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Ahren W. Jasper, Ph.D. - Publications

Affiliations: 
2003 University of Minnesota, Twin Cities, Minneapolis, MN 
Area:
Theoretical and Computational Chemistry
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63 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 Jasper AW. Microcanonical Rate Constants for Unimolecular Reactions in the Low-Pressure Limit. The Journal of Physical Chemistry. A. 124: 1205-1226. PMID 31944118 DOI: 10.1021/Acs.Jpca.9B10693  0.359
2019 Hansen N, Moshammer K, Jasper AW. Isomer-Selective Detection of Keto-Hydroperoxides in the Low-Temperature Oxidation of Tetrahydrofuran. The Journal of Physical Chemistry. A. PMID 31483667 DOI: 10.1021/Acs.Jpca.9B07017  0.314
2019 Grinberg Dana A, Moore KB, Jasper AW, Green WH. Large Intermediates in Hydrazine Decomposition: A Theoretical Study of the NH and NH Potential Energy Surfaces. The Journal of Physical Chemistry. A. PMID 31046265 DOI: 10.1021/Acs.Jpca.9B02217  0.338
2019 Jasper AW, Davis MJ. Parameterization Strategies for Intermolecular Potentials for Predicting Trajectory-Based Collision Parameters. The Journal of Physical Chemistry. A. PMID 30950615 DOI: 10.1021/Acs.Jpca.9B01918  0.351
2018 Rousso AC, Hansen N, Jasper AW, Ju Y. Low-Temperature Oxidation of Ethylene by Ozone in a Jet-Stirred Reactor. The Journal of Physical Chemistry. A. PMID 30293425 DOI: 10.1021/Acs.Jpca.8B06556  0.31
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  0.368
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  0.307
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  0.411
2016 Nangia S, Jasper AW, Miller TF, Truhlar DG. Erratum: "Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method" [J. Chem. Phys. 120, 3586 (2004)]. The Journal of Chemical Physics. 144: 139901. PMID 27059592 DOI: 10.1063/1.4944694  0.619
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  0.374
2015 Jasper AW. Multidimensional Effects in Nonadiabatic Statistical Theories of Spin-Forbidden Kinetics: A Case Study of (3)O + CO → CO2. The Journal of Physical Chemistry. A. 119: 7339-51. PMID 25871914 DOI: 10.1021/Jp512942W  0.382
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  0.371
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  0.304
2015 Steill JD, Jasper AW, Chandler DW. Determination of the collisional energy transfer distribution responsible for the collision-induced dissociation of NO2 with Ar Chemical Physics Letters. 636: 1-14. DOI: 10.1016/J.Cplett.2015.06.035  0.381
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  0.323
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  0.314
2014 Jasper AW, Miller JA. Lennard-Jones parameters for combustion and chemical kinetics modeling from full-dimensional intermolecular potentials Combustion and Flame. 161: 101-110. DOI: 10.1016/J.Combustflame.2013.08.004  0.364
2013 Jasper AW, Dawes R. Non-Born-Oppenheimer molecular dynamics of the spin-forbidden reaction O(3P) + CO(X(1)Σ+) → CO2(X̃(1)Σg(+)). The Journal of Chemical Physics. 139: 154313. PMID 24160519 DOI: 10.1063/1.4825204  0.419
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  0.308
2013 Kamarchik E, Jasper AW. Anharmonic state counts and partition functions for molecules via classical phase space integrals in curvilinear coordinates. The Journal of Chemical Physics. 138: 194109. PMID 23697411 DOI: 10.1063/1.4804420  0.397
2013 Kamarchik E, Jasper AW. Anharmonic vibrational properties from intrinsic n-mode state densities Journal of Physical Chemistry Letters. 4: 2430-2435. DOI: 10.1021/Jz401181Q  0.342
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  0.356
2011 Jasper AW, Miller JA. Theoretical unimolecular kinetics for CH4 + M ⇄ CH3 + H + M in eight baths, M = He, Ne, Ar, Kr, H2, N2, CO, and CH4. The Journal of Physical Chemistry. A. 115: 6438-55. PMID 21598912 DOI: 10.1021/Jp200048N  0.338
2011 Wang XG, Carrington T, Dawes R, Jasper AW. The vibration-rotation-tunneling spectrum of the polar and T-shaped-N-in isomers of (NNO)2 Journal of Molecular Spectroscopy. 268: 53-65. DOI: 10.1016/J.Jms.2011.03.017  0.352
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  0.327
2010 Li A, Xie D, Dawes R, Jasper AW, Ma J, Guo H. Global potential energy surface, vibrational spectrum, and reaction dynamics of the first excited (Ã (2)A(')) state of HO(2). The Journal of Chemical Physics. 133: 144306. PMID 20949999 DOI: 10.1063/1.3490642  0.41
2010 Dawes R, Wang XG, Jasper AW, Carrington T. Nitrous oxide dimer: a new potential energy surface and rovibrational spectrum of the nonpolar isomer. The Journal of Chemical Physics. 133: 134304. PMID 20942536 DOI: 10.1063/1.3494542  0.412
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  0.316
2010 Dawes R, Jasper AW, Tao C, Richmond C, Mukarakate C, Kableand SH, Reid SA. Theoretical and experimental spectroscopy of the S2 state of CHF and CDF: Dynamically weighted multireference configuration interaction calculations for high-lying electronic states Journal of Physical Chemistry Letters. 1: 641-646. DOI: 10.1021/Jz900380A  0.465
2010 Binder AJ, Dawes R, Jasper AW, Camden JP. The role of excited electronic states in hypervelocity collisions: Enhancement of the O(3P) + HCl → OCl + H reaction channel Journal of Physical Chemistry Letters. 1: 2940-2945. DOI: 10.1021/Jz1011059  0.428
2009 Zádor J, Jasper AW, Miller JA. The reaction between propene and hydroxyl. Physical Chemistry Chemical Physics : Pccp. 11: 11040-53. PMID 19924340 DOI: 10.1039/B915707G  0.386
2009 Bonhommeau D, Valero R, Truhlar DG, Jasper AW. Coupled-surface investigation of the photodissociation of NH3(A): effect of exciting the symmetric and antisymmetric stretching modes. The Journal of Chemical Physics. 130: 234303. PMID 19548723 DOI: 10.1063/1.3132222  0.532
2009 Jasper AW, Miller JA. Collisional energy transfer in unimolecular reactions: direct classical trajectories for CH4 <--> CH3 + H in helium. The Journal of Physical Chemistry. A. 113: 5612-9. PMID 19419224 DOI: 10.1021/Jp900802F  0.365
2008 Valero R, Truhlar DG, Jasper AW. Adiabatic states derived from a spin-coupled diabatic transformation: semiclassical trajectory study of photodissociation of HBr and the construction of potential curves for LiBr+. The Journal of Physical Chemistry. A. 112: 5756-69. PMID 18529041 DOI: 10.1021/Jp800738B  0.469
2007 Jasper AW, Schultz NE, Truhlar DG. Transferability of Orthogonal and Nonorthogonal Tight-Binding Models for Aluminum Clusters and Nanoparticles. Journal of Chemical Theory and Computation. 3: 210-8. PMID 26627166 DOI: 10.1021/Ct600261S  0.692
2007 Jasper AW, Truhlar DG. Non-Born-Oppenheimer molecular dynamics of Na...FH photodissociation. The Journal of Chemical Physics. 127: 194306. PMID 18035882 DOI: 10.1063/1.2798763  0.586
2007 Li ZH, Jasper AW, Truhlar DG. Structures, rugged energetic landscapes, and nanothermodynamics of Al(n) (2 Journal of the American Chemical Society. 129: 14899-910. PMID 17994736 DOI: 10.1021/Ja073129I  0.359
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  0.335
2007 Schultz NE, Jasper AW, Bhatt D, Siepmann JI, Truhlar DG. Aluminum Nanoparticles: Accurate Potential Energy Functions and Physical Properties Multiscale Simulation Methods For Nanomaterials. 169-188. DOI: 10.1002/9780470191675.ch10  0.675
2006 Bhatt D, Schultz NE, Jasper AW, Siepmann JI, Truhlar DG. Phase behavior of elemental aluminum using monte carlo simulations. The Journal of Physical Chemistry. B. 110: 26135-42. PMID 17181268 DOI: 10.1021/Jp064169W  0.695
2006 Bhatt D, Jasper AW, Schultz NE, Siepmann JI, Truhlar DG. Critical properties of aluminum. Journal of the American Chemical Society. 128: 4224-5. PMID 16568986 DOI: 10.1021/Ja0577950  0.709
2006 Jasper AW, Nangia S, Zhu C, Truhlar DG. Non-Born-Oppenheimer molecular dynamics. Accounts of Chemical Research. 39: 101-8. PMID 16489729 DOI: 10.1021/Ar040206V  0.71
2005 Zhu C, Jasper AW, Truhlar DG. Non-Born-Oppenheimer Liouville-von Neumann Dynamics. Evolution of a Subsystem Controlled by Linear and Population-Driven Decay of Mixing with Decoherent and Coherent Switching. Journal of Chemical Theory and Computation. 1: 527-40. PMID 26641672 DOI: 10.1021/Ct050021P  0.446
2005 Jasper AW, Schultz NE, Truhlar DG. Analytic potential energy functions for simulating aluminum nanoparticles. The Journal of Physical Chemistry. B. 109: 3915-20. PMID 16851444 DOI: 10.1021/Jp044805V  0.695
2005 Jasper AW, Truhlar DG. Electronic decoherence time for non-Born-Oppenheimer trajectories. The Journal of Chemical Physics. 123: 64103. PMID 16122296 DOI: 10.1063/1.1995695  0.475
2005 Jasper AW, Truhlar DG. Conical intersections and semiclassical trajectories: comparison to accurate quantum dynamics and analyses of the trajectories. The Journal of Chemical Physics. 122: 44101. PMID 15740229 DOI: 10.1063/1.1829031  0.551
2004 Zhu C, Nangia S, Jasper AW, Truhlar DG. Coherent switching with decay of mixing: an improved treatment of electronic coherence for non-Born-Oppenheimer trajectories. The Journal of Chemical Physics. 121: 7658-70. PMID 15485225 DOI: 10.1063/1.1793991  0.672
2004 Jasper AW, Zhu C, Nangia S, Truhlar DG. Introductory lecture: nonadiabatic effects in chemical dynamics. Faraday Discussions. 127: 1-22. PMID 15471336 DOI: 10.1039/B405601A  0.709
2004 Nangia S, Jasper AW, Miller TF, Truhlar DG. Army ants algorithm for rare event sampling of delocalized nonadiabatic transitions by trajectory surface hopping and the estimation of sampling errors by the bootstrap method. The Journal of Chemical Physics. 120: 3586-97. PMID 15268520 DOI: 10.1063/1.1641019  0.646
2004 Zhu C, Jasper AW, Truhlar DG. Non-Born-Oppenheimer trajectories with self-consistent decay of mixing. The Journal of Chemical Physics. 120: 5543-57. PMID 15267430 DOI: 10.1063/1.1648306  0.517
2004 Jasper AW, Staszewski P, Staszewska G, Schultz NE, Truhlar DG. Analytic potential energy functions for aluminum clusters Journal of Physical Chemistry B. 108: 8996-9010. DOI: 10.1021/Jp049164I  0.709
2003 Jasper AW, Hack MD, Chakraborty A, Truhlar DG, Piecuch P. Erratum: “Photodissociation of LiFH and NaFH van der Waals complexes: A semiclassical trajectory study” [J. Chem. Phys. 115, 7945 (2001)] The Journal of Chemical Physics. 119: 9321-9321. DOI: 10.1063/1.1615236  0.71
2003 Wei L, Jasper AW, Truhlar DG. Narrow subthreshold quantum mechanical resonances in the Li + HF → H + LiF reaction Journal of Physical Chemistry A. 107: 7236-7247. DOI: 10.1021/Jp0345250  0.459
2003 Jasper AW, Truhlar DG. Improved treatment of momentum at classically forbidden electronic transitions in trajectory surface hopping calculations Chemical Physics Letters. 369: 60-67. DOI: 10.1016/S0009-2614(02)01990-5  0.539
2002 Jasper AW, Stechmann SN, Truhlar DG. Erratum: “Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions” [J. Chem. Phys. 116, 5424 (2002)] The Journal of Chemical Physics. 117: 10427-10427. DOI: 10.1063/1.1519005  0.485
2002 Jasper AW, Hack MD, Truhlar DG, Piecuch P. Coupled quasidiabatic potential energy surfaces for LiFH Journal of Chemical Physics. 116: 8353-8366. DOI: 10.1063/1.1463440  0.735
2002 Jasper AW, Stechmann SN, Truhlar DG. Fewest-switches with time uncertainty: A modified trajectory surface-hopping algorithm with better accuracy for classically forbidden electronic transitions Journal of Chemical Physics. 116: 5424-5431. DOI: 10.1063/1.1453404  0.533
2001 Jasper AW, Hack MD, Chakraborty A, Truhlar DG, Piecuch P. Photodissociation of LiFH and NaFH van der Waals complexes: A semiclassical trajectory study Journal of Chemical Physics. 115: 7945-7952. DOI: 10.1063/1.1407278  0.768
2001 Jasper AW, Hack MD, Truhlar DG. The treatment of classically forbidden electronic transitions in semiclassical trajectory surface hopping calculations Journal of Chemical Physics. 115: 1804-1816. DOI: 10.1063/1.1377891  0.748
2000 Hack MD, Jasper AW, Volobuev YL, Schwenke DW, Truhlar DG. Do Semiclassical Trajectory Theories Provide an Accurate Picture of Radiationless Decay for Systems with Accessible Surface Crossings? The Journal of Physical Chemistry A. 104: 217-232. DOI: 10.1021/Jp993353X  0.781
2000 Hack MD, Jasper AW, Volobuev YL, Schwenke DW, Truhlar DG. Do Semiclassical Trajectory Theories Provide an Accurate Picture of Radiationless Decay for Systems with Accessible Surface Crossings? Journal of Physical Chemistry A. 104: 217-232.  0.746
1999 Hack MD, Jasper AW, Volobuev YL, Schwenke DW, Truhlar DG. Quantum Mechanical and Quasiclassical Trajectory Surface Hopping Studies of the Electronically Nonadiabatic Predissociation of the à State of NaH2 The Journal of Physical Chemistry A. 103: 6309-6326. DOI: 10.1021/Jp9912049  0.77
1999 Hack MD, Jasper AW, Volobuev YL, Schwenke DW, Truhlar DG. Quantum Mechanical and Quasiclassical Trajectory Surface Hopping Studies of the Electronically Nonadiabatic Predissociation of the à State of NaH2 Journal of Physical Chemistry A. 103: 6309-6326.  0.777
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