho, Clayton R Mulvihill, Stephen J Klippenstein, Raghu Sivaramakrishnan
Bimolecular Peroxy Radical (RO 2 ) Reactions and Their Relevance in Radical Initiated Oxidation of Hydrocarbons. The journal of physical chemistry. A (2022)
Anne Schou Hansen, Trisha Bhagde, Yujie Qian, Alyssa Cavazos, Rachel M Huchmala, Mark A Boyer, Coire F Gavin-Hanner, Stephen J Klippenstein, Anne B McCoy, Marsha I Lester
Infrared spectroscopic signature of a hydroperoxyalkyl radical (•QOOH). The Journal of chemical physics 156 (1) (2022)
Anne Schou Hansen, Yujie Qian, Christopher A Sojdak, Marisa C Kozlowski, Vincent J Esposito, Joseph S Francisco, Stephen J Klippenstein, Marsha I Lester
Rapid Allylic 1,6 H-Atom Transfer in an Unsaturated Criegee Intermediate. Journal of the American Chemical Society 144 (13) (2022)
Jaeyoung Cho, Clayton R Mulvihill, Stephen J Klippenstein, Raghu Sivaramakrishnan
Bimolecular Peroxy Radical (RO 2 ) Reactions and Their Relevance in Radical Initiated Oxidation of Hydrocarbons. The journal of physical chemistry. A 127 (1) (2022)
Stephen J Klippenstein
Spiers Memorial Lecture: Theory of unimolecular reactions. Faraday discussions 238 (0) (2022)
Trisha Bhagde, Anne Schou Hansen, Shuguang Chen, Patrick J Walsh, Stephen J Klippenstein, Marsha I Lester
Energy-resolved and time-dependent unimolecular dissociation of hydroperoxyalkyl radicals (˙QOOH). Faraday discussions 238 (0) (2022)
Dmitri Babikov, Michael P Burke, Piergiorgio Casavecchia, William H Green, Alon Grinberg Dana, Hua Guo, Dwayne E Heard, David Heathcote, Majdi Hochlaf, Ahren W Jasper, Stephen J Klippenstein, Marsha I Lester, Carles Martí, Alexander M Mebel, Amy S Mullin, Thanh Lam Nguyen, Matthias Olzmann, Andrew J Orr-Ewing, David L Osborn, Patrick A Robertson, Matthew S Robinson, Robin J Shannon, Oisin J Shiels, Arthur G Suits, Craig A Taatjes, Jürgen Troe, Xuefei Xu, Xiaoqing You, Feng Zhang, Rui Ming Zhang, Judit Zádor
Collisional energy transfer: general discussion. Faraday discussions 238 (0) (2022)
Michael F Vansco, Meijun Zou, Ivan O Antonov, Krupa Ramasesha, Brandon Rotavera, David L Osborn, Yuri Georgievskii, Carl J Percival, Stephen J Klippenstein, Craig A Taatjes, Marsha I Lester, Rebecca L Caravan
Dramatic Conformer-Dependent Reactivity of the Acetaldehyde Oxide Criegee Intermediate with Dimethylamine Via a 1,2-Insertion Mechanism. The journal of physical chemistry. A 126 (5) (2021)
Anne Schou Hansen, Trisha Bhagde, Kevin B Moore, Daniel R Moberg, Ahren W Jasper, Yuri Georgievskii, Michael F Vansco, Stephen J Klippenstein, Marsha I Lester
Watching a hydroperoxyalkyl radical (•QOOH) dissociate. Science (New York, N.Y.) 373 (6555) (2021)
Daniel P Zaleski, Raghu Sivaramakrishnan, Hailey R Weller, Nathan A Seifert, David H Bross, Branko Ruscic, Kevin B Moore, Sarah N Elliott, Andreas V Copan, Lawrence B Harding, Stephen J Klippenstein, Robert W Field, Kirill Prozument
Substitution Reactions in the Pyrolysis of Acetone Revealed through a Modeling, Experiment, Theory Paradigm. Journal of the American Chemical Society 143 (8) (2021)
Yuri Georgievskii, Stephen J Klippenstein
Entanglement Effect and Angular Momentum Conservation in a Nonseparable Tunneling Treatment. Journal of chemical theory and computation 17 (7) (2021)
Aaron D Danilack, Clayton R Mulvihill, Stephen J Klippenstein, C Franklin Goldsmith
Diastereomers and Low-Temperature Oxidation. The journal of physical chemistry. A 125 (36) (2021)
Michael F Vansco, Kristen Zuraski, Frank A F Winiberg, Kendrew Au, Nisalak Trongsiriwat, Patrick J Walsh, David L Osborn, Carl J Percival, Stephen J Klippenstein, Craig A Taatjes, Marsha I Lester, Rebecca L Caravan
Functionalized Hydroperoxide Formation from the Reaction of Methacrolein-Oxide, an Isoprene-Derived Criegee Intermediate, with Formic Acid: Experiment and Theory. Molecules (Basel, Switzerland) 26 (10) (2021)
Rebecca L Caravan, Michael F Vansco, Kendrew Au, M Anwar H Khan, Yu-Lin Li, Frank A F Winiberg, Kristen Zuraski, Yen-Hsiu Lin, Wen Chao, Nisalak Trongsiriwat, Patrick J Walsh, David L Osborn, Carl J Percival, Jim Jr-Min Lin, Dudley E Shallcross, Leonid Sheps, Stephen J Klippenstein, Craig A Taatjes, Marsha I Lester
Direct kinetic measurements and theoretical predictions of an isoprene-derived Criegee intermediate. Proceedings of the National Academy of Sciences of the United States of America 117 (18) (2020)
Chia-Hua Wu, D Brandon Magers, Lawrence B Harding, Stephen J Klippenstein, Wesley D Allen
Reaction Profiles and Kinetics for Radical-Radical Hydrogen Abstraction via Multireference Coupled Cluster Theory. Journal of chemical theory and computation 16 (3) (2020)
Ahren W Jasper, Raghu Sivaramakrishnan, Stephen J Klippenstein
Nonthermal rate constants for CH4 * + X → CH3 + HX, X = H, O, OH, and O2. The Journal of chemical physics 150 (11) (2019)
Michael F Vansco, Barbara Marchetti, Nisalak Trongsiriwat, Trisha Bhagde, Guanghan Wang, Patrick J Walsh, Stephen J Klippenstein, Marsha I Lester
Synthesis, Electronic Spectroscopy, and Photochemistry of Methacrolein Oxide: A Four-Carbon Unsaturated Criegee Intermediate from Isoprene Ozonolysis. Journal of the American Chemical Society 141 (38) (2019)
Kirill Prozument, Joshua H Baraban, P Bryan Changala, G Barratt Park, Rachel G Shaver, John S Muenter, Stephen J Klippenstein, Vladimir Y Chernyak, Robert W Field
Photodissociation transition states characterized by chirped pulse millimeter wave spectroscopy. Proceedings of the National Academy of Sciences of the United States of America 117 (1) (2019)
Carlo Cavallotti, M Pelucchi, Y Georgievskii, Stephen J Klippenstein
EStokTP: Electronic Structure to Temperature- and Pressure-Dependent Rate Constants-A Code for Automatically Predicting the Thermal Kinetics of Reactions. Journal of chemical theory and computation 15 (2) (2019)
Mark Pfeifle, Yong-Tao Ma, Ahren W Jasper, Lawrence B Harding, William L Hase, Stephen J Klippenstein
Nascent energy distribution of the Criegee intermediate CH2OO from direct dynamics calculations of primary ozonide dissociation. The Journal of chemical physics 148 (17) (2018)
Yi Fang, Victoria P Barber, Stephen J Klippenstein, Anne B McCoy, Marsha I Lester
Tunneling effects in the unimolecular decay of (CH3)2COO Criegee intermediates to OH radical products. The Journal of chemical physics 146 (13) (2018)
Victoria P Barber, Shubhrangshu Pandit, Amy M Green, Nisalak Trongsiriwat, Patrick J Walsh, Stephen J Klippenstein, Marsha I Lester
Four-Carbon Criegee Intermediate from Isoprene Ozonolysis: Methyl Vinyl Ketone Oxide Synthesis, Infrared Spectrum, and OH Production. Journal of the American Chemical Society 140 (34) (2018)
Mark Pfeifle, Yuri Georgievskii, Ahren W Jasper, Stephen J Klippenstein
Theoretical investigation of intersystem crossing in the cyanonitrene molecule, 1NCN → 3NCN. The Journal of chemical physics 147 (8) (2018)
Ahren W Jasper, Zackery B Gruey, Lawrence B Harding, Yuri Georgievskii, Stephen J Klippenstein, Albert F Wagner
Anharmonic Rovibrational Partition Functions for Fluxional Species at High Temperatures via Monte Carlo Phase Space Integrals. The journal of physical chemistry. A 122 (6) (2018)
Marsha I Lester, Stephen J Klippenstein
Unimolecular Decay of Criegee Intermediates to OH Radical Products: Prompt and Thermal Decay Processes. Accounts of chemical research 51 (4) (2018)
Stephen J Klippenstein, Lawrence B Harding, Branko Ruscic
Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species. The journal of physical chemistry. A 121 (35) (2017)
Daniel P Zaleski, Lawrence B Harding, Stephen J Klippenstein, Branko Ruscic, Kirill Prozument
Time-Resolved Kinetic Chirped-Pulse Rotational Spectroscopy in a Room-Temperature Flow Reactor. The journal of physical chemistry letters 8 (24) (2017)
Yang Li, Stephen J Klippenstein, Chong-Wen Zhou, Henry J Curran
Theoretical Kinetics Analysis for Ḣ Atom Addition to 1,3-Butadiene and Related Reactions on the Ċ4H7 Potential Energy Surface. The journal of physical chemistry. A 121 (40) (2017)