| Year |
Citation |
Score |
| 2023 |
Cho J, Rösch D, Tao Y, Osborn DL, Klippenstein SJ, Sheps L, Sivaramakrishnan R. Modeling-Experiment-Theory Analysis of Reactions Initiated from Cl + Methyl Formate. The Journal of Physical Chemistry. A. PMID 37937747 DOI: 10.1021/acs.jpca.3c05085 |
0.373 |
|
| 2023 |
Klippenstein SJ, Mulvihill CR, Glarborg P. Theoretical Kinetics Predictions for Reactions on the NHO Potential Energy Surface. The Journal of Physical Chemistry. A. 127: 8650-8662. PMID 37812768 DOI: 10.1021/acs.jpca.3c05181 |
0.391 |
|
| 2023 |
Selby TM, Goulay F, Soorkia S, Ray A, Jasper AW, Klippenstein SJ, Morozov AN, Mebel AM, Savee JD, Taatjes CA, Osborn DL. Radical-Radical Reactions in Molecular Weight Growth: The Phenyl + Propargyl Reaction. The Journal of Physical Chemistry. A. PMID 36905386 DOI: 10.1021/acs.jpca.2c08121 |
0.386 |
|
| 2023 |
Elliott SN, Keçeli M, Ghosh MK, Somers KP, Curran HJ, Klippenstein SJ. High-Accuracy Heats of Formation for Alkane Oxidation: From Small to Large via the Automated CBH-ANL Method. The Journal of Physical Chemistry. A. PMID 36695527 DOI: 10.1021/acs.jpca.2c07248 |
0.673 |
|
| 2022 |
Cho J, Mulvihill CR, Klippenstein SJ, Sivaramakrishnan R. Bimolecular Peroxy Radical (RO) Reactions and Their Relevance in Radical Initiated Oxidation of Hydrocarbons. The Journal of Physical Chemistry. A. PMID 36562763 DOI: 10.1021/acs.jpca.2c06960 |
0.327 |
|
| 2022 |
Bodi A, Burke MP, Butler AA, Douglas K, Eskola AJ, Green WH, Guo H, Heard DE, Heathcote D, Hochlaf M, Klippenstein SJ, Kuwata KT, Lawrence JE, Lester MI, Lourderaj U, et al. Impact of Lindemann and related theories: general discussion. Faraday Discussions. PMID 36226887 DOI: 10.1039/d2fd90051c |
0.592 |
|
| 2022 |
Burke MP, Casavecchia P, Cavallotti C, Clary DC, Doner A, Green WH, Grinberg Dana A, Guo H, Heathcote D, Hochlaf M, Klippenstein SJ, Kuwata KT, Lawrence JE, Lourderaj U, Mebel AM, et al. The reaction step: general discussion. Faraday Discussions. PMID 36222439 DOI: 10.1039/d2fd90049a |
0.637 |
|
| 2022 |
Aerssens J, Burke MP, Cavallotti C, Green NJB, Green WH, Guo H, Heard D, Hochlaf M, Jasper AW, Klippenstein SJ, Kuwata KT, Lawrence JE, Mebel AM, Mullin AS, Nguyen TL, et al. The master equation: general discussion. Faraday Discussions. PMID 36222351 DOI: 10.1039/d2fd90050e |
0.58 |
|
| 2022 |
Babikov D, Burke MP, Casavecchia P, Green WH, Grinberg Dana A, Guo H, Heard DE, Heathcote D, Hochlaf M, Jasper AW, Klippenstein SJ, Lester MI, Martí C, Mebel AM, Mullin AS, et al. Collisional energy transfer: general discussion. Faraday Discussions. PMID 36200457 DOI: 10.1039/d2fd90048c |
0.6 |
|
| 2022 |
Klippenstein SJ. Spiers Memorial Lecture: Theory of unimolecular reactions. Faraday Discussions. PMID 35916598 DOI: 10.1039/d2fd00125j |
0.334 |
|
| 2022 |
Bhagde T, Hansen AS, Chen S, Walsh PJ, Klippenstein SJ, Lester MI. Energy-resolved and time-dependent unimolecular dissociation of hydroperoxyalkyl radicals (˙QOOH). Faraday Discussions. PMID 35785787 DOI: 10.1039/d2fd00008c |
0.359 |
|
| 2022 |
Hansen AS, Qian Y, Sojdak CA, Kozlowski MC, Esposito VJ, Francisco JS, Klippenstein SJ, Lester MI. Rapid Allylic 1,6 H-Atom Transfer in an Unsaturated Criegee Intermediate. Journal of the American Chemical Society. 144: 5945-5955. PMID 35344666 DOI: 10.1021/jacs.2c00055 |
0.318 |
|
| 2021 |
Vansco MF, Zou M, Antonov IO, Ramasesha K, Rotavera B, Osborn DL, Georgievskii Y, Percival CJ, Klippenstein SJ, Taatjes CA, Lester MI, Caravan RL. Dramatic Conformer-Dependent Reactivity of the Acetaldehyde Oxide Criegee Intermediate with Dimethylamine a 1,2-Insertion Mechanism. The Journal of Physical Chemistry. A. PMID 34939803 DOI: 10.1021/acs.jpca.1c08941 |
0.309 |
|
| 2021 |
Danilack AD, Mulvihill CR, Klippenstein SJ, Goldsmith CF. Diastereomers and Low-Temperature Oxidation. The Journal of Physical Chemistry. A. PMID 34469163 DOI: 10.1021/acs.jpca.1c05635 |
0.307 |
|
| 2021 |
Hansen AS, Bhagde T, Moore KB, Moberg DR, Jasper AW, Georgievskii Y, Vansco MF, Klippenstein SJ, Lester MI. Watching a hydroperoxyalkyl radical (•QOOH) dissociate. Science (New York, N.Y.). 373: 679-682. PMID 34353951 DOI: 10.1126/science.abj0412 |
0.33 |
|
| 2021 |
Zaleski DP, Sivaramakrishnan R, Weller HR, Seifert NA, Bross DH, Ruscic B, Moore KB, Elliott SN, Copan AV, Harding LB, Klippenstein SJ, Field RW, Prozument K. Substitution Reactions in the Pyrolysis of Acetone Revealed through a Modeling, Experiment, Theory Paradigm. Journal of the American Chemical Society. PMID 33615780 DOI: 10.1021/jacs.0c11677 |
0.388 |
|
| 2020 |
Barber VP, Hansen AS, Georgievskii Y, Klippenstein SJ, Lester MI. Experimental and theoretical studies of the doubly substituted methyl-ethyl Criegee intermediate: Infrared action spectroscopy and unimolecular decay to OH radical products. The Journal of Chemical Physics. 152: 094301. PMID 33480748 DOI: 10.1063/5.0002422 |
0.431 |
|
| 2020 |
Caravan RL, Vansco MF, Au K, Khan MAH, Li YL, Winiberg FAF, Zuraski K, Lin YH, Chao W, Trongsiriwat N, Walsh PJ, Osborn DL, Percival CJ, Lin JJ, Shallcross DE, ... ... Klippenstein SJ, et al. 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. PMID 32321826 DOI: 10.1073/Pnas.1916711117 |
0.394 |
|
| 2020 |
Wu CH, Magers DB, Harding LB, Klippenstein SJ, Allen WD. Reaction Profiles and Kinetics for Radical-Radical Hydrogen Abstraction via Multireference Coupled Cluster Theory. Journal of Chemical Theory and Computation. PMID 32073856 DOI: 10.1021/Acs.Jctc.9B00966 |
0.427 |
|
| 2019 |
Prozument K, Baraban JH, Changala PB, Park GB, Shaver RG, Muenter JS, Klippenstein SJ, Chernyak VY, Field RW. Photodissociation transition states characterized by chirped pulse millimeter wave spectroscopy. Proceedings of the National Academy of Sciences of the United States of America. PMID 31852828 DOI: 10.1073/Pnas.1911326116 |
0.324 |
|
| 2019 |
Vansco MF, Marchetti B, Trongsiriwat N, Bhagde T, Wang G, Walsh PJ, Klippenstein SJ, Lester MI. Synthesis, electronic spectroscopy and photochemistry of methacrolein oxide: A four carbon unsaturated Criegee intermediate from isoprene ozonolysis. Journal of the American Chemical Society. PMID 31446755 DOI: 10.1021/Jacs.9B05193 |
0.348 |
|
| 2019 |
Jasper AW, Sivaramakrishnan R, Klippenstein SJ. Nonthermal rate constants for CH + X → CH + HX, X = H, O, OH, and O. The Journal of Chemical Physics. 150: 114112. PMID 30902010 DOI: 10.1063/1.5090394 |
0.412 |
|
| 2019 |
Keçeli M, Elliott SN, Li Y, Johnson MS, Cavallotti C, Georgievskii Y, Green WH, Pelucchi M, Wozniak JM, Jasper AW, Klippenstein SJ. Automated computational thermochemistry for butane oxidation: A prelude to predictive automated combustion kinetics Proceedings of the Combustion Institute. 37: 363-371. DOI: 10.1016/j.proci.2018.07.113 |
0.639 |
|
| 2019 |
Vuitton V, Yelle R, Klippenstein SJ, Hörst SM, Lavvas P. Simulating the density of organic species in the atmosphere of Titan with a coupled ion-neutral photochemical model Icarus. 324: 120-197. DOI: 10.1016/J.Icarus.2018.06.013 |
0.388 |
|
| 2018 |
Cavallotti C, Pelucchi M, Georgievskii Y, Klippenstein SJ. 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. PMID 30576600 DOI: 10.1021/Acs.Jctc.8B00701 |
0.424 |
|
| 2018 |
Barber VP, Pandit S, Green AM, Trongsiriwat N, Walsh PJ, Klippenstein SJ, Lester MI. Four Carbon Criegee Intermediate from Isoprene Ozonolysis: Methyl Vinyl Ketone Oxide Synthesis, Infrared Spectrum, and OH Production. Journal of the American Chemical Society. PMID 30074392 DOI: 10.1021/Jacs.8B06010 |
0.44 |
|
| 2018 |
Pfeifle M, Ma YT, Jasper AW, Harding LB, Hase WL, Klippenstein SJ. Nascent energy distribution of the Criegee intermediate CHOO from direct dynamics calculations of primary ozonide dissociation. The Journal of Chemical Physics. 148: 174306. PMID 29739207 DOI: 10.1063/1.5028117 |
0.381 |
|
| 2018 |
Lester MI, Klippenstein SJ. Unimolecular Decay of Criegee Intermediates to OH Radical Products: Prompt and Thermal Decay Processes. Accounts of Chemical Research. PMID 29613756 DOI: 10.1021/Acs.Accounts.8B00077 |
0.491 |
|
| 2018 |
Pelucchi M, Cavallotti C, Faravelli T, Klippenstein SJ. H-Abstraction reactions by OH, HO2, O, O2 and benzyl radical addition to O2 and their implications for kinetic modelling of toluene oxidation. Physical Chemistry Chemical Physics. 20: 10607-10627. PMID 29387837 DOI: 10.1039/C7Cp07779C |
0.44 |
|
| 2018 |
Jasper AW, Gruey ZB, Harding LB, Georgievskii Y, Klippenstein SJ, Wagner AF. Anharmonic Rovibrational Partition Functions for Fluxional Species at High Temperatures via Monte Carlo Phase Space Integrals. The Journal of Physical Chemistry. A. PMID 29356534 DOI: 10.1021/Acs.Jpca.7B11722 |
0.578 |
|
| 2018 |
Glarborg P, Miller JA, Ruscic B, Klippenstein SJ. Modeling nitrogen chemistry in combustion Progress in Energy and Combustion Science. 67: 31-68. DOI: 10.1016/J.Pecs.2018.01.002 |
0.362 |
|
| 2018 |
Klippenstein SJ, Pfeifle M, Jasper AW, Glarborg P. Theory and modeling of relevance to prompt-NO formation at high pressure Combustion and Flame. 195: 3-17. DOI: 10.1016/J.Combustflame.2018.04.029 |
0.386 |
|
| 2017 |
Zaleski DP, Harding LB, Klippenstein SJ, Ruscic B, Prozument K. Time-Resolved Kinetic Chirped-Pulse Rotational Spectroscopy in a Room-Temperature Flow Reactor. The Journal of Physical Chemistry Letters. 8: 6180-6188. PMID 29193976 DOI: 10.1021/Acs.Jpclett.7B02864 |
0.398 |
|
| 2017 |
Green AM, Barber VP, Fang Y, Klippenstein SJ, Lester MI. Selective deuteration illuminates the importance of tunneling in the unimolecular decay of Criegee intermediates to hydroxyl radical products. Proceedings of the National Academy of Sciences of the United States of America. PMID 29109292 DOI: 10.1073/Pnas.1715014114 |
0.426 |
|
| 2017 |
Burke MP, Klippenstein SJ. Ephemeral collision complexes mediate chemically termolecular transformations that affect system chemistry. Nature Chemistry. 9: 1078-1082. PMID 29064498 DOI: 10.1038/Nchem.2842 |
0.626 |
|
| 2017 |
Li Y, Klippenstein SJ, Zhou CW, Curran HJ. 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. PMID 28885843 DOI: 10.1021/Acs.Jpca.7B05996 |
0.477 |
|
| 2017 |
Pfeifle M, Georgievskii Y, Jasper AW, Klippenstein SJ. Theoretical investigation of intersystem crossing in the cyanonitrene molecule, (1)NCN → (3)NCN. The Journal of Chemical Physics. 147: 084310. PMID 28863540 DOI: 10.1063/1.4999788 |
0.365 |
|
| 2017 |
Klippenstein SJ, Harding LB, Ruscic B. Ab initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species. The Journal of Physical Chemistry. A. PMID 28758403 DOI: 10.1021/Acs.Jpca.7B05945 |
0.376 |
|
| 2017 |
Harding LB, Georgievskii Y, Klippenstein SJ. Accurate Anharmonic Zero Point Energies for Some Combustion Related Species from Diffusion Monte Carlo. The Journal of Physical Chemistry. A. PMID 28513159 DOI: 10.1021/Acs.Jpca.7B03082 |
0.352 |
|
| 2017 |
Fang Y, Barber VP, Klippenstein SJ, McCoy AB, Lester MI. Tunneling effects in the unimolecular decay of (CH3)2COO Criegee intermediates to OH radical products. The Journal of Chemical Physics. 146: 134307. PMID 28390384 DOI: 10.1063/1.4979297 |
0.421 |
|
| 2017 |
Cagnina S, Nicolle A, De Bruin T, Georgievskii Y, Klippenstein SJ. First-Principles Chemical Kinetic Modeling of Methyl trans-3-Hexenoate Epoxidation by HO2. The Journal of Physical Chemistry. A. PMID 28207262 DOI: 10.1021/Acs.Jpca.7B00519 |
0.424 |
|
| 2017 |
Hashemi H, Jacobsen JG, Rasmussen CT, Christensen JM, Glarborg P, Gersen S, van Essen M, Levinsky HB, Klippenstein SJ. High-pressure oxidation of ethane Combustion and Flame. 182: 150-166. DOI: 10.1016/J.Combustflame.2017.03.028 |
0.413 |
|
| 2016 |
Fang Y, Liu F, Barber VP, Klippenstein SJ, McCoy AB, Lester MI. Deep tunneling in the unimolecular decay of CH3CHOO Criegee intermediates to OH radical products. The Journal of Chemical Physics. 145: 234308. PMID 28010089 DOI: 10.1063/1.4972015 |
0.413 |
|
| 2016 |
Mebel AM, Georgievskii Y, Jasper AW, Klippenstein SJ. Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene. Faraday Discussions. PMID 27711836 DOI: 10.1039/C6Fd00111D |
0.402 |
|
| 2016 |
Fang Y, Liu F, Klippenstein SJ, Lester MI. Direct observation of unimolecular decay of CH3CH2CHOO Criegee intermediates to OH radical products. The Journal of Chemical Physics. 145: 044312. PMID 27475366 DOI: 10.1063/1.4958992 |
0.456 |
|
| 2016 |
Sleiman C, González S, Klippenstein SJ, Talbi D, El Dib G, Canosa A. Pressure dependent low temperature kinetics for CN + CH3CN: competition between chemical reaction and van der Waals complex formation. Physical Chemistry Chemical Physics : Pccp. PMID 27199083 DOI: 10.1039/C6Cp01982J |
0.437 |
|
| 2016 |
Bourgalais J, Roussel V, Capron M, Benidar A, Jasper AW, Klippenstein SJ, Biennier L, Le Picard SD. Low Temperature Kinetics of the First Steps of Water Cluster Formation. Physical Review Letters. 116: 113401. PMID 27035301 DOI: 10.1103/Physrevlett.116.113401 |
0.33 |
|
| 2016 |
Fang Y, Liu F, Barber VP, Klippenstein SJ, McCoy AB, Lester MI. Communication: Real time observation of unimolecular decay of Criegee intermediates to OH radical products. The Journal of Chemical Physics. 144: 061102. PMID 26874475 DOI: 10.1063/1.4941768 |
0.439 |
|
| 2016 |
Miller JA, Klippenstein SJ, Robertson SH, Pilling MJ, Shannon R, Zádor J, Jasper AW, Goldsmith CF, Burke MP. Comment on "When Rate Constants Are Not Enough". The Journal of Physical Chemistry. A. 120: 306-12. PMID 26701760 DOI: 10.1021/Acs.Jpca.5B06025 |
0.552 |
|
| 2016 |
Labbe NJ, Sivaramakrishnan R, Goldsmith CF, Georgievskii Y, Miller JA, Klippenstein SJ. Weakly Bound Free Radicals in Combustion: "Prompt" Dissociation of Formyl Radicals and Its Effect on Laminar Flame Speeds. The Journal of Physical Chemistry Letters. 7: 85-9. PMID 26655248 DOI: 10.1021/Acs.Jpclett.5B02418 |
0.443 |
|
| 2015 |
Harding LB, Klippenstein SJ. Comment on "A novel and facile decay path of Criegee intermediates by intramolecular insertion reactions via roaming transition states" [J. Chem. Phys. 142, 124312 (2015)]. The Journal of Chemical Physics. 143: 167101. PMID 26520558 DOI: 10.1063/1.4934801 |
0.346 |
|
| 2015 |
Louie MK, Francisco JS, Verdicchio M, Klippenstein SJ, Sinha A. Dimethylamine Addition to Formaldehyde Catalyzed by a Single Water Molecule: A Facile Route for Atmospheric Carbinolamine Formation and Potential Promoter of Aerosol Growth. The Journal of Physical Chemistry. A. PMID 26406105 DOI: 10.1021/Acs.Jpca.5B04887 |
0.432 |
|
| 2015 |
Goldsmith CF, Harding LB, Georgievskii Y, Miller JA, Klippenstein SJ. Temperature and Pressure-Dependent Rate Coefficients for the Reaction of Vinyl Radical with Molecular Oxygen. The Journal of Physical Chemistry. A. 119: 7766-79. PMID 25978112 DOI: 10.1021/Acs.Jpca.5B01088 |
0.466 |
|
| 2015 |
Burke MP, Goldsmith CF, Klippenstein SJ, Welz O, Huang H, Antonov IO, Savee JD, Osborn DL, Zádor J, Taatjes CA, Sheps L. Multiscale Informatics for Low-Temperature Propane Oxidation: Further Complexities in Studies of Complex Reactions. The Journal of Physical Chemistry. A. PMID 25946172 DOI: 10.1021/Acs.Jpca.5B01003 |
0.647 |
|
| 2015 |
Annesley CJ, Randazzo JB, Klippenstein SJ, Harding LB, Jasper AW, Georgievskii Y, Ruscic B, Tranter RS. Thermal Dissociation and Roaming Isomerization of Nitromethane: Experiment and Theory. The Journal of Physical Chemistry. A. PMID 25886024 DOI: 10.1021/Acs.Jpca.5B01563 |
0.452 |
|
| 2015 |
Klippenstein SJ, Miller JA, Jasper AW. Kinetics of Propargyl Radical Dissociation. The Journal of Physical Chemistry. A. 119: 7780-91. PMID 25871530 DOI: 10.1021/Acs.Jpca.5B01127 |
0.447 |
|
| 2015 |
Welz O, Burke MP, Antonov IO, Goldsmith CF, Savee JD, Osborn DL, Taatjes CA, Klippenstein SJ, Sheps L. New Insights into Low-Temperature Oxidation of Propane from Synchrotron Photoionization Mass Spectrometry and Multiscale Informatics Modeling. The Journal of Physical Chemistry. A. 119: 7116-29. PMID 25860187 DOI: 10.1021/Acs.Jpca.5B01008 |
0.639 |
|
| 2015 |
Sivaramakrishnan R, Michael JV, Harding LB, Klippenstein SJ. Resolving Some Paradoxes in the Thermal Decomposition Mechanism of Acetaldehyde. The Journal of Physical Chemistry. A. PMID 25793559 DOI: 10.1021/Acs.Jpca.5B01032 |
0.436 |
|
| 2015 |
Karwat DM, Wooldridge MS, Klippenstein SJ, Davis MJ. Effects of new Ab initio rate coefficients on predictions of species formed during n-butanol ignition and pyrolysis. The Journal of Physical Chemistry. A. 119: 543-51. PMID 25560388 DOI: 10.1021/Jp509279D |
0.314 |
|
| 2015 |
Nurkowski D, Klippenstein SJ, Georgievskii Y, Verdicchio M, Jasper AW, Akroyd J, Mosbach S, Kraft M. Ab initio variational transition state theory and master equation study of the reaction (OH)3SiOCH2+CH3⇌(OH)3SiOC2H5 Zeitschrift Fur Physikalische Chemie. 229: 691-708. DOI: 10.1515/Zpch-2014-0640 |
0.409 |
|
| 2015 |
Burke MP, Goldsmith CF, Georgievskii Y, Klippenstein SJ. Towards a quantitative understanding of the role of non-Boltzmann reactant distributions in low temperature oxidation Proceedings of the Combustion Institute. 35: 205-213. DOI: 10.1016/j.proci.2014.05.118 |
0.499 |
|
| 2015 |
Goldsmith CF, Burke MP, Georgievskii Y, Klippenstein SJ. Effect of non-thermal product energy distributions on ketohydroperoxide decomposition kinetics Proceedings of the Combustion Institute. 35: 283-290. DOI: 10.1016/j.proci.2014.05.006 |
0.516 |
|
| 2015 |
Merchant SS, Goldsmith CF, Vandeputte AG, Burke MP, Klippenstein SJ, Green WH. Understanding low-temperature first-stage ignition delay: Propane Combustion and Flame. 162: 3658-3673. DOI: 10.1016/J.Combustflame.2015.07.005 |
0.651 |
|
| 2015 |
Xing L, Li S, Wang Z, Yang B, Klippenstein SJ, Zhang F. Global uncertainty analysis for RRKM/master equation based kinetic predictions: A case study of ethanol decomposition Combustion and Flame. 162: 3427-3436. DOI: 10.1016/J.Combustflame.2015.06.006 |
0.417 |
|
| 2014 |
Jasper AW, Pelzer KM, Miller JA, Kamarchik E, Harding LB, Klippenstein SJ. Predictive a priori pressure-dependent kinetics. Science (New York, N.Y.). 346: 1212-5. PMID 25477457 DOI: 10.1126/Science.1260856 |
0.45 |
|
| 2014 |
Jasper AW, Kamarchik E, Miller JA, Klippenstein SJ. First-principles binary diffusion coefficients for H, H₂, and four normal alkanes + N₂. The Journal of Chemical Physics. 141: 124313. PMID 25273443 DOI: 10.1063/1.4896368 |
0.321 |
|
| 2014 |
Klippenstein SJ, Pande VS, Truhlar DG. Chemical kinetics and mechanisms of complex systems: a perspective on recent theoretical advances. Journal of the American Chemical Society. 136: 528-46. PMID 24283502 DOI: 10.1021/Ja408723A |
0.362 |
|
| 2014 |
Zhang P, Klippenstein SJ, Harding LB, Sun H, Law CK. Secondary channels in the thermal decomposition of monomethylhydrazine (CH3NHNH2) Rsc Advances. 4: 62951-62964. DOI: 10.1039/C4Ra13131B |
0.386 |
|
| 2014 |
Harding LB, Klippenstein SJ, Lischka H, Shepard R. Comparison of multireference configuration interaction potential energy surfaces for H + O2 → HO2: The effect of internal contraction Theoretical Chemistry Accounts. 133: 1-7. DOI: 10.1007/S00214-013-1429-6 |
0.341 |
|
| 2013 |
Welz O, Klippenstein SJ, Harding LB, Taatjes CA, Zádor J. Unconventional Peroxy Chemistry in Alcohol Oxidation: The Water Elimination Pathway. The Journal of Physical Chemistry Letters. 4: 350-4. PMID 26281722 DOI: 10.1021/Jz302004W |
0.301 |
|
| 2013 |
Jasper AW, Miller JA, Klippenstein SJ. Collision efficiency of water in the unimolecular reaction CH4 (+H2O) ⇆ CH3 + H (+H2O): one-dimensional and two-dimensional solutions of the low-pressure-limit master equation. The Journal of Physical Chemistry. A. 117: 12243-55. PMID 24144294 DOI: 10.1021/Jp409086W |
0.395 |
|
| 2013 |
Polino D, Klippenstein SJ, Harding LB, Georgievskii Y. Predictive theory for the addition and insertion kinetics of 1CH2 reacting with unsaturated hydrocarbons. The Journal of Physical Chemistry. A. 117: 12677-92. PMID 24093491 DOI: 10.1021/Jp406246Y |
0.479 |
|
| 2013 |
Georgievskii Y, Miller JA, Burke MP, Klippenstein SJ. Reformulation and solution of the master equation for multiple-well chemical reactions. The Journal of Physical Chemistry. A. 117: 12146-54. PMID 24053787 DOI: 10.1021/Jp4060704 |
0.634 |
|
| 2013 |
Cheikh Sid Ely S, Morales SB, Guillemin JC, Klippenstein SJ, Sims IR. Low temperature rate coefficients for the reaction CN + HC3N. The Journal of Physical Chemistry. A. 117: 12155-64. PMID 24047203 DOI: 10.1021/Jp406842Q |
0.395 |
|
| 2013 |
Moradi CP, Morrison AM, Klippenstein SJ, Goldsmith CF, Douberly GE. Propargyl + O2 reaction in helium droplets: entrance channel barrier or not? The Journal of Physical Chemistry. A. 117: 13626-35. PMID 24015722 DOI: 10.1021/Jp407652F |
0.441 |
|
| 2013 |
Klippenstein SJ, Harding LB, Glarborg P, Gao Y, Hu H, Marshall P. Rate constant and branching fraction for the NH2 + NO2 reaction. The Journal of Physical Chemistry. A. 117: 9011-22. PMID 23968399 DOI: 10.1021/Jp4068069 |
0.388 |
|
| 2013 |
Miller JA, Klippenstein SJ. Dissociation of propyl radicals and other reactions on a C3H7 potential. The Journal of Physical Chemistry. A. 117: 2718-27. PMID 23517024 DOI: 10.1021/Jp312712P |
0.378 |
|
| 2013 |
Miller JA, Klippenstein SJ. Determining phenomenological rate coefficients from a time-dependent, multiple-well master equation: "species reduction" at high temperatures. Physical Chemistry Chemical Physics : Pccp. 15: 4744-53. PMID 23435763 DOI: 10.1039/C3Cp44337J |
0.382 |
|
| 2013 |
Zhang P, Klippenstein SJ, Law CK. Ab initio kinetics for the decomposition of hydroxybutyl and butoxy radicals of n-butanol. The Journal of Physical Chemistry. A. 117: 1890-906. PMID 23394217 DOI: 10.1021/Jp400155Z |
0.449 |
|
| 2013 |
Burke MP, Klippenstein SJ, Harding LB. A quantitative explanation for the apparent anomalous temperature dependence of OH + HO2=H2O+O2 through multi-scale modeling Proceedings of the Combustion Institute. 34: 547-555. DOI: 10.1016/j.proci.2012.05.041 |
0.515 |
|
| 2012 |
Glowacki DR, Lockhart J, Blitz MA, Klippenstein SJ, Pilling MJ, Robertson SH, Seakins PW. Interception of excited vibrational quantum states by O2 in atmospheric association reactions. Science (New York, N.Y.). 337: 1066-9. PMID 22936771 DOI: 10.1126/Science.1224106 |
0.391 |
|
| 2012 |
Harding LB, Klippenstein SJ, Jasper AW. Separability of tight and roaming pathways to molecular decomposition. The Journal of Physical Chemistry. A. 116: 6967-82. PMID 22671970 DOI: 10.1021/Jp303581K |
0.378 |
|
| 2012 |
Miller JA, Klippenstein SJ. 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). Physical Chemistry Chemical Physics : Pccp. 14: 8431-3; discussion 8. PMID 22576047 DOI: 10.1039/C2Cp40303J |
0.355 |
|
| 2012 |
Sivaramakrishnan R, Michael JV, Harding LB, Klippenstein SJ. Shock tube explorations of roaming radical mechanisms: the decompositions of isobutane and neopentane. The Journal of Physical Chemistry. A. 116: 5981-9. PMID 22394380 DOI: 10.1021/Jp210959J |
0.332 |
|
| 2012 |
Goldsmith CF, Green WH, Klippenstein SJ. Role of O2 + QOOH in low-temperature ignition of propane. 1. Temperature and pressure dependent rate coefficients. The Journal of Physical Chemistry. A. 116: 3325-46. PMID 22250995 DOI: 10.1021/Jp210722W |
0.588 |
|
| 2012 |
Hansen N, Miller JA, Klippenstein SJ, Westmoreland PR, Kohse-Höinghaus K. Exploring formation pathways of aromatic compounds in laboratory-based model flames of aliphatic fuels Combustion, Explosion, and Shock Waves. 48: 508-515. DOI: 10.1134/S0010508212050024 |
0.35 |
|
| 2012 |
Wakelam V, Herbst E, Loison JC, Smith IWM, Chandrasekaran V, Pavone B, Adams NG, Bacchus-Montabonel MC, Bergeat A, Béroff K, Bierbaum VM, Chabot M, Dalgarno A, Van Dishoeck EF, Faure A, ... ... Klippenstein SJ, et al. A kinetic database for astrochemistry (KIDA) Astrophysical Journal, Supplement Series. 199. DOI: 10.1088/0067-0049/199/1/21 |
0.352 |
|
| 2012 |
Vuitton V, Yelle RV, Lavvas P, Klippenstein SJ. Rapid association reactions at low pressure: Impact on the formation of hydrocarbons on titan Astrophysical Journal. 744. DOI: 10.1088/0004-637X/744/1/11 |
0.449 |
|
| 2012 |
Burke MP, Chaos M, Ju Y, Dryer FL, Klippenstein SJ. Comprehensive H 2/O 2 kinetic model for high-pressure combustion International Journal of Chemical Kinetics. 44: 444-474. DOI: 10.1002/Kin.20603 |
0.737 |
|
| 2011 |
Narendrapurapu BS, Simmonett AC, Schaefer HF, Miller JA, Klippenstein SJ. Combustion chemistry: important features of the C3H5 potential energy surface, including allyl radical, propargyl + H2, allene + H, and eight transition states. The Journal of Physical Chemistry. A. 115: 14209-14. PMID 22032701 DOI: 10.1021/Jp206389Q |
0.381 |
|
| 2011 |
Klippenstein SJ, Georgievskii Y, Harding LB. Statistical theory for the kinetics and dynamics of roaming reactions. The Journal of Physical Chemistry. A. 115: 14370-81. PMID 22029474 DOI: 10.1021/Jp208347J |
0.47 |
|
| 2011 |
Zádor J, Klippenstein SJ, Miller JA. Pressure-dependent OH yields in alkene + HO2 reactions: a theoretical study. The Journal of Physical Chemistry. A. 115: 10218-25. PMID 21819062 DOI: 10.1021/Jp2059276 |
0.455 |
|
| 2011 |
Heazlewood BR, Maccarone AT, Andrews DU, Osborn DL, Harding LB, Klippenstein SJ, Jordan MJ, Kable SH. Near-threshold H/D exchange in CD₃CHO photodissociation. Nature Chemistry. 3: 443-8. PMID 21602858 DOI: 10.1038/Nchem.1052 |
0.329 |
|
| 2011 |
Sivaramakrishnan R, Su MC, Michael JV, Klippenstein SJ, Harding LB, Ruscic B. Shock tube and theoretical studies on the thermal decomposition of propane: evidence for a roaming radical channel. The Journal of Physical Chemistry. A. 115: 3366-79. PMID 21446707 DOI: 10.1021/Jp2006205 |
0.437 |
|
| 2011 |
Moses JI, Visscher C, Fortney JJ, Showman AP, Lewis NK, Griffith CA, Klippenstein SJ, Shabram M, Friedson AJ, Marley MS, Freedman RS. Disequilibrium carbon, oxygen, and nitrogen chemistry in the atmospheres of HD189733b and HD209458b Astrophysical Journal. 737. DOI: 10.1088/0004-637X/737/1/15 |
0.365 |
|
| 2011 |
Biennier L, Sabbah H, Klippenstein SJ, Chandrasekaran V, Sims IR, Rowe BR. Insights into the condensation of PAHsin the envelope of IRC +10216 Eas Publications Series. 46: 191-199. DOI: 10.1051/Eas/1146020 |
0.318 |
|
| 2011 |
Biennier L, Sabbah H, Chandrasekaran V, Klippenstein SJ, Sims IR, Rowe BR. Insights into the role of polycyclic aromatic hydrocarbon condensation in haze formation in Jupiter's atmosphere Astronomy and Astrophysics. 532. DOI: 10.1051/0004-6361/201116653 |
0.403 |
|
| 2011 |
Georgievskii Y, Klippenstein SJ. Long-Range Interaction Potential of Open Shell Atoms with Neutral Molecules : Application to the Calculation of the Rate Constant for the C2H(2Σ+)+O(3P) Reaction Proceedings of the International Astronomical Union. 7: 372-382. DOI: 10.1017/S1743921311025129 |
0.347 |
|
| 2011 |
Goldsmith CF, Klippenstein SJ, Green WH. Theoretical rate coefficients for allyl + HO2 and allyloxy decomposition Proceedings of the Combustion Institute. 33: 273-282. DOI: 10.1016/j.proci.2010.05.054 |
0.453 |
|
| 2011 |
Sivaramakrishnan R, Michael JV, Wagner AF, Dawes R, Jasper AW, Harding LB, Georgievskii Y, Klippenstein SJ. Roaming radicals in the thermal decomposition of dimethyl ether: Experiment and theory Combustion and Flame. 158: 618-632. DOI: 10.1016/J.Combustflame.2010.12.017 |
0.638 |
|
| 2011 |
Klippenstein SJ, Harding LB, Glarborg P, Miller JA. The Role of NNH in NO Formation and Control Combustion and Flame. 158: 774-789. DOI: 10.1016/J.Combustflame.2010.12.013 |
0.343 |
|
| 2010 |
Yelle RV, Vuitton V, Lavvas P, Klippenstein SJ, Smith MA, Hörst SM, Cui J. Formation of NH3 and CH2NH in Titan's upper atmosphere. Faraday Discussions. 147: 31-49; discussion 83. PMID 21302541 DOI: 10.1039/C004787M |
0.372 |
|
| 2010 |
Sivaramakrishnan R, Su MC, Michael JV, Klippenstein SJ, Harding LB, Ruscic B. Rate constants for the thermal decomposition of ethanol and its bimolecular reactions with OH and D: reflected shock tube and theoretical studies. The Journal of Physical Chemistry. A. 114: 9425-39. PMID 20715882 DOI: 10.1021/Jp104759D |
0.478 |
|
| 2010 |
Skodje RT, Tomlin AS, Klippenstein SJ, Harding LB, Davis MJ. Theoretical validation of chemical kinetic mechanisms: combustion of methanol. The Journal of Physical Chemistry. A. 114: 8286-301. PMID 20701336 DOI: 10.1021/Jp1047002 |
0.451 |
|
| 2010 |
Tranter RS, Klippenstein SJ, Harding LB, Giri BR, Yang X, Kiefer JH. Experimental and theoretical investigation of the self-reaction of phenyl radicals. The Journal of Physical Chemistry. A. 114: 8240-61. PMID 20701334 DOI: 10.1021/Jp1031064 |
0.439 |
|
| 2010 |
Jasper AW, Klippenstein SJ, Harding LB. The effect of spin-orbit splitting on the association kinetics of barrierless halogen atom-hydrocarbon radical reactions. The Journal of Physical Chemistry. A. 114: 5759-68. PMID 20392102 DOI: 10.1021/Jp1015092 |
0.4 |
|
| 2010 |
Miller JA, Klippenstein SJ, Georgievskii Y, Harding LB, Allen WD, Simmonett AC. Reactions between resonance-stabilized radicals: propargyl + allyl. The Journal of Physical Chemistry. A. 114: 4881-90. PMID 20121283 DOI: 10.1021/Jp910604B |
0.47 |
|
| 2010 |
Harding LB, Georgievskii Y, Klippenstein SJ. Roaming radical kinetics in the decomposition of acetaldehyde. The Journal of Physical Chemistry. A. 114: 765-77. PMID 20038152 DOI: 10.1021/Jp906919W |
0.417 |
|
| 2010 |
Sivaramakrishnan R, Michael JV, Klippenstein SJ. Direct observation of roaming radicals in the thermal decomposition of acetaldehyde. The Journal of Physical Chemistry. A. 114: 755-64. PMID 20017515 DOI: 10.1021/Jp906918Z |
0.431 |
|
| 2010 |
Klippenstein SJ, Georgievskii Y, McCall BJ. Temperature dependence of two key interstellar reactions of H(3)(+): O((3)P) + H(3)(+) and CO + H(3)(+). The Journal of Physical Chemistry. A. 114: 278-90. PMID 19856956 DOI: 10.1021/Jp908500H |
0.435 |
|
| 2010 |
Harding LB, Klippenstein SJ. Roaming radical pathways for the decomposition of alkanes. Journal of Physical Chemistry Letters. 1: 3016-3020. DOI: 10.1021/Jz101160U |
0.352 |
|
| 2010 |
Sabbah H, Biennier L, Klippenstein SJ, Sims IR, Rowe BR. Exploring the role of PAHs in the formation of soot: Pyrene dimerization Journal of Physical Chemistry Letters. 1: 2962-2967. DOI: 10.1021/Jz101033T |
0.373 |
|
| 2009 |
Kiefer JH, Gupte KS, Harding LB, Klippenstein SJ. Shock tube and theory investigation of cyclohexane and 1-hexene decomposition. The Journal of Physical Chemistry. A. 113: 13570-83. PMID 19842681 DOI: 10.1021/Jp905891Q |
0.389 |
|
| 2009 |
Klippenstein SJ, Harding LB, Ruscic B, Sivaramakrishnan R, Srinivasan NK, Su MC, Michael JV. Thermal decomposition of NH2OH and subsequent reactions: ab initio transition state theory and reflected shock tube experiments. The Journal of Physical Chemistry. A. 113: 10241-59. PMID 19722533 DOI: 10.1021/Jp905454K |
0.445 |
|
| 2009 |
Miller JA, Klippenstein SJ, Robertson SH, Pilling MJ, Green NJ. Detailed balance in multiple-well chemical reactions. Physical Chemistry Chemical Physics : Pccp. 11: 1128-37. PMID 19209353 DOI: 10.1039/B811312B |
0.394 |
|
| 2009 |
Gu X, Kaiser RI, Mebel AM, Kislov VV, Klippenstein SJ, Harding LB, Liang MC, Yung YL. A crossed molecular beams study on the formation of the exotic cyanoethynyl radical in titan's atmosphere Astrophysical Journal. 701: 1797-1803. DOI: 10.1088/0004-637X/701/2/1797 |
0.382 |
|
| 2008 |
Giri BR, Kiefer JH, Xu H, Klippenstein SJ, Tranter RS. An experimental and theoretical high temperature kinetic study of the thermal unimolecular dissociation of fluoroethane Physical Chemistry Chemical Physics. 10: 6266-6273. PMID 18936851 DOI: 10.1039/B808168A |
0.417 |
|
| 2008 |
Miller JA, Senosiain JP, Klippenstein SJ, Georgievskii Y. Reactions over multiple, interconnected potential wells: unimolecular and bimolecular reactions on a C3H5 potential. The Journal of Physical Chemistry. A. 112: 9429-38. PMID 18714954 DOI: 10.1021/Jp804510K |
0.485 |
|
| 2008 |
Gannon KL, Blitz MA, Pilling MJ, Seakins PW, Klippenstein SJ, Harding LB. Kinetics and product branching ratios of the reaction of (1)CH2 with H2 and D2. The Journal of Physical Chemistry. A. 112: 9575-83. PMID 18714945 DOI: 10.1021/Jp803038S |
0.388 |
|
| 2008 |
Harding LB, Klippenstein SJ, Miller JA. Kinetics of CH + N2 revisited with multireference methods. The Journal of Physical Chemistry. A. 112: 522-32. PMID 18171038 DOI: 10.1021/Jp077526R |
0.473 |
|
| 2008 |
Srinivasan NK, Su MC, Michael JV, Jasper AW, Klippenstein SJ, Harding LB. Thermal decomposition of CF3 and the reaction of CF2 + OH --> CF2O + H. The Journal of Physical Chemistry. A. 112: 31-7. PMID 18062678 DOI: 10.1021/jp076344u |
0.342 |
|
| 2007 |
Hansen N, Klippenstein SJ, Westmoreland PR, Kasper T, Kohse-Höinghaus K, Wang J, Cool TA. A combined ab initio and photoionization mass spectrometric study of polyynes in fuel-rich flames. Physical Chemistry Chemical Physics : Pccp. 10: 366-74. PMID 18174978 DOI: 10.1039/B711578D |
0.322 |
|
| 2007 |
Golubeva AA, Nemukhin AV, Klippenstein SJ, Harding LB, Krylov AI. Performance of the spin-flip and multireference methods for bond breaking in hydrocarbons: a benchmark study. The Journal of Physical Chemistry. A. 111: 13264-71. PMID 18004832 DOI: 10.1021/Jp0764079 |
0.329 |
|
| 2007 |
Jasper AW, Klippenstein SJ, Harding LB. Secondary kinetics of methanol decomposition: theoretical rate coefficients for 3CH2 + OH, 3CH2 + 3CH2, and 3CH2 + CH3. The Journal of Physical Chemistry. A. 111: 8699-707. PMID 17696414 DOI: 10.1021/Jp0736950 |
0.384 |
|
| 2007 |
Knepp AM, Meloni G, Jusinski LE, Taatjes CA, Cavallotti C, Klippenstein SJ. Theory, measurements, and modeling of OH and HO2 formation in the reaction of cyclohexyl radicals with O2. Physical Chemistry Chemical Physics : Pccp. 9: 4315-31. PMID 17687479 DOI: 10.1039/B705934E |
0.473 |
|
| 2007 |
Georgievskii Y, Miller JA, Klippenstein SJ. Association rate constants for reactions between resonance-stabilized radicals: C3H3 + C3H3, C3H3 + C3H5, and C3H5 + C3H5. Physical Chemistry Chemical Physics : Pccp. 9: 4259-68. PMID 17687474 DOI: 10.1039/B703261G |
0.45 |
|
| 2007 |
Harding LB, Klippenstein SJ, Jasper AW. Ab initio methods for reactive potential surfaces. Physical Chemistry Chemical Physics : Pccp. 9: 4055-70. PMID 17687458 DOI: 10.1039/B705390H |
0.364 |
|
| 2007 |
Sabbah H, Biennier L, Sims IR, Georgievskii Y, Klippenstein SJ, Smith IW. Understanding reactivity at very low temperatures: the reactions of oxygen atoms with alkenes. Science (New York, N.Y.). 317: 102-5. PMID 17615352 DOI: 10.1126/Science.1142373 |
0.46 |
|
| 2007 |
Greenwald EE, North SW, Georgievskii Y, Klippenstein SJ. A two transition state model for radical-molecule reactions: applications to isomeric branching in the OH-isoprene reaction. The Journal of Physical Chemistry. A. 111: 5582-92. PMID 17539617 DOI: 10.1021/Jp071412Y |
0.445 |
|
| 2007 |
You X, Wang H, Goos E, Sung CJ, Klippenstein SJ. Reaction kinetics of CO + HO(2) --> products: ab initio transition state theory study with master equation modeling. The Journal of Physical Chemistry. A. 111: 4031-42. PMID 17388389 DOI: 10.1021/Jp067597A |
0.456 |
|
| 2007 |
Harding LB, Klippenstein SJ, Georgievskii Y. On the combination reactions of hydrogen atoms with resonance-stabilized hydrocarbon radicals. The Journal of Physical Chemistry. A. 111: 3789-801. PMID 17388384 DOI: 10.1021/Jp0682309 |
0.469 |
|
| 2007 |
Georgievskii Y, Klippenstein SJ. Strange Kinetics of the C(2)H(6) + CN Reaction Explained. The Journal of Physical Chemistry. A. 111: 3802-11. PMID 17388379 DOI: 10.1021/Jp068430K |
0.476 |
|
| 2007 |
Jasper AW, Klippenstein SJ, Harding LB, Ruscic B. Kinetics of the reaction of methyl radical with hydroxyl radical and methanol decomposition. The Journal of Physical Chemistry. A. 111: 3932-50. PMID 17388366 DOI: 10.1021/Jp067585P |
0.487 |
|
| 2007 |
Estupiñán EG, Smith JD, Tezaki A, Klippenstein SJ, Taatjes CA. Measurements and modeling of DO2 formation in the reactions of C2D5 and C3D7 radicals with O2. The Journal of Physical Chemistry. A. 111: 4015-30. PMID 17388267 DOI: 10.1021/Jp067602A |
0.415 |
|
| 2007 |
Hansen N, Kasper T, Klippenstein SJ, Westmoreland PR, Law ME, Taatjes CA, Kohse-Höinghaus K, Wang J, Cool TA. Initial steps of aromatic ring formation in a laminar premixed fuel-rich cyclopentene flame. The Journal of Physical Chemistry. A. 111: 4081-92. PMID 17300183 DOI: 10.1021/Jp0683317 |
0.363 |
|
| 2007 |
Parker JK, Payne WA, Cody RJ, Nesbitt FL, Stief LJ, Klippenstein SJ, Harding LB. Direct measurement and theoretical calculation of the rate coefficient for Cl+CH3 in the range from T=202-298 K. The Journal of Physical Chemistry. A. 111: 1015-23. PMID 17253663 DOI: 10.1021/Jp066231V |
0.436 |
|
| 2007 |
Srinivasan NK, Michael JV, Harding LB, Klippenstein SJ. Experimental and theoretical rate constants for CH4 + O2 → CH3 + HO2 Combustion and Flame. 149: 104-111. DOI: 10.1016/J.Combustflame.2006.12.010 |
0.431 |
|
| 2006 |
Fernandez-Ramos A, Miller JA, Klippenstein SJ, Truhlar DG. Modeling the kinetics of bimolecular reactions. Chemical Reviews. 106: 4518-84. PMID 17091928 DOI: 10.1021/Cr050205W |
0.367 |
|
| 2006 |
Meloni G, Zou P, Klippenstein SJ, Ahmed M, Leone SR, Taatjes CA, Osborn DL. Energy-resolved photoionization of alkylperoxy radicals and the stability of their cations. Journal of the American Chemical Society. 128: 13559-67. PMID 17031970 DOI: 10.1021/Ja064556J |
0.399 |
|
| 2006 |
Miller JA, Klippenstein SJ. Master equation methods in gas phase chemical kinetics. The Journal of Physical Chemistry. A. 110: 10528-44. PMID 16956234 DOI: 10.1021/Jp062693X |
0.356 |
|
| 2006 |
Senosiain JP, Klippenstein SJ, Miller JA. Reaction of ethylene with hydroxyl radicals: a theoretical study. The Journal of Physical Chemistry. A. 110: 6960-70. PMID 16722710 DOI: 10.1021/Jp0566820 |
0.474 |
|
| 2006 |
Senosiain JP, Klippenstein SJ, Miller JA. Pathways and rate coefficients for the decomposition of vinoxy and acetyl radicals. The Journal of Physical Chemistry. A. 110: 5772-81. PMID 16640371 DOI: 10.1021/Jp054934R |
0.426 |
|
| 2006 |
Klippenstein SJ, Georgievskii Y, Harding LB. Predictive theory for the combination kinetics of two alkyl radicals. Physical Chemistry Chemical Physics : Pccp. 8: 1133-47. PMID 16633594 DOI: 10.1039/B515914H |
0.471 |
|
| 2006 |
Hansen N, Klippenstein SJ, Miller JA, Wang J, Cool TA, Law ME, Westmoreland PR, Kasper T, Kohse-Höinghaus K. Identification of C5Hx isomers in fuel-rich flames by photoionization mass spectrometry and electronic structure calculations. The Journal of Physical Chemistry. A. 110: 4376-88. PMID 16571041 DOI: 10.1021/Jp0569685 |
0.367 |
|
| 2006 |
Hansen N, Klippenstein SJ, Taatjes CA, Miller JA, Wang J, Cool TA, Yang B, Yang R, Wei L, Huang C, Wang J, Qi F, Law ME, Westmoreland PR. Identification and chemistry of C4H3 and C4H5 isomers in fuel-rich flames. The Journal of Physical Chemistry. A. 110: 3670-8. PMID 16526650 DOI: 10.1021/Jp056769L |
0.376 |
|
| 2005 |
Taatjes CA, Klippenstein SJ, Hansen N, Miller JA, Cool TA, Wang J, Law ME, Westmoreland PR. Synchrotron photoionization measurements of combustion intermediates: photoionization efficiency and identification of C3H2 isomers. Physical Chemistry Chemical Physics : Pccp. 7: 806-13. PMID 19791365 DOI: 10.1039/B417160H |
0.387 |
|
| 2005 |
Estupiñán EG, Klippenstein SJ, Taatjes CA. Measurements and modeling of HO2 formation in the reactions of n-C3H7 and i-C3H7 radicals with O2. The Journal of Physical Chemistry. B. 109: 8374-87. PMID 16851983 DOI: 10.1021/Jp046514S |
0.438 |
|
| 2005 |
Senosiain JP, Klippenstein SJ, Miller JA. The reaction of acetylene with hydroxyl radicals. The Journal of Physical Chemistry. A. 109: 6045-55. PMID 16833940 DOI: 10.1021/Jp050737G |
0.453 |
|
| 2005 |
Greenwald EE, North SW, Georgievskii Y, Klippenstein SJ. A two transition state model for radical-molecule reactions: a case study of the addition of OH to C2H4. The Journal of Physical Chemistry. A. 109: 6031-44. PMID 16833939 DOI: 10.1021/Jp058041A |
0.423 |
|
| 2005 |
Zou P, Klippenstein SJ, Osborn DL. The vinyl + NO reaction: determining the products with time-resolved Fourier transform spectroscopy. The Journal of Physical Chemistry. A. 109: 4921-9. PMID 16833839 DOI: 10.1021/Jp050093C |
0.425 |
|
| 2005 |
Matsumoto K, Klippenstein SJ, Tonokura K, Koshi M. Channel specific rate constants relevant to the thermal decomposition of disilane. The Journal of Physical Chemistry. A. 109: 4911-20. PMID 16833838 DOI: 10.1021/Jp044121N |
0.385 |
|
| 2005 |
Harding LB, Georgievskii Y, Klippenstein SJ. Predictive theory for hydrogen atom-hydrocarbon radical association kinetics. The Journal of Physical Chemistry. A. 109: 4646-56. PMID 16833805 DOI: 10.1021/Jp0508608 |
0.405 |
|
| 2005 |
Klippenstein SJ, Miller JA. The addition of hydrogen atoms to diacetylene and the heats of formation of i-C4H3 and n-C4H3. The Journal of Physical Chemistry. A. 109: 4285-95. PMID 16833758 DOI: 10.1021/Jp058017X |
0.395 |
|
| 2005 |
Georgievskii Y, Klippenstein SJ. Long-range transition state theory. The Journal of Chemical Physics. 122: 194103. PMID 16161559 DOI: 10.1063/1.1899603 |
0.397 |
|
| 2004 |
Jaeger TD, van Heijnsbergen D, Klippenstein SJ, von Helden G, Meijer G, Duncan MA. Vibrational spectroscopy and density functional theory of transition-metal ion-benzene and dibenzene complexes in the gas phase. Journal of the American Chemical Society. 126: 10981-91. PMID 15339184 DOI: 10.1021/Ja0477165 |
0.302 |
|
| 2004 |
Striebel F, Jusinski LE, Fahr A, Halpern JB, Klippenstein SJ, Taatjes CA. Kinetics of the reaction of vinyl radicals with NO: Ab initio theory, master equation predictions, and laser absorption measurements Phys. Chem. Chem. Phys.. 6: 2216-2223. DOI: 10.1039/B401163E |
0.426 |
|
| 2004 |
Miller JA, Klippenstein SJ. The H + C2H2(+M) ⇄ C2H3(+M) and H + C2H2(+M) ⇄ C2H5(+M) reactions: Electronic structure, variational transition-state theory, and solutions to a two-dimensional master equation Physical Chemistry Chemical Physics. 6: 1192-1202. DOI: 10.1039/B313645K |
0.468 |
|
| 2004 |
Miller JA, Klippenstein SJ. Some Observations Concerning Detailed Balance in Association/Dissociation Reactions Journal of Physical Chemistry A. 108: 8296-8306. DOI: 10.1021/Jp040287C |
0.403 |
|
| 2003 |
Clegg SM, Parsons BF, Klippenstein SJ, Osborn DL. Photodissociation dynamics of dicyclopropyl ketone at 193 nm: Isomerization of the cyclopropyl ligand Journal of Chemical Physics. 119: 7222-7236. DOI: 10.1063/1.1606445 |
0.39 |
|
| 2003 |
Georgievskii Y, Klippenstein SJ. Variable reaction coordinate transition state theory: Analytic results and application to the C2H3+H→C2H4 reaction Journal of Chemical Physics. 118: 5442-5455. DOI: 10.1063/1.1539035 |
0.433 |
|
| 2003 |
DeSain JD, Klippenstein SJ, Taatjes CA. Time-resolved measurements of OH and HO2 product formation in pulsed-photolytic chlorine atom initiated oxidation of neopentane Physical Chemistry Chemical Physics. 5: 1584-1592. DOI: 10.1039/B211452F |
0.413 |
|
| 2003 |
Georgievskii Y, Klippenstein SJ. Transition State Theory for Multichannel Addition Reactions: Multifaceted Dividing Surfaces Journal of Physical Chemistry A. 107: 9776-9781. DOI: 10.1021/Jp034564B |
0.404 |
|
| 2003 |
and JAM, Klippenstein SJ. The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential Journal of Physical Chemistry A. 107: 7783-7799. DOI: 10.1021/Jp030375H |
0.422 |
|
| 2003 |
DeSain JD, Klippenstein SJ, Miller aJA, Taatjes CA. Measurements, theory, and modeling of OH formation in ethyl + O2 and propyl + O2 reactions Journal of Physical Chemistry A. 107: 4415-4427. DOI: 10.1021/Jp0221946 |
0.403 |
|
| 2003 |
Desain JD, Klippenstein SJ, Taatjes CA, Hurley MD, Wallington TJ. Product Formation in the Cl-Initiated Oxidation of Cyclopropane Journal of Physical Chemistry A. 107: 1992-2002. DOI: 10.1021/Jp022120U |
0.366 |
|
| 2003 |
Miller JA, Klippenstein SJ. From the Multiple-Well Master Equation to Phenomenological Rate Coefficients: Reactions on a C3H4 Potential Energy Surface Journal of Physical Chemistry A. 107: 2680-2692. DOI: 10.1021/Jp0221082 |
0.458 |
|
| 2003 |
Klippenstein SJ. Chapter 2 - RRKM Theory and Its Implementation Comprehensive Chemical Kinetics. 39: 55-103. DOI: 10.1016/S0069-8040(03)80004-3 |
0.35 |
|
| 2002 |
Garner P, Anderson JT, Cox PB, Klippenstein SJ, Leslie R, Scardovi N. Development of an effective chiral auxiliary for hydroxyalkyl radicals. The Journal of Organic Chemistry. 67: 6195-209. PMID 12182661 DOI: 10.1021/Jo010880F |
0.335 |
|
| 2002 |
DeSain JD, Taatjes CA, Miller JA, Klippenstein SJ, Hahn DK. Infrared frequency-modulation probing of product formation in alkyl + O2 reactions. Part IV. Reactions of propyl and butyl radicals with O2. Faraday Discussions. 119: 101-120. PMID 11877987 DOI: 10.1039/B102237G |
0.427 |
|
| 2002 |
Klippenstein SJ, Miller JA. From the time-dependent, multiple-well master equation to phenomenological rate coefficients Journal of Physical Chemistry A. 106: 9267-9277. DOI: 10.1021/Jp021175T |
0.373 |
|
| 2002 |
Miller JA, Klippenstein SJ, Raffy C. Solution of Some One- and Two-Dimensional Master Equation Models for Thermal Dissociation: The Dissociation of Methane in the Low-Pressure Limit Journal of Physical Chemistry A. 106: 4904-4913. DOI: 10.1021/Jp0144698 |
0.328 |
|
| 2002 |
Davis aMJ, Klippenstein SJ. Geometric Investigation of Association/Dissociation Kinetics with an Application to the Master Equation for CH3 + CH3 ↔ C2H6 Journal of Physical Chemistry A. 106: 5860-5879. DOI: 10.1021/Jp014136A |
0.369 |
|
| 2001 |
Hahn DK, Klippenstein SJ, Miller JA. A theoretical analysis of the reaction between propargyl and molecular oxygen. Faraday Discussions. 119: 79-100. PMID 11878008 DOI: 10.1039/B102240G |
0.483 |
|
| 2001 |
Fang D, Harding LB, Klippenstein SJ, Miller JA. A direct transition state theory based analysis of the branching in NH2 + NO Faraday Discussions. 119: 207-222. PMID 11877992 DOI: 10.1039/B102235K |
0.485 |
|
| 2001 |
Forsythe KM, Gray SK, Klippenstein SJ, Hall GE. An ab initio molecular dynamics study of S0 ketene fragmentation Journal of Chemical Physics. 115: 2134-2145. DOI: 10.1063/1.1384455 |
0.371 |
|
| 2001 |
Taatjes CA, Klippenstein SJ. Kinetic Isotope Effects and Variable Reaction Coordinates in Barrierless Recombination Reactions Journal of Physical Chemistry A. 105: 8567-8578. DOI: 10.1021/Jp011632Q |
0.438 |
|
| 2001 |
Marcy TP, Diaz RR, Heard D, Leone SR, Harding LB, Klippenstein SJ. Theoretical and Experimental Investigation of the Dynamics of the Production of CO from the CH 3 + O and CD 3 + O Reactions Journal of Physical Chemistry A. 105: 8361-8369. DOI: 10.1021/Jp010961F |
0.409 |
|
| 2001 |
and JAM, Klippenstein SJ. The Recombination of Propargyl Radicals: Solving the Master Equation Journal of Physical Chemistry A. 105: 7254-7266. DOI: 10.1021/Jp0102973 |
0.379 |
|
| 2001 |
Thiesemann H, Clifford EP, Taatjes CA, Klippenstein SJ. Temperature dependence and deuterium kinetic isotope effects in the CH (CD) + C2H4 (C2D4) reaction between 295 and 726 K Journal of Physical Chemistry A. 105: 5393-5401. DOI: 10.1021/Jp0045641 |
0.346 |
|
| 2001 |
Miller JA, Klippenstein SJ. The reaction between ethyl and molecular oxygen II: Further analysis International Journal of Chemical Kinetics. 33: 654-668. DOI: 10.1002/Kin.1063 |
0.438 |
|
| 2000 |
Miller JA, Klippenstein SJ. Theoretical Considerations in the NH2 + NO Reaction Journal of Physical Chemistry A. 104: 2061-2069. DOI: 10.1021/Jp992836Y |
0.434 |
|
| 2000 |
Miller JA, Klippenstein SJ, Robertson SH. A Theoretical Analysis of the Reaction between Vinyl and Acetylene: Quantum Chemistry and Solution of the Master Equation Journal of Physical Chemistry A. 104: 7525-7536. DOI: 10.1021/Jp003193L |
0.411 |
|
| 2000 |
Klippenstein SJ, Harding LB. A summary of ``A direct transition state theory based study of methyl radical recombination kinetics'' Journal of Physical Chemistry A. 104: 2351-2354. DOI: 10.1021/Jp000120T |
0.459 |
|
| 2000 |
Klippenstein SJ, Yang C. Density functional theory predictions for the binding of transition metal cations to pi systems: from acetylene to coronene and tribenzocyclyne International Journal of Mass Spectrometry. 201: 253-267. DOI: 10.1016/S1387-3806(00)00221-9 |
0.323 |
|
| 1999 |
Cui Q, Morokuma K, Bowman JM, Klippenstein SJ. The spin-forbidden reaction CH(2Π)+N2→HCN+N(4S) revisited. II. Nonadiabatic transition state theory and application The Journal of Chemical Physics. 110: 9469-9482. DOI: 10.1063/1.478949 |
0.462 |
|
| 1999 |
Klippenstein SJ, Harding LB. A theoretical study of the kinetics of C2H3+H Physical Chemistry Chemical Physics. 1: 989-997. DOI: 10.1039/A808515C |
0.477 |
|
| 1999 |
Klippenstein SJ, Harding LB. A Direct Transition State Theory Based Study of Methyl Radical Recombination Kinetics Journal of Physical Chemistry A. 103: 9388-9398. DOI: 10.1021/Jp991574X |
0.452 |
|
| 1999 |
Yang C, Klippenstein SJ. Theory and Modeling of the Binding in Cationic Transition-Metal-Benzene Complexes Journal of Physical Chemistry A. 103: 1094-1103. DOI: 10.1021/Jp9835770 |
0.359 |
|
| 1999 |
Ryzhov V, Yang CN, Klippenstein SJ, Dunbar RC. Binding energies of chromium cations with fluorobenzenes from radiative association kinetics International Journal of Mass Spectrometry. 185: 913-923. DOI: 10.1016/S1387-3806(98)14271-9 |
0.338 |
|
| 1999 |
Miller JA, Klippenstein SJ. Angular momentum conservation in the O + OH O2 + H reaction International Journal of Chemical Kinetics. 31: 753-756. DOI: 10.1002/(Sici)1097-4601(1999)31:10<753::Aid-Jck9>3.0.Co;2-M |
0.422 |
|
| 1998 |
Sawilowsky EF, Klippenstein SJ. Transition-State Theory Based Modeling Of The Dynamics Of The O+(4S) + Co2Reaction Journal of Physical Chemistry A. 102: 9811-9818. DOI: 10.1021/Jp9820020 |
0.316 |
|
| 1998 |
Klippenstein SJ, Yang DL, Yu T, Kristyan S, Lin MC, Robertson SH. A Theoretical and Experimental Study of the CN + NO Association Reaction The Journal of Physical Chemistry A. 102: 6973-6980. DOI: 10.1021/Jp981946M |
0.373 |
|
| 1998 |
Ryzhov V, Yang YC, Klippenstein SJ, Dunbar RC. Temperature dependence of radiative association rates Journal of Physical Chemistry A. 102: 8865-8870. DOI: 10.1021/Jp9814092 |
0.375 |
|
| 1997 |
Kumaran SS, Su M, Lim KP, Michael JV, Klippenstein SJ, DiFelice J, Mudipalli PS, Kiefer JH, Dixon DA, Peterson KA. Experiments and Theory on the Thermal Decomposition of CHCl3and the Reactions of CCl2 The Journal of Physical Chemistry A. 101: 8653-8661. DOI: 10.1021/Jp971723G |
0.413 |
|
| 1996 |
Klippenstein SJ, East ALL, Allen WD. A high level ab initio map and direct statistical treatment of the fragmentation of singlet ketene Journal of Chemical Physics. 105: 118-140. DOI: 10.1063/1.471858 |
0.412 |
|
| 1996 |
Klippenstein SJ. A combined quantum chemical and transition state theory study of the C2H+2+CH4 reaction dynamics Journal of Chemical Physics. 104: 5437-5445. DOI: 10.1063/1.471783 |
0.371 |
|
| 1996 |
Klippenstein SJ, Yang YC, Ryzhov V, Dunbar RC. Theory and modeling of ion-molecule radiative association kinetics Journal of Chemical Physics. 104: 4502-4516. DOI: 10.1063/1.471201 |
0.412 |
|
| 1996 |
Truhlar DG, Garrett BC, Klippenstein SJ. Current Status of Transition-State Theory The Journal of Physical Chemistry. 100: 12771-12800. DOI: 10.1021/Jp953748Q |
0.355 |
|
| 1996 |
Dunbar RC, Klippenstein SJ, Hrušák J, Stöckigt D, Schwarz H. Binding energy of Al(C6H6)+ from analysis of radiative association kinetics Journal of the American Chemical Society. 118: 5277-5283. DOI: 10.1021/Ja953235X |
0.349 |
|
| 1996 |
Ryzhov V, Klippenstein SJ, Dunbar RC. Radiative association of NO+ with 3-pentanone: Rate, binding energy, and temperature dependence Journal of the American Chemical Society. 118: 5462-5468. DOI: 10.1021/Ja953183B |
0.384 |
|
| 1995 |
Yang CY, Klippenstein SJ. Comparisons between statistics, dynamics, and experiment for the H+O2→OH+O reaction Journal of Chemical Physics. 103: 7287-7298. DOI: 10.1063/1.470303 |
0.449 |
|
| 1995 |
Garner PP, Cox PB, Klippenstein SJ. Auxiliary Induced .rho.-Stereocontrol in Acetaloxyalkyl Radical Addition Reactions Journal of the American Chemical Society. 117: 4183-4184. DOI: 10.1021/Ja00119A040 |
0.367 |
|
| 1994 |
Klippenstein SJ, East ALL, Allen WD. A first principles theoretical determination of the rate constant for the dissociation of singlet ketene The Journal of Chemical Physics. 101: 9198-9201. DOI: 10.1063/1.468048 |
0.431 |
|
| 1994 |
Klippenstein SJ. Trajectory simulations for unimolecular dissociations with application to the dissociation of NCNO Journal of Chemical Physics. 101: 1996-2005. DOI: 10.1063/1.467709 |
0.348 |
|
| 1994 |
Yang C‐, Klippenstein SJ, Kress JD, Pack RT, Parker GA, Laganà A. Comparison of transition state theory with quantum scattering theory for the reaction Li+HF→LiF+H Journal of Chemical Physics. 100: 4917-4924. DOI: 10.1063/1.467211 |
0.423 |
|
| 1994 |
Klippenstein SJ. An Efficient Procedure For Evaluating The Number Of Available States Within A Variably Defined Reaction Coordinate Framework The Journal of Physical Chemistry. 98: 11459-11464. DOI: 10.1021/J100095A032 |
0.312 |
|
| 1993 |
Klippenstein SJ, Radivoyevitch T. A theoretical study of the dissociation of NO2 Journal of Chemical Physics. 99: 3644-3653. DOI: 10.1063/1.466162 |
0.405 |
|
| 1993 |
Klippenstein SJ, Kim Y. Variational statistical study of the CN+O2 reaction employing abinitio determined properties for the transition state Journal of Chemical Physics. 99: 5790-5799. DOI: 10.1063/1.465930 |
0.427 |
|
| 1993 |
Klippenstein SJ, Faulk JD, Dunbar RC. A combined theoretical and experimental study of the dissociation of benzene cation The Journal of Chemical Physics. 98: 243-256. DOI: 10.1063/1.464670 |
0.439 |
|
| 1992 |
Klippenstein SJ. Erratum: Variational optimizations in the Rice–Ramsperger–Kassel–Marcus theory calculations for unimolecular dissociations with no reverse barrier [J. Chem. Phys. 96, 367 (1992)] Journal of Chemical Physics. 96: 5558-5558. DOI: 10.1063/1.462908 |
0.325 |
|
| 1992 |
Klippenstein SJ. Variational optimizations in the Rice–Ramsperger–Kassel–Marcus theory calculations for unimolecular dissociations with no reverse barrier Journal of Chemical Physics. 96: 367-371. DOI: 10.1063/1.462472 |
0.395 |
|
| 1992 |
Klippenstein SJ, Kress JD. Comparison of variational Rice–Ramsperger–Kassel–Marcus theory with quantum scattering theory for the He+H+2 →HeH++H reaction Journal of Chemical Physics. 96: 8164-8170. DOI: 10.1063/1.462320 |
0.424 |
|
| 1992 |
Kress JD, Klippenstein SJ. Comparison of variational RRKM theory with quantum scattering theory for the Ne+H+2→NeH++H reaction Chemical Physics Letters. 195: 513-517. DOI: 10.1016/0009-2614(92)85554-N |
0.415 |
|
| 1991 |
Klippenstein SJ. A bond length reaction coordinate for unimolecular reactions. II. Microcanonical and canonical implementations with application to the dissociation of NCNO Journal of Chemical Physics. 94: 6469-6482. DOI: 10.1063/1.460276 |
0.415 |
|
| 1991 |
Zhang Y, Klippenstein SJ, Marcus RA. Intramolecular dynamics. I. Curvilinear normal modes, local modes, molecular anharmonic Hamiltonian, and application to benzene The Journal of Chemical Physics. 94: 7319-7334. DOI: 10.1063/1.460216 |
0.511 |
|
| 1991 |
Yu J, Klippenstein SJ. Variational calculation of the rate of dissociation of ethenone into methylene and carbon monoxide on an ab initio determined potential energy surface The Journal of Physical Chemistry. 95: 9882-9889. DOI: 10.1021/J100177A050 |
0.328 |
|
| 1990 |
Klippenstein SJ, Marcus RA. Application of unimolecular reaction rate theory for highly flexible transition states to the dissociation of CH2CO into CH2 and CO. II. Photofragment excitation spectra for vibrationally‐excited fragments The Journal of Chemical Physics. 93: 2418-2424. DOI: 10.1063/1.459023 |
0.567 |
|
| 1990 |
Klippenstein SJ. Implementation of RRKM theory for highly flexible transition states with a bond length as the reaction coordinate Chemical Physics Letters. 170: 71-77. DOI: 10.1016/0009-2614(90)87092-6 |
0.42 |
|
| 1988 |
Klippenstein SJ, Khundkar LR, Zewail AH, Marcus RA. Application of unimolecular reaction rate theory for highly flexible transition states to the dissociation of NCNO into NC and NO The Journal of Chemical Physics. 89: 4761-4770. DOI: 10.1063/1.455670 |
0.596 |
|
| 1988 |
Klippenstein SJ, Marcus RA. Unimolecular reaction rate theory for highly flexible transition states. 2. Conventional coordinate formulas for the various possible fragment combinations: miscellaneous topics The Journal of Physical Chemistry. 92: 5412-5417. DOI: 10.1021/J100330A018 |
0.578 |
|
| 1988 |
Klippenstein SJ, Marcus RA. Unimolecular reaction rate theory for highly flexible transition states: use of conventional coordinates The Journal of Physical Chemistry. 92: 3105-3109. DOI: 10.1021/J100322A020 |
0.592 |
|
| 1988 |
Lederman SM, Klippenstein SJ, Marcus R. Application of artificial intelligence methods to intramolecular dynamics calculations Chemical Physics Letters. 146: 7-12. DOI: 10.1016/0009-2614(88)85040-1 |
0.513 |
|
| 1987 |
Klippenstein SJ, Marcus RA. High pressure rate constants for unimolecular dissociation/free radical recombination: Determination of the quantum correction via quantum Monte Carlo path integration The Journal of Chemical Physics. 87: 3410-3417. DOI: 10.1063/1.452985 |
0.551 |
|
| 1986 |
Klippenstein SJ, Babamov VK, Marcus RA. A test of two approximate two‐state treatments for the dynamics of H‐atom transfers between two heavy particles The Journal of Chemical Physics. 85: 1924-1930. DOI: 10.1063/1.451835 |
0.546 |
|
| 1986 |
Klippenstein SJ, Voth GA, Marcus RA. Iteratively determined effective Hamiltonians for the adiabatically reduced coupled equations approach to intramolecular dynamics calculations The Journal of Chemical Physics. 85: 5019-5026. DOI: 10.1063/1.451691 |
0.594 |
|
| 1986 |
Cave RJ, Klippenstein SJ, Marcus RA. A semiclassical model for orientation effects in electron transfer reactions The Journal of Chemical Physics. 84: 3089-3098. DOI: 10.1063/1.450290 |
0.503 |
|
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