☰

Lawrence Brook Harding - Publications

Affiliations: 
Chemical Dynamics in the Gas Phase Group Argonne National Laboratory, University of Chicago 
Tree Info Similar researchers PubMed Report error

147 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
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  0.362
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  0.444
2019 Bross DH, Yu HG, Harding LB, Ruscic B. Active Thermochemical Tables: The Partition Function of Hydroxymethyl (CHOH) Revisited. The Journal of Physical Chemistry. A. PMID 30998012 DOI: 10.1021/Acs.Jpca.9B02295  0.367
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  0.544
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  0.57
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  0.376
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  0.379
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  0.377
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  0.345
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  0.454
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  0.425
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  0.415
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  0.409
2014 Osborn DL, Vogelhuber KM, Wren SW, Miller EM, Lu YJ, Case AS, Sheps L, McMahon RJ, Stanton JF, Harding LB, Ruscic B, Lineberger WC. Electronic states of the quasilinear molecule propargylene (HCCCH) from negative ion photoelectron spectroscopy. Journal of the American Chemical Society. 136: 10361-72. PMID 25009990 DOI: 10.1021/Ja5039984  0.314
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  0.372
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  0.381
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  0.458
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  0.353
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  0.398
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  0.361
2012 Miller RL, Harding LB, Davis MJ, Gray SK. Bi-fidelity fitting and optimization. The Journal of Chemical Physics. 136: 074102. PMID 22360231 DOI: 10.1063/1.3684884  0.323
2012 Zhou DD, Han K, Zhang P, Harding LB, Davis MJ, Skodje RT. Theoretical determination of the rate coefficient for the HO2 + HO2 → H2O2+O2 reaction: adiabatic treatment of anharmonic torsional effects. The Journal of Physical Chemistry. A. 116: 2089-100. PMID 22304481 DOI: 10.1021/Jp209684S  0.494
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  0.452
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  0.391
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  0.427
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  0.336
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  0.467
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  0.413
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  0.419
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  0.389
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  0.452
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  0.426
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  0.336
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  0.35
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  0.411
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  0.386
2009 Shepard R, Bair RA, Eades RA, Wagner AF, Davis MJ, Harding LB, Dunning TH. Quantum chemical calculations using the floating point systems, Inc. Model 164 attached processor International Journal of Quantum Chemistry. 24: 613-622. DOI: 10.1002/Qua.560240865  0.66
2008 Zhang M, Harding LB, Gray SK, Rice SA. Quantum states of the endohedral fullerene Li@C60. The Journal of Physical Chemistry. A. 112: 5478-85. PMID 18491877 DOI: 10.1021/Jp801083M  0.378
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  0.308
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  0.366
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  0.362
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  0.389
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  0.473
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  0.467
2007 Guo Y, Harding LB, Wagner AF, Minkoff M, Thompson DL. Interpolating moving least-squares methods for fitting potential energy surfaces: an application to the H2CN unimolecular reaction. The Journal of Chemical Physics. 126: 104105. PMID 17362059 DOI: 10.1063/1.2698393  0.657
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  0.405
2007 Fan H, Harding LB, Pratt ST. Dissociative ionization of hot C3H5 radicals Molecular Physics. 105: 1517-1534. DOI: 10.1080/00268970701266794  0.356
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  0.42
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  0.453
2006 Bowman JM, Huang X, Harding LB, Carter S. The determination of molecular properties from MULTIMODE with an application to the calculation of Franck–Condon factors for photoionization of CF3to Molecular Physics. 104: 33-45. DOI: 10.1080/00268970500373296  0.34
2006 Medvedev DM, Harding LB, Gray SK. Methyl radical: Ab initio global potential surface, vibrational levels and partition function Molecular Physics. 104: 73-81. DOI: 10.1080/00268970500238663  0.412
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  0.412
2005 Michael JV, Su MC, Sutherland JW, Harding LB, Wagner AF. Rate constants for D + C2H4 → C2H3D + H at high temperature: Implications to the high pressure rate constant for H + C2H4 → C2H5 Proceedings of the Combustion Institute. 30: 965-973. DOI: 10.1016/j.proci.2004.08.213  0.564
2004 Townsend D, Lahankar SA, Lee SK, Chambreau SD, Suits AG, Zhang X, Rheinecker J, Harding LB, Bowman JM. The roaming atom: straying from the reaction path in formaldehyde decomposition. Science (New York, N.Y.). 306: 1158-61. PMID 15498970 DOI: 10.1126/Science.1104386  0.46
2004 Zhang X, Zou S, Harding LB, Bowman JM. A Global ab Initio Potential Energy Surface for Formaldehyde† The Journal of Physical Chemistry A. 108: 8980-8986. DOI: 10.1021/Jp048339L  0.381
2003 Lakin MJ, Troya D, Schatz GC, Harding LB. A quasiclassical trajectory study of the reaction OH+CO→H+CO 2 Journal of Chemical Physics. 119: 5848-5859. DOI: 10.1063/1.1602061  0.407
2003 Ho TS, Rabitz HA, Aoiz FJ, Banares L, Vázquez SA, Harding LB. Implementation of a fast analytic ground state potential energy surface for the N(2D)+H2 reaction Journal of Chemical Physics. 119: 3063-3070. DOI: 10.1063/1.1588632  0.425
2003 Michael JV, Su MC, Sutherland JW, Harding LB, Wagner AF. Rate constants for D + C2H2 → C2HD + H at high temperature: Implications to the high pressure rate constant for H + C2H2 → C2H3 Journal of Physical Chemistry A. 107: 10533-10543. DOI: 10.1021/Jp035170N  0.614
2002 Troya D, Lakin MJ, Schatz GC, Harding LB, González M. Quasiclassical trajectory study of energy and angular distributions for the H + CO2 → OH + CO reaction Journal of Physical Chemistry B. 106: 8148-8160. DOI: 10.1021/Jp0256950  0.318
2002 Su MC, Kumaran SS, Lim KP, Michael JV, Wagner AF, Harding LB, Fang DC. Rate constants, 1100 ≤ T ≤ 2000 K, for H + NO2 → OH + NO using two shock tube techniques: Comparison of theory to experiment Journal of Physical Chemistry A. 106: 8261-8270. DOI: 10.1021/Jp0141023  0.634
2002 Ruscic B, Wagner AF, Harding LB, Asher RL, Feller D, Dixon DA, Peterson KA, Song Y, Qian X, Ng CY, Liu J, Chen W, Schwenke DW. On the enthalpy of formation of hydroxyl radical and gas-phase bond dissociation energies of water and hydroxyl Journal of Physical Chemistry A. 106: 2727-2747. DOI: 10.1021/Jp013909S  0.605
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  0.471
2001 Lester MI, Pond BV, Marshall MD, Anderson DT, Harding LB, Wagner AF. Mapping the OH + CO-->HOCO reaction pathway through IR spectroscopy of the OH-CO reactant complex. Faraday Discussions. 373-85; discussion 4. PMID 11605276  0.619
2001 Hollebeek T, Ho TS, Rabitz HA, Harding LB. Construction of reproducing kernel Hilbert space potential energy surfaces for the 1 A″ and 1 A′ states of the reaction N(2D)+H2 Journal of Chemical Physics. 114: 3945-3948. DOI: 10.1063/1.1346639  0.422
2001 Harding LB, Troe J, Ushakov VG. Comment on "On the high pressure rate constants for the H/Mu + O2 addition reactions" by J. M. C. Marques and A.J.C. Varandas, Phys. Chem. Chem. Phys., 2001, 3, 505 Physical Chemistry Chemical Physics. 3: 2630-2631. DOI: 10.1039/B102050L  0.339
2001 Lester MI, Pond BV, Marshall MD, Anderson DT, Harding LB, Wagner AF. Mapping the OH + CO → HOCO reaction pathway through IR spectroscopy of the OH–CO reactant complex Faraday Discussions. 118: 373-385. DOI: 10.1039/B009421H  0.652
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  0.45
2001 Ruscic B, Feller D, Dixon DA, Peterson KA, Harding LB, Asher RL, Wagner AF. Evidence for a Lower Enthalpy of Formation of Hydroxyl Radical and a Lower Gas-Phase Bond Dissociation Energy of Water The Journal of Physical Chemistry A. 105: 1-4. DOI: 10.1021/Jp003711S  0.632
2001 Ruscic B, Feller D, Dixon DA, Peterson KA, Harding LB, Asher RL, Wagner AF. ChemInform Abstract: Evidence for a Lower Enthalpy of Formation of Hydroxyl Radical and a Lower Gas-Phase Bond Dissociation Energy of Water. Cheminform. 32: no-no. DOI: 10.1002/chin.200115014  0.555
2000 Lester MI, Pond BV, Anderson DT, Harding LB, Wagner AF. Exploring the OH+CO reaction coordinate via infrared spectroscopy of the OH-CO reactant complex Journal of Chemical Physics. 113: 9889-9892. DOI: 10.1063/1.1330235  0.62
2000 Harding LB, Maergoiz AI, Troe J, Ushakov VG. Statistical rate theory for the HO+O⇔HO2⇔H+O2 reaction system: SACM/CT calculations between 0 and 5000 K Journal of Chemical Physics. 113: 11019-11034. DOI: 10.1063/1.1314374  0.462
2000 Wu G-, Schatz GC, Lendvay G, Fang D-, Harding LB. Erratum: “A new potential surface and quasiclassical trajectory study of H+H2O→OH+H2” [J. Chem. Phys. 113, 3150 (2000)] Journal of Chemical Physics. 113: 7712-7712. DOI: 10.1063/1.1311968  0.327
2000 Wu GS, Schatz GC, Lendvay G, Fang DC, Harding LB. A new potential surface and quasiclassical trajectory study of H+H2O→OH+H2 Journal of Chemical Physics. 113: 3150-3161. DOI: 10.1063/1.1287329  0.475
2000 Pederson LA, Schatz GC, Hollebeek T, Ho T, Rabitz H, Harding LB. Potential Energy Surface of the à State of NH2and the Role of Excited States in the N(2D) + H2Reaction The Journal of Physical Chemistry A. 104: 2301-2307. DOI: 10.1021/Jp9924575  0.332
2000 Williams S, Harding LB, Stanton JF, Weisshaar JC. Barrier to methyl internal rotation of cis- and trans-2-methylvinoxy radicals in the X̃(2A″) and B̃(2A″) states: Experiment and theory Journal of Physical Chemistry A. 104: 9906-9913. DOI: 10.1021/Jp002431+  0.378
2000 Williams S, Harding LB, Stanton JF, Weisshaar JC. Barrier to Methyl Internal Rotation of 1-Methylvinoxy Radical in the X̃(2A‘ ‘) and B̃(2A‘ ‘) States: Experiment and Theory† Journal of Physical Chemistry A. 104: 10131-10138. DOI: 10.1021/Jp001009Q  0.388
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  0.408
2000 Michael J, Sutherland J, Harding L, Wagner A. Initiation in H2/O2: Rate constants for H2+O2→H+HO2 at high temperature Proceedings of the Combustion Institute. 28: 1471-1478. DOI: 10.1016/S0082-0784(00)80543-3  0.558
1999 Lee HS, McCoy AB, Harding LB, Carter CC, Miller TA. An empirical potential energy surface for the Ne-OH/D complexes Journal of Chemical Physics. 111: 10053-10060. DOI: 10.1063/1.480391  0.388
1999 Pederson LA, Schatz GC, Ho T, Hollebeek T, Rabitz H, Harding LB, Lendvay G. Potential energy surface and quasiclassical trajectory studies of the N(2D)+H2 reaction The Journal of Chemical Physics. 110: 9091-9100. DOI: 10.1063/1.478830  0.429
1999 Alagia M, Balucani N, Cartechini L, Casavecchia P, Volpi GG, Pederson LA, Schatz GC, Lendvay G, Harding LB, Hollebeek T, Ho T-, Rabitz H. Exploring the reaction dynamics of nitrogen atoms: A combined crossed beam and theoretical study of N(2D)+D2→ND+D Journal of Chemical Physics. 110: 8857-8860. DOI: 10.1063/1.478806  0.378
1999 Schatz GC, Wu G, Lendvay G, Fang DC, Harding LB. Reaction of H with highly vibrationally excited water: activated or not? Faraday Discussions. 113: 151-165. DOI: 10.1039/A901950B  0.457
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  0.472
1999 Harding LB, Stark H, Troe J, Ushakov VG. New studies of the unimolecular reaction NO2O+NO. Part 2. Relation between high pressure rate constants and potential parameters Physical Chemistry Chemical Physics. 1: 63-72. DOI: 10.1039/A806521G  0.414
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  0.399
1997 Schatz GC, Papaioannou A, Pederson LA, Harding LB, Hollebeek T, Ho TS, Rabitz HA. A global A-state potential surface for H2O: Influence of excited states on the O(1D)+H2 reaction Journal of Chemical Physics. 107: 2340-2350. DOI: 10.1063/1.474614  0.422
1997 Li Z, Apkarian VA, Harding LB. A theoretical study of solid hydrogens doped with atomic oxygen Journal of Chemical Physics. 106: 942-953. DOI: 10.1063/1.473174  0.419
1997 Carter S, Bowman JM, Harding LB. Ab initio calculations of force fields for H2CN and C1HCN and vibrational energies of H2CN Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 53: 1179-1188. DOI: 10.1016/S1386-1425(97)00010-3  0.309
1997 Wagner AF, Harding LB, Robertson SH, Wardlaw DM. The influence of hindered rotations on recombination/dissociation kinetics Berichte Der Bunsengesellschaft FüR Physikalische Chemie. 101: 391-399. DOI: 10.1002/bbpc.19971010311  0.525
1996 Ho TS, Hollebeek T, Rabitz H, Harding LB, Schatz GC. A global H2O potential energy surface for the reaction O(1D)+H2→OH+H Journal of Chemical Physics. 105: 10472-10486. DOI: 10.1063/1.472977  0.408
1996 Kiefer JH, Mudipalli PS, Wagner AF, Harding L. Importance of hindered rotations in the thermal dissociation of small unsaturated molecules: Classical formulation and application to HCN and HCCH Journal of Chemical Physics. 105: 8075-8096. DOI: 10.1063/1.472662  0.628
1996 Harding LB. A Theoretical Study of Reactions on the ClHCN Surface The Journal of Physical Chemistry. 100: 10123-10130. DOI: 10.1021/Jp960490A  0.465
1996 Kumaran SS, Su M, Lim KP, Michael JV, Wagner AF, Harding LB, Dixon DA. Ab InitioCalculations and Three Different Applications of Unimolecular Rate Theory for the Dissociations of CCl4, CFCl3, CF2Cl2, and CF3Cl The Journal of Physical Chemistry. 100: 7541-7549. DOI: 10.1021/Jp9600470  0.369
1995 Lendvay G, Schatz GC, Harding LB. Theoretical studies of collisional relaxation of highly excited SO2 in an Ar bath Faraday Discussions. 102: 389-403. DOI: 10.1039/Fd9950200389  0.443
1994 Ma Z, Liu K, Harding LB, Komotos M, Schatz GC. Differential cross sections for fine structure transitions in O(3P2)+Ar collisions Journal of Chemical Physics. 100: 8026-8039. DOI: 10.1063/1.466796  0.342
1993 Goldfield EM, Gray SK, Harding LB. Quantum dynamics of Renner–Teller vibronic coupling: The predissociation of HCO The Journal of Chemical Physics. 99: 5812-5827. DOI: 10.1063/1.465933  0.326
1993 Harding LB, Guadagnini R, Schatz GC. Theoretical studies of the reactions hydrogen atom + methylidyne .fwdarw. carbon + hydrogen and carbon + hydrogen .fwdarw. methylene using an ab initio global ground-state potential surface for methylene The Journal of Physical Chemistry. 97: 5472-5481. DOI: 10.1021/J100123A005  0.437
1993 Irdam EA, Kiefer JH, Harding LB, Wagner AF. The formaldehyde decomposition chain mechanism International Journal of Chemical Kinetics. 25: 285-303. DOI: 10.1002/Kin.550250408  0.652
1992 Kiefer JH, Sidhu SS, Kern RD, Xie K, Chen H, Harding LB. The Homogeneous Pyrolysis of Acetylene II: The High Temperature Radical Chain Mechanism Combustion Science and Technology. 82: 101-130. DOI: 10.1080/00102209208951815  0.403
1992 Kudla K, Koures AG, Harding LB, Schatz GC. A quasiclassical trajectory study of OH rotational excitation in OH+CO collisions using ab initio potential surfaces Journal of Chemical Physics. 96: 7465-7473. DOI: 10.1063/1.462397  0.399
1991 Harding LB. Theoretical studies of the hydrogen peroxide potential surface. 2. An ab initio, long-range, hydroxyl(2.PI.) + hydroxyl(2.PI.) potential The Journal of Physical Chemistry. 95: 8653-8660. DOI: 10.1021/J100175A044  0.372
1991 Koures AG, Harding LB. Ab initio examination of the electronic excitation spectrum of ethynyl radical The Journal of Physical Chemistry. 95: 1035-1040. DOI: 10.1021/J100156A004  0.403
1991 Forster R, Hippler H, Hoyermann K, Rohde G, Harding LB. REMPI mass spectrum of the OH radical in the gas phase Chemical Physics Letters. 183: 465-470. DOI: 10.1016/0009-2614(91)80160-Y  0.332
1989 Harding LB. Theoretical studies of the hydrogen peroxide potential surface. 1. An ab initio anharmonic force field The Journal of Physical Chemistry. 93: 8004-8013. DOI: 10.1021/J100361A010  0.422
1989 Harding LB, Wagner AF. Theoretical study of the reaction rates of OH+OH ⇔ H2O+O Symposium (International) On Combustion. 22: 983-989. DOI: 10.1016/S0082-0784(89)80107-9  0.57
1988 Dunning TH, Harding LB, Wagner AF, Schatz GC, Bowman JM. Theoretical studies of the energetics and dynamics of chemical reactions. Science (New York, N.Y.). 240: 453-9. PMID 17784067 DOI: 10.1126/Science.240.4851.453  0.722
1988 Walch SP, Harding LB. An improved long range potential for O(1D)+H2 Journal of Chemical Physics. 88: 7653-7661. DOI: 10.1063/1.454279  0.416
1988 Harding LB, Wagner AF. The reaction of atomic hydrogen with the formyl radical Symposium (International) On Combustion. 21: 721-728. DOI: 10.1016/S0082-0784(88)80304-7  0.559
1988 Ermler WC, Hsieh HC, Harding LB. Polyatomic surface fitting, vibrational-rotational analysis, expectation value and intensity program Computer Physics Communications. 51: 257-284. DOI: 10.1016/0010-4655(88)90076-8  0.373
1987 Nimlos MR, Harding LB, Ellison GB. The electronic states of Si2 and Si−2 as revealed by photoelectron spectroscopy Journal of Chemical Physics. 87: 5116-5124. DOI: 10.1063/1.453679  0.326
1987 Schatz GC, Fitzcharles MS, Harding LB. State-to-state chemistry with fast hydrogen atoms. Reaction and collisional excitation in H + CO2 Faraday Discussions of the Chemical Society. 84: 359-369. DOI: 10.1039/Dc9878400359  0.431
1986 Bowman JM, Bittman JS, Harding LB. Ab initio calculations of electronic and vibrational energies of HCO and HOC The Journal of Chemical Physics. 85: 911-921. DOI: 10.1063/1.451246  0.399
1986 Romanowski H, Lee K, Bowman JM, Harding LB. Coupled channel calculation of resonances in H+CO The Journal of Chemical Physics. 84: 4888-4893. DOI: 10.1063/1.449977  0.358
1986 Dunning TH, Harding LB, Bair RA, Eades RA, Shepard RL. Theoretical studies of the energetics and mechanisms of chemical reactions: Abstraction reactions Journal of Physical Chemistry. 90: 344-356. DOI: 10.1021/J100275A001  0.732
1985 Romanowski H, Bowman JM, Harding LB. Vibrational energy levels of formaldehyde The Journal of Chemical Physics. 82: 4155-4165. DOI: 10.1063/1.448858  0.366
1985 Wagner AF, Bowman JM, Harding LB. Inclusion and assessment of Renner–Teller coupling in transition state theory for Π states: Application to O(3P)+H2 The Journal of Chemical Physics. 82: 1866-1872. DOI: 10.1063/1.448370  0.634
1985 Maessen B, Wolfsberg M, Harding LB. A numerical test on the equivalence of intramolecular potential expansions in normal and valence displacement coordinates for water The Journal of Physical Chemistry. 89: 3324-3325. DOI: 10.1021/J100261A033  0.372
1985 Geiger LC, Schatz GC, Harding LB. A quasi-classical trajectory study of collisions of fast H atoms with CO using an accurate ab initio potential surface Chemical Physics Letters. 114: 520-525. DOI: 10.1016/0009-2614(85)85133-2  0.398
1985 Harding LB, Ermler WC. Polyatomic, anharmonic, vibrational–rotational analysis. Application to accurate ab initio results for formaldehyde Journal of Computational Chemistry. 6: 13-27. DOI: 10.1002/Jcc.540060105  0.395
1983 Scheiner S, Harding LB. Molecular orbital study of proton transfer in (H3NHOH2)+ The Journal of Physical Chemistry. 87: 1145-1153. DOI: 10.1021/J100230A010  0.35
1983 Harding LB. Theoretical studies of the potential surface for the reaction of atomic carbon(3P) + molecular hydrogen .fwdarw. CH2(3B1) The Journal of Physical Chemistry. 87: 441-446. DOI: 10.1021/J100226A014  0.39
1982 Harding LB, Schatz GC. An ab initio determination of the rate constant for H+H2CO →H2+HCO Journal of Chemical Physics. 76: 4296-4297. DOI: 10.1063/1.443472  0.376
1982 Harding LB, Schatz GC, Chiles RA. An ab initio determination of the rate constant for H2+C2H→H+C2H2 Journal of Chemical Physics. 76: 5172-5173. DOI: 10.1063/1.442821  0.467
1982 Harding LB, Wagner AF, Bowman JM, Schatz GC, Christoffel K. Ab initio calculation of the transition-state properties and addition rate constants for atomic hydrogen + acetylene and selected isotopic analogs The Journal of Physical Chemistry. 86: 4312-4327. DOI: 10.1021/J100219A009  0.624
1981 Harding LB. Ab Initio Studies Of (1,2)-Hydrogen Migrations In Open-Shell Hydrocarbons: Vinyl Radical, Ethyl Radical, And Triplet Methylcarbene Journal of the American Chemical Society. 103: 7469-7475. DOI: 10.1021/Ja00415A012  0.427
1981 Scheiner S, Harding LB. Proton transfers in hydrogen-bonded systems. 2. Electron correlation effects in diamminehydrogen(1+) Journal of the American Chemical Society. 103: 2169-2173. DOI: 10.1021/Ja00399A005  0.371
1981 Harding LB, Wagner AF. Theoretical studies on the reaction of atomic oxygen (O(3P)) with acetylene. II The Journal of Physical Chemistry. 90: 2974-2987. DOI: 10.1021/J100404A037  0.668
1981 Scheiner S, Harding LB. Proton transfers in hydrogen bonded systems. Electron correlation effects in (H3NHOH2)+ Chemical Physics Letters. 79: 39-42. DOI: 10.1016/0009-2614(81)85283-9  0.367
1981 HARDING LB, SCHLEGEL HB, KRISHNAN R, POPLE JA. ChemInform Abstract: MOELLER-PLESSET STUDY OF THE H4CO POTENTIAL ENERGY SURFACE Chemischer Informationsdienst. 12. DOI: 10.1002/Chin.198111085  0.316
1980 Harding LB, Goddard WA. The mechanism of the ene reaction of singlet oxygen with olefins Journal of the American Chemical Society. 102: 439-449. DOI: 10.1021/Ja00522A001  0.507
1980 Harding LB, Schlegel HB, Krishnan R, Pople JA. Moeller-Plesset study of the H4CO potential energy surface The Journal of Physical Chemistry. 84: 3394-3401. DOI: 10.1021/J100462A017  0.307
1978 Goddard WA, Harding LB. The Description of Chemical Bonding From AB Initio Calculations Annual Review of Physical Chemistry. 29: 363-396. DOI: 10.1146/Annurev.Pc.29.100178.002051  0.499
1978 Harding LB, Goddard WA. Mechanisms of gas-phase and liquid-phase ozonolysis Journal of the American Chemical Society. 100: 7180-7188. DOI: 10.1021/Ja00491A010  0.34
1978 Harding LB, Goddard WA. Mechanistic implications of the stereochemistry of singlet oxygen-olefin reactions Tetrahedron Letters. 19: 747-750. DOI: 10.1016/S0040-4039(01)85384-3  0.341
1978 Harding LB, Goddard WA. Methylene: ab initio vibronic analysis and reinterpretation of the spectroscopic and negative ion photoelectron experiments Chemical Physics Letters. 55: 217-220. DOI: 10.1016/0009-2614(78)87005-5  0.401
1977 Harding LB, Goddard WA. Ab initio theoretical results on the stability of cyclic ozone The Journal of Chemical Physics. 67: 2377. DOI: 10.1063/1.435076  0.436
1977 Harding LB, Goddard WA. Abinitiostudies on the singlet–triplet splitting of methylene (CH2) The Journal of Chemical Physics. 67: 1777-1779. DOI: 10.1063/1.435043  0.405
1977 Harding LB, Goddard WA. Intermediates in the chemiluminescent reaction of singlet oxygen with ethylene. Ab initio studies Journal of the American Chemical Society. 99: 4520-4523. DOI: 10.1021/Ja00455A061  0.468
1977 Davis JH, Goddard WA, Harding LB. Theoretical studies of the low-lying states of vinylidene Journal of the American Chemical Society. 99: 2919-2925. DOI: 10.1021/Ja00451A012  0.437
1977 Harding LB, Goddard WA. Ab initio theoretical studies of the Rydberg states of formaldehyde Journal of the American Chemical Society. 99: 677-683. DOI: 10.1021/Ja00445A003  0.476
1977 HARDING LB, GODDARD WAI. ChemInform Abstract: AB INITIO THEORETICAL STUDIES OF THE RYDBERG STATES OF FORMALDEHYDE Chemischer Informationsdienst. 8: no-no. DOI: 10.1002/Chin.197717042  0.372
1976 Harding LB, Goddard WA. The generalized valence bond description of the low-lying states of ketene Journal of the American Chemical Society. 98: 6093-6099. DOI: 10.1021/Ja00436A003  0.451
1975 Harding LB, Goddard WA. Generalized valence bond description of the valence states of formamide Journal of the American Chemical Society. 97: 6300-6305. DOI: 10.1021/Ja00855A002  0.446
1975 Harding LB, Goddard WA. Generalized valence bond description of the low-lying states of formaldehyde Journal of the American Chemical Society. 97: 6293-6299. DOI: 10.1021/Ja00855A001  0.45
1975 Staley RH, Harding LB, Goddard W, Beauchamp J. Triplet states of the amide group. Trapped electron spectra of formamide and related molecules Chemical Physics Letters. 36: 589-593. DOI: 10.1016/0009-2614(75)85345-0  0.406
Show low-probability matches.