Willams L Hase - Publications

Affiliations: 
Texas Tech University, Lubbock, TX 

176 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
2020 Malik A, Angel LA, Spezia R, Hase WL. Collisional dynamics simulations revealing fragmentation properties of Zn(ii)-bound poly-peptide. Physical Chemistry Chemical Physics : Pccp. 22: 14551-14559. PMID 32596702 DOI: 10.1039/D0Cp02463E  0.326
2020 Kaiser A, Jayee B, Yao Y, Ma X, Wester R, Hase WL. A Time-Dependent Perspective for the Intramolecular Couplings of the N-H Stretches of Protonated Tryptophan. The Journal of Physical Chemistry. A. PMID 32352296 DOI: 10.1021/Acs.Jpca.0C01611  0.412
2020 Jayee B, Hase WL. Nonstatistical Reaction Dynamics. Annual Review of Physical Chemistry. 71: 289-313. PMID 32312190 DOI: 10.1146/Annurev-Physchem-112519-110208  0.378
2020 Yao Y, Lakshmanan S, Pratihar S, Hase WL. Direct Dynamics Simulations of the Unimolecular Decomposition of the Randomly Excited CHO Criegee Intermediate. Comparison with CH + O Reaction Dynamics. The Journal of Physical Chemistry. A. PMID 32024358 DOI: 10.1021/Acs.Jpca.9B11513  0.449
2019 Jayee B, Malpathak S, Ma X, Hase WL. Is CHNC isomerization an intrinsic non-RRKM unimolecular reaction? The Journal of Chemical Physics. 151: 184110. PMID 31731854 DOI: 10.1063/1.5126805  0.351
2019 Lakshmanan S, Spada RFK, Machado FBC, Hase WL. Potential Energy Curves for Formation of the CH2O2 Criegee Intermediate on the 3CH2 + 3O2 Singlet and Triplet Potential Energy Surfaces. The Journal of Physical Chemistry. A. PMID 31536345 DOI: 10.1021/Acs.Jpca.9B07368  0.322
2019 Lakshmanan S, Pratihar S, Hase WL. Direct Dynamics Simulations of the CH + O Reaction on the Ground- and Excited-State Singlet Surfaces. The Journal of Physical Chemistry. A. PMID 31034236 DOI: 10.1021/Acs.Jpca.9B02656  0.335
2019 Macaluso V, Scuderi D, Crestoni ME, Fornarini S, Corinti D, Dalloz E, Martínez-Núñez E, Hase WL, Spezia R. L-Cysteine Modified by S-Sulfation: Consequence on Fragmentation Processes Elucidated by Tandem Mass Spectrometry and Chemical Dynamics Simulations. The Journal of Physical Chemistry. A. PMID 30945861 DOI: 10.1021/Acs.Jpca.9B01779  0.303
2019 Kim H, Bhandari HN, Pratihar S, Hase WL. Chemical Dynamics Simulation of Energy Transfer: Propylbenzene Cation and N Collisions. The Journal of Physical Chemistry. A. PMID 30794410 DOI: 10.1021/Acs.Jpca.9B00111  0.329
2019 Pratihar S, Nicola Barbosa Muniz MC, Ma X, Borges I, Hase WL. Pronounced changes in atomistic mechanisms for the Cl + CHI S2 reaction with increasing collision energy. Physical Chemistry Chemical Physics : Pccp. PMID 30633280 DOI: 10.1039/C8Cp06198J  0.449
2019 Xie J, Zhang J, Sun R, Wester R, Hase WL. Correlation between the velocity scattering angle and product relative translational energy for SN2 reactions. Comparison of experiments and direct dynamics simulations International Journal of Mass Spectrometry. 438: 115-123. DOI: 10.1016/J.Ijms.2019.01.003  0.343
2019 Bastian B, Carrascosa E, Kaiser A, Meyer J, Michaelsen T, Czakó G, Hase WL, Wester R. Dynamics of proton transfer from ArH+ to CO International Journal of Mass Spectrometry. 438: 175-185. DOI: 10.1016/J.Ijms.2018.12.004  0.407
2018 Ma X, Di Liberto G, Conte R, Hase WL, Ceotto M. A quantum mechanical insight into S2 reactions: Semiclassical initial value representation calculations of vibrational features of the Cl⋯CHCl pre-reaction complex with the VENUS suite of codes. The Journal of Chemical Physics. 149: 164113. PMID 30384681 DOI: 10.1063/1.5054399  0.394
2018 Malpathak S, Ma X, Hase WL. Addressing an instability in unrestricted density functional theory direct dynamics simulations. Journal of Computational Chemistry. PMID 30368835 DOI: 10.1002/Jcc.25604  0.336
2018 Paul AK, West NA, Winner JD, Bowersox RDW, North SW, Hase WL. Non-statistical intermolecular energy transfer from vibrationally excited benzene in a mixed nitrogen-benzene bath. The Journal of Chemical Physics. 149: 134101. PMID 30292226 DOI: 10.1063/1.5043139  0.313
2018 Macaluso V, Homayoon Z, Spezia R, Hase WL. Threshold for shattering fragmentation in collision-induced dissociation of the doubly protonated tripeptide TIK(H). Physical Chemistry Chemical Physics : Pccp. 20: 19744-19749. PMID 30039132 DOI: 10.1039/C8Cp02577K  0.312
2018 Liu X, Zhang J, Yang L, Hase WL. How a Solvent Molecule Affects Competing Elimination and Substitution Dynamics. Insight into Mechanism Evolution with Increased Solvation. Journal of the American Chemical Society. PMID 29968466 DOI: 10.1021/Jacs.8B04529  0.348
2018 Ma X, Yang N, Johnson MA, Hase WL. Anharmonic Densities of States for Vibrationally Excited I(HO), (HO), and I(HO). Journal of Chemical Theory and Computation. PMID 29944367 DOI: 10.1021/Acs.Jctc.8B00300  0.32
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  0.579
2018 Malpathak S, Ma X, Hase WL. Direct dynamics simulations of the unimolecular dissociation of dioxetane: Probing the non-RRKM dynamics. The Journal of Chemical Physics. 148: 164309. PMID 29716233 DOI: 10.1063/1.5024908  0.32
2018 Lakshmanan S, Pratihar S, Machado FBC, Hase WL. Direct Dynamics Simulation of the Thermal CH + O Reaction. Rate Constant and Product Branching Ratios. The Journal of Physical Chemistry. A. PMID 29697979 DOI: 10.1021/Acs.Jpca.8B01002  0.345
2018 Martin-Somer A, Martens J, Grzetic J, Hase WL, Oomens J, Spezia R. Unimolecular Fragmentation of Deprotonated Diproline [Pro-H]Studied by Chemical Dynamics Simulations and IRMPD Spectroscopy. The Journal of Physical Chemistry. A. PMID 29451797 DOI: 10.1021/Acs.Jpca.7B11873  0.303
2018 Ma X, Tan X, Hase WL. Effects of vibrational and rotational energies on the lifetime of the pre-reaction complex for the F−+ CH3I SN2 reaction International Journal of Mass Spectrometry. 429: 127-135. DOI: 10.1016/J.Ijms.2017.07.011  0.45
2017 Jeanvoine Y, Largo A, Hase WL, Spezia R. On the Gas Phase Synthesis of Protonated Glycine by Chemical Dynamics Simulations. The Journal of Physical Chemistry. A. PMID 29281287 DOI: 10.1021/Acs.Jpca.7B11622  0.392
2017 Pratihar S, Ma X, Xie J, Scott R, Gao E, Ruscic B, Aquino AJA, Setser DW, Hase WL. Post-transition state dynamics and product energy partitioning following thermal excitation of the F⋯HCH2CN transition state: Disagreement with experiment. The Journal of Chemical Physics. 147: 144301. PMID 29031273 DOI: 10.1063/1.4985894  0.453
2017 Kim H, Saha B, Pratihar S, Majumder M, Hase WL. Chemical Dynamics Simulations of Energy Transfer for Propylbenzene Cation and He Collisions. The Journal of Physical Chemistry. A. PMID 28926700 DOI: 10.1021/Acs.Jpca.7B07982  0.379
2017 Ma YT, Ma X, Li A, Guo H, Yang L, Zhang J, Hase WL. Potential energy surface stationary points and dynamics of the F(-) + CH3I double inversion mechanism. Physical Chemistry Chemical Physics : Pccp. PMID 28726900 DOI: 10.1039/C7Cp02998E  0.588
2017 Carrascosa E, Meyer J, Zhang J, Stei M, Michaelsen T, Hase WL, Yang L, Wester R. Imaging dynamic fingerprints of competing E2 and SN2 reactions. Nature Communications. 8: 25. PMID 28638140 DOI: 10.1038/S41467-017-00065-X  0.307
2017 Paul AK, Donzis D, Hase WL. Collisional Intermolecular Energy Transfer from a N2 Bath at Room Temperature to a Vibrationlly "Cold" C6F6 Molecule Using Chemical Dynamics Simulations. The Journal of Physical Chemistry. A. PMID 28485962 DOI: 10.1021/Acs.Jpca.7B00948  0.323
2017 Liu X, Xie J, Zhang J, Yang L, Hase WL. Steric Effects of Solvent Molecules on SN2 Substitution Dynamics. The Journal of Physical Chemistry Letters. PMID 28394615 DOI: 10.1021/Acs.Jpclett.7B00577  0.393
2017 Ma X, Hase WL. Perspective: chemical dynamics simulations of non-statistical reaction dynamics. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 375. PMID 28320906 DOI: 10.1098/Rsta.2016.0204  0.395
2017 Pratihar S, Ma X, Homayoon Z, Barnes GL, Hase WL. Direct Chemical Dynamics Simulations. Journal of the American Chemical Society. PMID 28118543 DOI: 10.1021/Jacs.6B12017  0.366
2017 Yang L, Zhang J, Xie J, Ma X, Zhang L, Zhao C, Hase WL. Competing E2 and SN2 Mechanisms for the F- + CH3CH2I Reaction. The Journal of Physical Chemistry. A. PMID 28094946 DOI: 10.1021/Acs.Jpca.6B09546  0.334
2016 Spezia R, Martin-Somer A, Macaluso V, Homayoon Z, Pratihar S, Hase WL. Unimolecular dissociation of peptides: statistical vs. non-statistical fragmentation mechanisms and time scales. Faraday Discussions. PMID 27711796 DOI: 10.1039/C6Fd00126B  0.341
2016 Homayoon Z, Pratihar S, Dratz EA, Snider R, Spezia R, Barnes GL, Macaluso V, Martin Somer A, Hase WL. Model Simulations of the Thermal Dissociation of the TIK(H(+))2 Tripeptide. Mechanisms and Kinetic Parameters. The Journal of Physical Chemistry. A. PMID 27673376 DOI: 10.1021/Acs.Jpca.6B05884  0.364
2016 Kim H, Paul AK, Pratihar S, Hase WL. Chemical Dynamics Simulations of Intermolecular Energy Transfer: Azulene + N2 Collisions. The Journal of Physical Chemistry. A. PMID 27182630 DOI: 10.1021/Acs.Jpca.6B00893  0.366
2016 Zhang J, Yang L, Xie J, Hase WL. Microsolvated F-(H2O) + CH3I SN2 Reaction Dynamics. An Insight into the Suppressed Formation of Solvated Products. The Journal of Physical Chemistry Letters. PMID 26821192 DOI: 10.1021/Acs.Jpclett.5B02780  0.366
2016 Martín-Sómer A, Yáñez M, Hase WL, Gaigeot MP, Spezia R. Post-Transition State Dynamics in Gas Phase Reactivity: Importance of Bifurcations and Rotational Activation. Journal of Chemical Theory and Computation. PMID 26820235 DOI: 10.1021/Acs.Jctc.5B01135  0.399
2016 Paul AK, Hase WL. A Zero Point Energy Constraint for Unimolecular Dissociation Reactions. Giving Trajectories Multiple Chances to Dissociate Correctly. The Journal of Physical Chemistry. A. PMID 26738691 DOI: 10.1021/Acs.Jpca.5B11352  0.347
2015 Zhang J, Xie J, Hase WL. Dynamics of the F- + CH3I → HF + CH2I- Proton Transfer Reaction. The Journal of Physical Chemistry. A. PMID 26473337 DOI: 10.1021/Acs.Jpca.5B08167  0.445
2015 Xie J, Otto R, Wester R, Hase WL. Chemical dynamics simulations of the monohydrated OH(-)(H2O) + CH3I reaction. Atomic-level mechanisms and comparison with experiment. The Journal of Chemical Physics. 142: 244308. PMID 26133429 DOI: 10.1063/1.4922451  0.432
2015 Ma X, Paul AK, Hase WL. Chemical Dynamics Simulations of Benzene Dimer Dissociation. The Journal of Physical Chemistry. A. 119: 6631-40. PMID 26024045 DOI: 10.1021/Acs.Jpca.5B03897  0.342
2015 Xie J, McClellan M, Sun R, Kohale SC, Govind N, Hase WL. Direct dynamics simulation of dissociation of the [CH3--I--OH]- ion-molecule complex. The Journal of Physical Chemistry. A. 119: 817-25. PMID 25574690 DOI: 10.1021/Jp511898Y  0.342
2015 Sun R, Davda CJ, Zhang J, Hase WL. Comparison of direct dynamics simulations with different electronic structure methods. F(-) + CH3I with MP2 and DFT/B97-1. Physical Chemistry Chemical Physics : Pccp. 17: 2589-97. PMID 25494478 DOI: 10.1039/C4Cp03589E  0.399
2015 Paul AK, Kohale SC, Hase WL. Bath Model for N2 + C6F6 Gas-Phase Collisions. Details of the Intermolecular Energy Transfer Dynamics Journal of Physical Chemistry C. 119: 14683-14691. DOI: 10.1021/Jp512931N  0.326
2015 Sun R, Xie J, Zhang J, Hase WL. The F-+CH3I → FCH3 +I- entrance channel potential energy surface Comparison of electronic structure methods International Journal of Mass Spectrometry. 377: 222-227. DOI: 10.1016/J.Ijms.2014.04.006  0.368
2014 Pratihar S, Kohale SC, Bhakta DG, Laskin J, Hase WL. Dynamics of energy transfer and soft-landing in collisions of protonated dialanine with perfluorinated self-assembled monolayer surfaces. Physical Chemistry Chemical Physics : Pccp. 16: 23769-78. PMID 25274280 DOI: 10.1039/C4Cp03535F  0.36
2014 Xie J, Otto R, Mikosch J, Zhang J, Wester R, Hase WL. Identification of atomic-level mechanisms for gas-phase X- + CH3Y SN2 reactions by combined experiments and simulations. Accounts of Chemical Research. 47: 2960-9. PMID 25120237 DOI: 10.1021/Ar5001764  0.428
2014 Paul AK, Kohale SC, Pratihar S, Sun R, North SW, Hase WL. A unified model for simulating liquid and gas phase, intermolecular energy transfer: N₂ + C₆F₆ collisions. The Journal of Chemical Physics. 140: 194103. PMID 24852526 DOI: 10.1063/1.4875516  0.336
2014 Sun R, Siebert MR, Xu L, Chambreau SD, Vaghjiani GL, Lischka H, Liu J, Hase WL. Direct dynamics simulation of the activation and dissociation of 1,5-dinitrobiuret (HDNB). The Journal of Physical Chemistry. A. 118: 2228-36. PMID 24571276 DOI: 10.1021/Jp5002622  0.383
2014 Nogueira JJ, Hase WL, Martínez-Núñez E. Understanding energy transfer in gas-surface collisions from gas-phase models Journal of Physical Chemistry C. 118: 2609-2621. DOI: 10.1021/Jp4117134  0.308
2013 Zhuang Y, Siebert MR, Hase WL, Kay KG, Ceotto M. Evaluating the Accuracy of Hessian Approximations for Direct Dynamics Simulations. Journal of Chemical Theory and Computation. 9: 54-64. PMID 26589009 DOI: 10.1021/Ct300573H  0.35
2013 Xie J, Kohale SC, Hase WL, Ard SG, Melko JJ, Shuman NS, Viggiano AA. Temperature dependence of the OH(-) + CH3I reaction kinetics. experimental and simulation studies and atomic-level dynamics. The Journal of Physical Chemistry. A. 117: 14019-27. PMID 24274119 DOI: 10.1021/Jp409347Z  0.383
2013 Zhang J, Lourderaj U, Sun R, Mikosch J, Wester R, Hase WL. Simulation studies of the Cl- + CH3I SN2 nucleophilic substitution reaction: comparison with ion imaging experiments. The Journal of Chemical Physics. 138: 114309. PMID 23534641 DOI: 10.1063/1.4795495  0.417
2013 Xie J, Sun R, Siebert MR, Otto R, Wester R, Hase WL. Direct dynamics simulations of the product channels and atomistic mechanisms for the OH(-) + CH3I reaction. Comparison with experiment. The Journal of Physical Chemistry. A. 117: 7162-78. PMID 23514259 DOI: 10.1021/Jp4008027  0.462
2013 Mikosch J, Zhang J, Trippel S, Eichhorn C, Otto R, Sun R, de Jong WA, Weidemüller M, Hase WL, Wester R. Indirect dynamics in a highly exoergic substitution reaction. Journal of the American Chemical Society. 135: 4250-9. PMID 23324058 DOI: 10.1021/Ja308042V  0.419
2013 Paranjothy M, Sun R, Zhuang Y, Hase WL. Direct chemical dynamics simulations: Coupling of classical and quasiclassical trajectories with electronic structure theory Wiley Interdisciplinary Reviews: Computational Molecular Science. 3: 296-316. DOI: 10.1002/Wcms.1132  0.458
2012 Siebert MR, Manikandan P, Sun R, Tantillo DJ, Hase WL. Gas-Phase Chemical Dynamics Simulations on the Bifurcating Pathway of the Pimaradienyl Cation Rearrangement: Role of Enzymatic Steering in Abietic Acid Biosynthesis. Journal of Chemical Theory and Computation. 8: 1212-22. PMID 26596738 DOI: 10.1021/Ct300037P  0.391
2012 Paranjothy M, Siebert MR, Hase WL, Bachrach SM. Mechanism of thiolate-disulfide exchange: addition-elimination or effectively S(N)2? Effect of a shallow intermediate in gas-phase direct dynamics simulations. The Journal of Physical Chemistry. A. 116: 11492-9. PMID 23116226 DOI: 10.1021/Jp307795J  0.401
2012 Sun R, Park K, de Jong WA, Lischka H, Windus TL, Hase WL. Direct dynamics simulation of dioxetane formation and decomposition via the singlet ·O-O-CH2-CH2· biradical: non-RRKM dynamics. The Journal of Chemical Physics. 137: 044305. PMID 22852616 DOI: 10.1063/1.4736843  0.331
2012 Spezia R, Cimas A, Gaigeot MP, Salpin JY, Song K, Hase WL. Collision induced dissociation of doubly-charged ions: Coulomb explosion vs. neutral loss in [Ca(urea)]2+ gas phase unimolecular reactivity via chemical dynamics simulations. Physical Chemistry Chemical Physics : Pccp. 14: 11724-36. PMID 22828785 DOI: 10.1039/C2Cp41379E  0.374
2012 Manikandan P, Hase WL. Comparisons of classical chemical dynamics simulations of the unimolecular decomposition of classical and quantum microcanonical ensembles. The Journal of Chemical Physics. 136: 184110. PMID 22583280 DOI: 10.1063/1.4714219  0.339
2012 Manikandan P, Zhang J, Hase WL. Chemical dynamics simulations of X- + CH3Y → XCH3 + Y- gas-phase S(N)2 nucleophilic substitution reactions. Nonstatistical dynamics and nontraditional reaction mechanisms. The Journal of Physical Chemistry. A. 116: 3061-80. PMID 22313150 DOI: 10.1021/Jp211387C  0.357
2012 Siebert MR, Aquino AJA, De Jong WA, Granucci G, Hase WL. Potential energy surface for dissociation including spin-orbit effects Molecular Physics. 110: 2599-2609. DOI: 10.1080/00268976.2012.725137  0.371
2012 West AC, Lynch JD, Sellner B, Lischka H, Hase WL, Windus TL. O + C 2H 4 potential energy surface: Excited states and biradicals at the multireference level Theoretical Chemistry Accounts. 131: 1-15. DOI: 10.1007/S00214-012-1123-0  0.34
2011 Yang L, Sun R, Hase WL. Use of Direct Dynamics Simulations to Determine Unimolecular Reaction Paths and Arrhenius Parameters for Large Molecules. Journal of Chemical Theory and Computation. 7: 3478-83. PMID 26598247 DOI: 10.1021/Ct200459V  0.402
2011 Park K, Engelkemier J, Persico M, Manikandan P, Hase WL. Algorithms for sampling a quantum microcanonical ensemble of harmonic oscillators at potential minima and conical intersections. The Journal of Physical Chemistry. A. 115: 6603-9. PMID 21598935 DOI: 10.1021/Jp110799M  0.335
2011 Siebert MR, Zhang J, Addepalli SV, Tantillo DJ, Hase WL. The need for enzymatic steering in abietic acid biosynthesis: gas-phase chemical dynamics simulations of carbocation rearrangements on a bifurcating potential energy surface. Journal of the American Chemical Society. 133: 8335-43. PMID 21548620 DOI: 10.1021/Ja201730Y  0.346
2011 Yang L, Sun R, Hase WL. Use of direct dynamics simulations to determine unimolecular reaction paths and Arrhenius parameters for large molecules Journal of Chemical Theory and Computation. 7: 3478-3483. DOI: 10.1021/ct200459v  0.302
2011 Jeanvoine Y, Gaigeot MP, Hase WL, Song K, Spezia R. Collision induced dissociation of protonated urea with N 2: Effects of rotational energy on reactivity and energy transfer via chemical dynamics simulations International Journal of Mass Spectrometry. 308: 289-298. DOI: 10.1016/J.Ijms.2011.07.029  0.387
2010 Sun L, Hase WL. Comparisons of classical and Wigner sampling of transition state energy levels for quasiclassical trajectory chemical dynamics simulations. The Journal of Chemical Physics. 133: 044313. PMID 20687656 DOI: 10.1063/1.3463717  0.369
2010 Zhang J, Hase WL. Electronic structure theory study of the F(-) + CH(3)I → FCH(3) + I(-) potential energy surface. The Journal of Physical Chemistry. A. 114: 9635-43. PMID 20443540 DOI: 10.1021/Jp1002337  0.325
2010 Sun L, Hase WL. Erratum: “Comparisons of classical and Wigner sampling of transition state energy levels for quasiclassical trajectory chemical dynamics simulations” [J. Chem. Phys. 133, 044313 (2010)] The Journal of Chemical Physics. 133: 119904. DOI: 10.1063/1.3489406  0.3
2010 Zhang J, Mikosch J, Trippel S, Otto R, Weidemüller M, Wester R, Hase WL. F- + CH3I → FCH3 + I- reaction dynamics. Nontraditional atomistic mechanisms and formation of a hydrogen-bonded complex Journal of Physical Chemistry Letters. 1: 2747-2752. DOI: 10.1021/Jz1010658  0.406
2010 Nogueira JJ, Vázquez SA, Lourderaj U, Hase WL, Martínez-Núñez E. Chemical dynamics simulations of CO2 in the ground and first excited bend states colliding with a perfluorinated self-assembled monolayer Journal of Physical Chemistry C. 114: 18455-18464. DOI: 10.1021/Jp103511G  0.336
2009 Barnes GL, Hase WL. Transition state analysis: Bent out of shape. Nature Chemistry. 1: 103-4. PMID 21378815 DOI: 10.1038/Nchem.193  0.405
2009 Barnes GL, Hase WL. Energy transfer, unfolding, and fragmentation dynamics in collisions of N-protonated octaglycine with an H-SAM surface. Journal of the American Chemical Society. 131: 17185-93. PMID 19929018 DOI: 10.1021/Ja904925P  0.343
2009 Spezia R, Salpin JY, Gaigeot MP, Hase WL, Song K. Protonated urea collision-induced dissociation. Comparison of experiments and chemical dynamics simulations. The Journal of Physical Chemistry. A. 113: 13853-62. PMID 19886650 DOI: 10.1021/Jp906482V  0.404
2009 Lourderaj U, Hase WL. Theoretical and computational studies of non-RRKM unimolecular dynamics. The Journal of Physical Chemistry. A. 113: 2236-53. PMID 19243125 DOI: 10.1021/Jp806659F  0.379
2009 Nogueira JJ, Vázquez SA, Mazyar OA, Hase WL, Perkins BG, Nesbitt DJ, Martínez-Núñez E. Dynamics of CO2 scattering off a perfluorinated self-assembled monolayer. Influence of the incident collision energy, mass effects, and use of different surface models. The Journal of Physical Chemistry. A. 113: 3850-65. PMID 19182968 DOI: 10.1021/Jp809756F  0.337
2009 Zhang J, Lourderaj U, Addepalli SV, de Jong WA, Hase WL. Quantum chemical calculations of the Cl- + CH3I --> CH3Cl + I- potential energy surface. The Journal of Physical Chemistry. A. 113: 1976-84. PMID 19115824 DOI: 10.1021/Jp808146C  0.367
2008 Mikosch J, Trippel S, Eichhorn C, Otto R, Lourderaj U, Zhang JX, Hase WL, Weidemüller M, Wester R. Imaging nucleophilic substitution dynamics. Science (New York, N.Y.). 319: 183-6. PMID 18187650 DOI: 10.1126/Science.1150238  0.437
2008 Lourderaj U, Park K, Hase WL. Classical trajectory simulations of post-transition state dynamics International Reviews in Physical Chemistry. 27: 361-403. DOI: 10.1080/01442350802045446  0.429
2008 Yang L, Mazyar OA, Lourderaj U, Wang J, Rodgers MT, Martínez-Núñez E, Addepalli SV, Hase WL. Chemical dynamics simulations of energy transfer in collisions of protonated peptide-ions with a perfluorinated alkylthiol self-assembled monolayer surface Journal of Physical Chemistry C. 112: 9377-9386. DOI: 10.1021/Jp712069B  0.331
2008 Tasić U, Day BS, Yan T, Morris JR, Hase WL. Chemical dynamics study of intrasurface hydrogen-bonding effects in gas-surface energy exchange and accommodation Journal of Physical Chemistry C. 112: 476-490. DOI: 10.1021/Jp074586O  0.332
2007 Vázquez SA, Morris JR, Rahaman A, Mazyar OA, Vayner G, Addepalli SV, Hase WL, Martínez-Núñez E. Inelastic scattering dynamics of Ar from a perfluorinated self-assembled monolayer surface. The Journal of Physical Chemistry. A. 111: 12785-94. PMID 17985856 DOI: 10.1021/Jp076431M  0.301
2007 López JG, Vayner G, Lourderaj U, Addepalli SV, Kato S, deJong WA, Windus TL, Hase WL. A direct dynamics trajectory study of F- + CH(3)OOH reactive collisions reveals a major non-IRC reaction path. Journal of the American Chemical Society. 129: 9976-85. PMID 17658801 DOI: 10.1021/Ja0717360  0.426
2007 Martínez-Núñez E, Rahaman A, Hase WL. Chemical dynamics simulations of CO2 scattering off a fluorinated self-assembled monolayer surface Journal of Physical Chemistry C. 111: 354-364. DOI: 10.1021/Jp064291V  0.32
2007 Park K, Song K, Hase WL. An ab initio direct dynamics simulation of protonated glycine surface-induced dissociation International Journal of Mass Spectrometry. 265: 326-336. DOI: 10.1016/J.Ijms.2007.03.009  0.317
2006 Vayner G, Addepalli SV, Song K, Hase WL. Post-transition state dynamics for propene ozonolysis: Intramolecular and unimolecular dynamics of molozonide. The Journal of Chemical Physics. 125: 014317. PMID 16863308 DOI: 10.1063/1.2206785  0.4
2006 Tasić US, Yan T, Hase WL. Dynamics of energy transfer in collisions of O(3P) atoms with a 1-decanethiol self-assembled monolayer surface. The Journal of Physical Chemistry. B. 110: 11863-77. PMID 16800489 DOI: 10.1021/Jp0611065  0.339
2006 Dong E, Setser DW, Hase WL, Song K. Comparison of levels of electronic structure theory in direct dynamics simulations of C2H5F → HF + C 2H 4 product energy partitioning Journal of Physical Chemistry A. 110: 1484-1490. DOI: 10.1021/jp052888p  0.304
2006 Cheon S, Song K, Hase WL. Central barrier recrossing dynamics of the Cl-+CD3Cl SN2 reaction Journal of Molecular Structure: Theochem. 771: 27-31. DOI: 10.1016/J.Theochem.2006.03.032  0.358
2006 Rahaman A, Hase WL, Song K, Wang J, Meroueh SO. Chemical Dynamics Simulations of Energy Transfer and Unimolecular Decomposition in Collision-Induced Dissociation (CID) and Surface-Induced Dissociation (SID) Principles of Mass Spectrometry Applied to Biomolecules. 379-432. DOI: 10.1002/047005042X.ch11  0.36
2005 Liu J, Song K, Hase WL, Anderson SL. Direct dynamics trajectory study of the reaction of formaldehyde cation with D2: vibrational and zero-point energy effects on quasiclassical trajectories. The Journal of Physical Chemistry. A. 109: 11376-84. PMID 16354024 DOI: 10.1021/Jp052615U  0.436
2005 Pomerantz AE, Camden JP, Chiou AS, Ausfelder F, Chawla N, Hase WL, Zare RN. Reaction products with internal energy beyond the kinematic limit result from trajectories far from the minimum energy path: an example from H + HBr --> H2 + Br. Journal of the American Chemical Society. 127: 16368-9. PMID 16305203 DOI: 10.1021/Ja055440A  0.361
2005 Martínez-Núñez E, Fernández-Ramos A, Vázquez SA, Marques JM, Xue M, Hase WL. Quasiclassical dynamics simulation of the collision-induced dissociation of Cr(CO)6 + with Xe. The Journal of Chemical Physics. 123: 154311. PMID 16252952 DOI: 10.1063/1.2044687  0.328
2004 Sun L, Hase WL. Ab initio direct dynamics trajectory simulation of C2H5F-->C2H4 + HF product energy partitioning. The Journal of Chemical Physics. 121: 8831-45. PMID 15527346 DOI: 10.1063/1.1799573  0.415
2004 Isa N, Gibson KD, Yan T, Hase W, Sibener SJ. Experimental and simulation study of neon collision dynamics with a 1-decanethiol monolayer. The Journal of Chemical Physics. 120: 2417-33. PMID 15268382 DOI: 10.1063/1.1635805  0.335
2004 Liu J, Song K, Hase WL, Anderson SL. Direct dynamics trajectory study of vibrational effects: can polanyi rules be generalized to a polyatomic system? Journal of the American Chemical Society. 126: 8602-3. PMID 15250683 DOI: 10.1021/Ja048635B  0.368
2004 Sun L, Chang E, Song K, Hase WL. Transition state dynamics and a QM/MM model for the Cl– + C2H5Cl SN2 reaction Canadian Journal of Chemistry. 82: 891-899. DOI: 10.1139/V04-082  0.351
2004 Yan T, Doubleday C, Hase WL. A PM3-SRP + Analytic Function Potential Energy Surface Model for O(3P) Reactions with Alkanes. Application to O(3P) + Ethane† The Journal of Physical Chemistry A. 108: 9863-9875. DOI: 10.1021/Jp048150+  0.349
2003 Wang Y, Hase WL, Song K. Direct dynamics study of N-protonated diglycine surface-induced dissociation. Influence of collision energy. Journal of the American Society For Mass Spectrometry. 14: 1402-12. PMID 14652188 DOI: 10.1016/J.Jasms.2003.08.014  0.334
2003 Liu J, Song K, Hase WL, Anderson SL. Direct dynamics study of energy transfer and collision-induced dissociation: Effects of impact energy, geometry, and reactant vibrational mode in H2CO+–Ne collisions The Journal of Chemical Physics. 119: 3040-3050. DOI: 10.1063/1.1588634  0.404
2003 Wang Y, Hase WL, Wang H. Trajectory studies of S[sub N]2 nucleophilic substitution. IX. Microscopic reaction pathways and kinetics for Cl[sup −]+CH[sub 3]Br The Journal of Chemical Physics. 118: 2688. DOI: 10.1063/1.1535890  0.402
2003 Yan T, Isa N, Gibson KD, Sibener SJ, Hase WL. Role of surface intramolecular dynamics in the efficiency of energy transfer in Ne atom collisions with a n-hexylthiolate self-assembled monolayer Journal of Physical Chemistry A. 107: 10600-10607. DOI: 10.1021/Jp035115E  0.343
2002 Sun L, Song K, Hase WL. A SN2 reaction that avoids its deep potential energy minimum. Science (New York, N.Y.). 296: 875-8. PMID 11988565 DOI: 10.1126/Science.1068053  0.485
2002 Mann DJ, Hase WL. Ab initio direct dynamics study of cyclopropyl radical ring-opening. Journal of the American Chemical Society. 124: 3208-9. PMID 11916395 DOI: 10.1021/Ja017343X  0.409
2002 Doubleday C, Li G, Hase WL. Dynamics of the biradical mediating vinylcyclopropane–cyclopentene rearrangement Physical Chemistry Chemical Physics. 4: 304-312. DOI: 10.1039/B107470A  0.427
2002 Yan T, Hase WL. Comparisons of Models for Simulating Energy Transfer in Ne-Atom Collisions with an Alkyl Thiolate Self-Assembled Monolayer† The Journal of Physical Chemistry B. 106: 8029-8037. DOI: 10.1021/Jp025902W  0.313
2001 Meroueh O, Hase WL. Effect of surface stiffness on the efficiency of surface-induced dissociation Physical Chemistry Chemical Physics. 3: 2306-2314. DOI: 10.1039/B100892G  0.312
2001 Song K, Hase WL. Anharmonic Semiclassical Variational Transition-State Theory Rate Constant Model for H Atom Association with Different Sites on the Diamond {111} Surface† The Journal of Physical Chemistry A. 105: 2453-2457. DOI: 10.1021/Jp003826W  0.361
2000 Meroueh O, Hase WL. Energy transfer pathways in the collisional activation of peptides International Journal of Mass Spectrometry. 201: 233-244. DOI: 10.1016/S1387-3806(00)00229-3  0.306
1999 Bolton K, Bernhard Schlegel H, Hase WL, Song K. An ab initio quasi-classical direct dynamics investigation of the F+C2H4→C2H3F+H product energy distributions Physical Chemistry Chemical Physics. 1: 999-1011. DOI: 10.1039/A808650H  0.399
1999 Mann DJ, Hase WL. Tribology Letters. 7: 153-159. DOI: 10.1023/A:1019121420468  0.36
1999 Bolton K, Hase WL, Doubleday C. A QM/MM Direct Dynamics Trajectory Investigation of Trimethylene Decomposition in an Argon Bath The Journal of Physical Chemistry B. 103: 3691-3698. DOI: 10.1021/Jp982988D  0.354
1999 Li G, Hase WL. Ab Initio Direct Dynamics Trajectory Study of the Cl-+ CH3Cl SN2 Reaction at High Reagent Translational Energy Journal of the American Chemical Society. 121: 7124-7129. DOI: 10.1021/Ja990607J  0.447
1998 Su T, Wang H, Hase WL. Trajectory Studies of SN2 Nucleophilic Substitution. 7. F-+ CH3Cl → FCH3+ Cl- The Journal of Physical Chemistry A. 102: 9819-9828. DOI: 10.1021/Jp982386U  0.429
1998 Mann DJ, Hase WL. Trajectory Studies of SN2 Nucleophilic Substitution. 6. Translational Activation of the Cl-+ CH3Cl Reaction The Journal of Physical Chemistry A. 102: 6208-6214. DOI: 10.1021/Jp9813591  0.386
1998 Bosio SB, Hase WL. Simulations of energy transfer in Cr(CO)6+ surface-induced dissociation International Journal of Mass Spectrometry and Ion Processes. 174: 1-9. DOI: 10.1016/S0168-1176(97)00286-3  0.321
1998 Bolton K, Hase WL, Schlegel H, Song K. A direct dynamics study of the F + C2H4 → C2H3F + H product energy distributions Chemical Physics Letters. 288: 621-627. DOI: 10.1016/S0009-2614(98)00274-7  0.401
1997 Bosio SBM, Hase WL. Energy transfer in rare gas collisions with self-assembled monolayers The Journal of Chemical Physics. 107: 9677-9686. DOI: 10.1063/1.475263  0.322
1997 Wang H, Goldfield EM, Hase WL. Quantum dynamical study of the Cl-+CH3Br SN2 reaction Journal of the Chemical Society, Faraday Transactions. 93: 737-746. DOI: 10.1039/A606061G  0.338
1997 Wang H, Hase WL. Kinetics of F-+ CH3Cl SN2 Nucleophilic Substitution Journal of the American Chemical Society. 119: 3093-3102. DOI: 10.1021/Ja962622J  0.317
1997 Hanley L, Lim H, Schultz DG, Wainhaus SB, de Sainte Claire P, Hase WL. Surface energy transfer by low energy polyatomic ion collisions Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions With Materials and Atoms. 125: 218-222. DOI: 10.1016/S0168-583X(96)00794-X  0.301
1996 Nizamov B, Setser DW, Wang H, Peslherbe GH, Hase WL. Quasiclassical trajectory calculations for the OH(X 2Π) and OD(X 2Π)+HBr reactions: Energy partitioning and rate constants The Journal of Chemical Physics. 105: 9897-9911. DOI: 10.1063/1.472855  0.419
1996 Peslherbe GH, Hase WL. Semiempirical MNDO, AM1, and PM3 direct dynamics trajectory studies of formaldehyde unimolecular dissociation The Journal of Chemical Physics. 104: 7882-7894. DOI: 10.1063/1.471504  0.361
1996 Doubleday, C, Bolton K, Peslherbe GH, Hase WL. Direct Dynamics Simulation of the Lifetime of Trimethylene Journal of the American Chemical Society. 118: 9922-9931. DOI: 10.1021/Ja962434T  0.397
1996 Peslherbe GH, Wang H, Hase WL. Trajectory Studies of SN2 Nucleophilic Substitution. 5. Semiempirical Direct Dynamics of Cl-- - -CH3Br Unimolecular Decomposition Journal of the American Chemical Society. 118: 2257-2266. DOI: 10.1021/Ja953120T  0.389
1996 Wang H, Hase WL. Reaction path Hamiltonian analysis of the dynamics for Cl− + CH3Br → ClCH3 + Br− SN2 nucleophilic substitution Chemical Physics. 212: 247-258. DOI: 10.1016/S0301-0104(96)00209-1  0.314
1995 Song K, Peslherbe GH, Hase WL, Dobbyn AJ, Stumpf M, Schinke R. Comparison of quantum and semiclassical variational transition state models for the HO2→H+O2microcanonical rate constant The Journal of Chemical Physics. 103: 8891-8900. DOI: 10.1063/1.470078  0.344
1994 Hase WL. Simulations of Gas-Phase Chemical Reactions: Applications to SN2 Nucleophilic Substitution. Science (New York, N.Y.). 266: 998-1002. PMID 17779941 DOI: 10.1126/Science.266.5187.998  0.315
1994 Peslherbe GH, Hase WL. A comparison of classical trajectory and statistical unimolecular rate theory calculations of Al3decomposition The Journal of Chemical Physics. 101: 8535-8553. DOI: 10.1063/1.468114  0.314
1994 Peslherbe GH, Hase WL. Analysis and extension of a model for constraining zero‐point energy flow in classical trajectory simulations The Journal of Chemical Physics. 100: 1179-1189. DOI: 10.1063/1.466648  0.312
1994 Wang H, Zhu L, Hase WL. A Model Multidimensional Analytic Potential Energy Function for the Cl- + CH3Br .fwdarw. ClCH3 + Br- Reaction The Journal of Physical Chemistry. 98: 1608-1619. DOI: 10.1021/J100057A013  0.319
1994 Chen W, Hase WL, Schlegel H. Ab initio classical trajectory study of H2CO→H2+CO dissociation Chemical Physics Letters. 228: 436-442. DOI: 10.1016/0009-2614(94)00939-2  0.342
1994 Hase WL, Zhu L. An analytic hindered rotor model for calculating microcanonical variational unimolecular rate constants from reaction path properties International Journal of Chemical Kinetics. 26: 407-419. DOI: 10.1002/Kin.550260404  0.34
1993 Hu X, Hase WL. Dependence of the chemical dynamics of intercluster association reactions on the strength of the solute–solvent intermolecular potential The Journal of Chemical Physics. 98: 7826-7837. DOI: 10.1063/1.464590  0.309
1993 Hase WL, Cho YJ. Trajectory studies of SN2 nucleophilic substitution. III. Dynamical stereochemistry and energy transfer pathways for the Cl−+CH3Cl association and direct substitution reactions The Journal of Chemical Physics. 98: 8626-8639. DOI: 10.1063/1.464470  0.354
1992 Hase WL, Darling CL, Zhu L. Dynamics of ion–molecule recombination. V. A study of energy transfer pathways The Journal of Chemical Physics. 96: 8295-8306. DOI: 10.1063/1.462333  0.312
1992 Cho YJ, Vande Linde SR, Zhu L, Hase WL. Trajectory studies ofSN2 nucleophilic substitution. II. Nonstatistical central barrier recrossing in the Cl−+CH3Cl system The Journal of Chemical Physics. 96: 8275-8287. DOI: 10.1063/1.462331  0.344
1992 Hu X, Hase WL. Effect of solvation on the dynamics of H + CH3 association Zeitschrift F�R Physik D Atoms, Molecules and Clusters. 25: 57-65. DOI: 10.1007/Bf01437520  0.316
1991 Hu X, Hase WL. Modification of the Duchovic–Hase–Schlegel potential energy function for H+CH3↔CH4. Comparison of canonical variational transition state theory, trajectory, and experimental association rate constants The Journal of Chemical Physics. 95: 8073-8082. DOI: 10.1063/1.461288  0.314
1990 Vande Linde SR, Hase WL. Trajectory studies of SN2 nucleophilic substitution. I. Dynamics of Cl−+CH3Cl reactive collisions The Journal of Chemical Physics. 93: 7962-7980. DOI: 10.1063/1.459326  0.419
1990 Cho SW, Hase WL, Swamy KN. A model analytic potential energy function for formyl radical decomposition The Journal of Physical Chemistry. 94: 7371-7377. DOI: 10.1021/J100382A012  0.316
1989 Lu D, Hase WL. Classical mechanics of intramolecular vibrational energy flow in benzene. V. Effect of zero‐point energy motion The Journal of Chemical Physics. 91: 7490-7497. DOI: 10.1063/1.457273  0.327
1989 Miller WH, Hase WL, Darling CL. A simple model for correcting the zero point energy problem in classical trajectory simulations of polyatomic molecules The Journal of Chemical Physics. 91: 2863-2868. DOI: 10.1063/1.456956  0.318
1989 Hu X, Hase WL. Properties of canonical variational transition state theory for association reactions without potential energy barriers The Journal of Physical Chemistry. 93: 6029-6038. DOI: 10.1021/J100353A020  0.314
1989 Hase WL, Hu X. A semi-empirical canonical variational transition state theory model for association reactions without potential energy barriers Chemical Physics Letters. 156: 115-118. DOI: 10.1016/0009-2614(89)87092-7  0.326
1988 Lu D, Hase WL. Classical mechanics of intramolecular vibrational energy flow in benzene. IV. Models with reduced dimensionality The Journal of Chemical Physics. 89: 6723-6735. DOI: 10.1063/1.455346  0.341
1988 Vande Linde SR, Hase WL. Dynamics of ion-molecule recombination IV. Li+ + (CH3)2O association Computer Physics Communications. 51: 17-34. DOI: 10.1016/0010-4655(88)90059-8  0.32
1988 Whyte AR, Lim KF, Gilbert RG, Hase WL. The calculation and interpretation of average collisional energy transfer parameters Chemical Physics Letters. 152: 377-381. DOI: 10.1016/0009-2614(88)80109-X  0.342
1987 Hase WL, Mondro SL, Duchovic RJ, Hirst DM. Thermal rate constant for hydrogen atom + methyl radical .fwdarw. methane recombination. 3. Comparison of experiment and canonical variational transition state theory Journal of the American Chemical Society. 109: 2916-2922. DOI: 10.1021/Ja00244A010  0.307
1987 Hase WL. Properties of variational transition states for association reactions Chemical Physics Letters. 139: 389-394. DOI: 10.1016/0009-2614(87)80579-1  0.32
1986 Lu D, Hase WL, Wolf RJ. The sensitivity of IVR in benzene to bend–stretch potential energy coupling The Journal of Chemical Physics. 85: 4422-4426. DOI: 10.1063/1.451787  0.359
1986 Hase WL. Unimolecular and intramolecular dynamics. Relationship to potential energy surface properties The Journal of Physical Chemistry. 90: 365-374. DOI: 10.1021/J100275A003  0.365
1986 Nyman G, Rynefors K, Hase WL. Trajectory study of energy partition in CF3CN → CF3 + CN dissociation dynamics Chemical Physics. 110: 27-39. DOI: 10.1016/0301-0104(86)85142-4  0.32
1985 Hase WL, Duchovic RJ. Thermal rate constant for H+CH3 → CH4 recombination. Comparison of quasiclassical trajectory and variational transition state theory The Journal of Chemical Physics. 83: 3448-3453. DOI: 10.1063/1.449149  0.331
1985 Duchovic RJ, Hase WL. A dynamical study of the H+CH3→CH4 recombination reaction The Journal of Chemical Physics. 82: 3599-3606. DOI: 10.1063/1.448918  0.361
1985 Swamy KN, Hase WL. The heavy‐atom effect in intramolecular vibrational energy transfera) The Journal of Chemical Physics. 82: 123-133. DOI: 10.1063/1.448785  0.344
1984 Duchovic RJ, Hase WL. Sensitivity of the H + CH3 → CH4 recombination rate constant to the shape of the CH stretching potential Chemical Physics Letters. 110: 474-477. DOI: 10.1016/0009-2614(84)87073-6  0.32
1982 Swamy KN, Hase WL. Dynamics of ion–molecule recombination. II. An alkali ion and a water molecule The Journal of Chemical Physics. 77: 3011-3021. DOI: 10.1063/1.444224  0.329
1982 Duchovic RJ, Hase WL, Bernhard Schlegel H, Frisch MJ, Raghavachari K. Ab initio potential energy curve for CH bond dissociation in methane Chemical Physics Letters. 89: 120-125. DOI: 10.1016/0009-2614(82)83386-1  0.328
1982 Hase WL, Buckowski DG. Dynamics of ethyl radical decomposition. II. Applicability of classical mechanics to large-molecule unimolecular reaction dynamics Journal of Computational Chemistry. 3: 335-343. DOI: 10.1002/Jcc.540030308  0.383
1981 Hase WL, Wolf RJ. Trajectory studies of model H–C–C→H+C = C dissociation. II. Angular momenta and energy partitioning and their relation to non‐RRKM dynamics The Journal of Chemical Physics. 75: 3809-3820. DOI: 10.1063/1.442526  0.404
1981 Hase WL, Bhalla KC. A classical trajectory study of the F+C2H4→C2H4F→H+C2H3F reaction dynamics The Journal of Chemical Physics. 75: 2807-2819. DOI: 10.1063/1.442353  0.412
1981 Hase WL, Feng D. Dynamics of ion solvation. Li++H2O→Li+(H2O)* The Journal of Chemical Physics. 75: 738-744. DOI: 10.1063/1.442114  0.314
1980 Wolf RJ, Hase WL. Quasiperiodic trajectories for a multidimensional anharmonic classical Hamiltonian excited above the unimolecular threshold The Journal of Chemical Physics. 73: 3779-3790. DOI: 10.1063/1.440607  0.328
1979 Hase WL. On the relationship between unimolecular lifetime and relative translational energy distributions Chemical Physics Letters. 67: 263-266. DOI: 10.1016/0009-2614(79)85159-3  0.314
1978 Hase WL, Mrowka G, Brudzynski RJ, Sloane CS. An analytic function describing the H+C2H4?C2H5 potential energy surface The Journal of Chemical Physics. 69: 3548-3562. DOI: 10.1063/1.437060  0.354
1978 Nagy PJ, Hase WL. Intramolecular vibrational energy relaxation in benzene Chemical Physics Letters. 54: 73-76. DOI: 10.1016/0009-2614(78)85667-X  0.33
1977 Sloane CS, Hase WL. On the dynamics of state selected unimolecular reactions: Chloroacetylene dissociation and predissociation The Journal of Chemical Physics. 66: 1523-1533. DOI: 10.1063/1.434116  0.393
1977 Sloane CS, Hase WL. Ethyl radical potential energy surface Faraday Discussions of the Chemical Society. 62: 210. DOI: 10.1039/Dc9776200210  0.34
1976 Hase WL, Feng D. Trajectory studies of unimolecular processes. II. Dynamics of chloroacetylene dissociation The Journal of Chemical Physics. 64: 651-655. DOI: 10.1063/1.432256  0.322
1974 Hase WL, Feng D. Classical trajectory study of the unimolecular decomposition of H–C≡C–Cl, H–C≡C–H, and Cl–C≡C–Cl The Journal of Chemical Physics. 61: 4690-4699. DOI: 10.1063/1.1681792  0.31
1972 Hase WL. Theoretical Critical Configuration for Ethane Decomposition and Methyl Radical Recombination The Journal of Chemical Physics. 57: 730-733. DOI: 10.1063/1.1678306  0.316
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