| Year |
Citation |
Score |
| 2021 |
Lakshmanan S, Kim H, Hase WL. Chemical dynamics simulations of energy transfer in CH and N collisions. Rsc Advances. 11: 16173-16178. PMID 35479156 DOI: 10.1039/d1ra02928b |
0.317 |
|
| 2020 |
Malik A, Spezia R, Hase WL. Unimolecular Fragmentation Properties of Thermometer Ions from Chemical Dynamics Simulations. Journal of the American Society For Mass Spectrometry. PMID 33210535 DOI: 10.1021/jasms.0c00200 |
0.56 |
|
| 2020 |
Luo Y, Fujioka K, Shoji A, Hase WL, Weitzel KM, Sun R. Theoretical Study of the Dynamics of the HBr + CO → HOCO + Br Reaction. The Journal of Physical Chemistry. A. PMID 33103436 DOI: 10.1021/acs.jpca.0c05323 |
0.518 |
|
| 2020 |
Ahamed SS, Kim H, Paul AK, West NA, Winner JD, Donzis DA, North SW, Hase WL. Comparison of intermolecular energy transfer from vibrationally excited benzene in mixed nitrogen-benzene baths at 140 K and 300 K. The Journal of Chemical Physics. 153: 144116. PMID 33086796 DOI: 10.1063/5.0021293 |
0.816 |
|
| 2020 |
Chakraborty D, Lischka H, Hase WL. Dynamics of Pyrene-Dimer Association and Ensuing Pyrene-Dimer Dissociation. The Journal of Physical Chemistry. A. 124: 8907-8917. PMID 33064487 DOI: 10.1021/acs.jpca.0c06677 |
0.304 |
|
| 2020 |
Martin Somer A, Macaluso V, Barnes GL, Yang L, Pratihar S, Song K, Hase WL, Spezia R. Role of Chemical Dynamics Simulations in Mass Spectrometry Studies of Collision-Induced Dissociation and Collisions of Biological Ions with Organic Surfaces. Journal of the American Society For Mass Spectrometry. 31: 2-24. PMID 32881516 DOI: 10.1021/Jasms.9B00062 |
0.799 |
|
| 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 |
0.607 |
|
| 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 |
0.468 |
|
| 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 |
0.446 |
|
| 2020 |
Lischka H, Shepard R, Müller T, Szalay PG, Pitzer RM, Aquino AJA, Araújo do Nascimento MM, Barbatti M, Belcher LT, Blaudeau JP, Borges I, Brozell SR, Carter EA, Das A, Gidofalvi G, ... ... Hase WL, et al. The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry. The Journal of Chemical Physics. 152: 134110. PMID 32268762 DOI: 10.1063/1.5144267 |
0.359 |
|
| 2020 |
Smith P, Jayee B, Hase WL. Comparison of Exponential and Bi-exponential Models of the Unimolecular Decomposition Probability for the Hinshelwood-Lindemann Mechanism. The Journal of Physical Chemistry Letters. PMID 32146814 DOI: 10.1021/Acs.Jpclett.0C00075 |
0.357 |
|
| 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 |
0.478 |
|
| 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 |
0.461 |
|
| 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 |
0.427 |
|
| 2019 |
Malik A, Lin YF, Pratihar S, Angel LA, Hase WL. Direct Dynamics Simulations of Fragmentation of a Zn(II)-2Cys-2His Oligopeptide. Comparison with Mass Spectrometry Collision-Induced Dissociation. The Journal of Physical Chemistry. A. PMID 31327226 DOI: 10.1021/Acs.Jpca.9B05218 |
0.585 |
|
| 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 |
0.418 |
|
| 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 |
0.389 |
|
| 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 |
0.451 |
|
| 2019 |
Malpathak S, Hase WL. Unimolecular Rate Constants versus Energy and Pressure as a Convolution of Unimolecular Lifetime and Collisional Deactivation Probabilities. Analyses of Intrinsic Non-RRKM Dynamics. The Journal of Physical Chemistry. A. PMID 30793913 DOI: 10.1021/Acs.Jpca.9B00184 |
0.31 |
|
| 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 |
0.479 |
|
| 2019 |
Kerkeni B, Aquino AJA, Berman MR, Hase WL. Structures and binding energies for complexations of different spin states of Ni+ and Ni2+ to aromatic molecules Molecular Physics. 117: 1392-1403. DOI: 10.1080/00268976.2018.1552800 |
0.348 |
|
| 2019 |
Martin Somer A, Macaluso V, Barnes GL, Yang L, Pratihar S, Song K, Hase WL, Spezia R. Role of Chemical Dynamics Simulations in Mass Spectrometry Studies of Collision-Induced Dissociation and Collisions of Biological Ions with Organic Surfaces Journal of the American Society For Mass Spectrometry. 31: 2-24. DOI: 10.1021/jasms.9b00062 |
0.668 |
|
| 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 |
0.525 |
|
| 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 |
0.478 |
|
| 2019 |
Gu M, Yang L, Hase WL, Sun J, Zhang J. Energy Transfer of Peptide Ions Colliding with a Self‐Assembled Monolayer Surface. The Influence of Peptide Ion Size Chinese Journal of Chemistry. 37: 237-243. DOI: 10.1002/Cjoc.201800544 |
0.318 |
|
| 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 |
0.449 |
|
| 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 |
0.432 |
|
| 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 |
0.683 |
|
| 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 |
0.45 |
|
| 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 |
0.405 |
|
| 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 |
0.419 |
|
| 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 |
0.637 |
|
| 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 |
0.408 |
|
| 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 |
0.423 |
|
| 2018 |
Kohale SC, Pratihar S, Hase WL. Chemical Dynamics Simulations of Thermal Desorption of Protonated Dialanine from a Perfluorinated Self-Assembled Monolayer Surface. The Journal of Physical Chemistry Letters. 1554-1560. PMID 29528653 DOI: 10.1021/Acs.Jpclett.8B00390 |
0.395 |
|
| 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 |
0.419 |
|
| 2018 |
Bandari HN, Ma X, Paul AK, Smith P, Hase WL. PSO Method for Fitting Analytic Potential Energy Functions. Application to I-(H2O). Journal of Chemical Theory and Computation. PMID 29345938 DOI: 10.1021/Acs.Jctc.7B01122 |
0.344 |
|
| 2018 |
Homayoon Z, Macaluso V, Martin-Somer A, Muniz MCNB, Borges I, Hase WL, Spezia R. Chemical dynamics simulations of CID of peptide ions: comparisons between TIK(H+)2 and TLK(H+)2 fragmentation dynamics, and with thermal simulations. Physical Chemistry Chemical Physics : Pccp. PMID 29340378 DOI: 10.1039/C7Cp06818B |
0.405 |
|
| 2018 |
Hariharan S, Majumder M, Edel R, Grabnic T, Sibener SJ, Hase WL. Exploratory Direct Dynamics Simulations of 3O2 Reaction with Graphene at High Temperatures The Journal of Physical Chemistry C. 122: 29368-29379. DOI: 10.1021/Acs.Jpcc.8B10146 |
0.331 |
|
| 2018 |
Majumder M, Gibson KD, Sibener SJ, Hase WL. Chemical Dynamics Simulations and Scattering Experiments for O2 Collisions with Graphite The Journal of Physical Chemistry C. 122: 16048-16059. DOI: 10.1021/Acs.Jpcc.8B02574 |
0.406 |
|
| 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 |
0.493 |
|
| 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 |
0.475 |
|
| 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 |
0.574 |
|
| 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 |
0.464 |
|
| 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 |
0.471 |
|
| 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 |
0.387 |
|
| 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 |
0.699 |
|
| 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 |
0.537 |
|
| 2017 |
Spezia R, Martínez-Nuñez E, Vazquez S, Hase WL. Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 375. PMID 28320909 DOI: 10.1098/Rsta.2017.0035 |
0.401 |
|
| 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 |
0.459 |
|
| 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 |
0.726 |
|
| 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 |
0.473 |
|
| 2017 |
Majumder M, Bhandari HN, Pratihar S, Hase WL. Chemical Dynamics Simulation of Low Energy N2 Collisions with Graphite The Journal of Physical Chemistry C. 122: 612-623. DOI: 10.1021/Acs.Jpcc.7B10338 |
0.394 |
|
| 2017 |
Xie J, Ma X, Zhang J, Hierl PM, Viggiano AA, Hase WL. Effect of microsolvation on the OH−(H2O)n+ CH3I rate constant. comparison of experiment and calculations for OH−(H2O)2+ CH3I International Journal of Mass Spectrometry. 418: 122-129. DOI: 10.1016/J.Ijms.2016.10.017 |
0.495 |
|
| 2017 |
Ahmadian M, Zhuang Y, Hase WL, Chen Y. Data Reduction Through Increased Data Utilization in Chemical Dynamics Simulations Big Data Research. 9: 57-66. DOI: 10.1016/J.Bdr.2017.06.005 |
0.349 |
|
| 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 |
0.423 |
|
| 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 |
0.732 |
|
| 2016 |
Pratihar S, Barnes GL, Laskin J, Hase WL. Dynamics of Protonated Peptide Ion Collisions with Organic Surfaces. Consonance of Simulation and Experiment. The Journal of Physical Chemistry Letters. PMID 27467857 DOI: 10.1021/Acs.Jpclett.6B00978 |
0.705 |
|
| 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 |
0.717 |
|
| 2016 |
Xie J, Hase WL. ORGANIC CHEMISTRY. Rethinking the S(N)2 reaction. Science (New York, N.Y.). 352: 32-3. PMID 27034358 DOI: 10.1126/Science.Aaf5172 |
0.388 |
|
| 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 |
0.497 |
|
| 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 |
0.454 |
|
| 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 |
0.695 |
|
| 2016 |
Spezia R, Jeanvoine Y, Hase WL, Song K, Largo A. SYNTHESIS OF FORMAMIDE AND RELATED ORGANIC SPECIES IN THE INTERSTELLAR MEDIUM VIA CHEMICAL DYNAMICS SIMULATIONS The Astrophysical Journal. 826: 107. DOI: 10.3847/0004-637X/826/2/107 |
0.617 |
|
| 2015 |
Pratihar S, Barnes GL, Hase WL. Chemical dynamics simulations of energy transfer, surface-induced dissociation, soft-landing, and reactive-landing in collisions of protonated peptide ions with organic surfaces. Chemical Society Reviews. PMID 26563571 DOI: 10.1039/C5Cs00482A |
0.717 |
|
| 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 |
0.551 |
|
| 2015 |
Pratihar S, Kim N, Kohale SC, Hase WL. Mechanistic details of energy transfer and soft landing in ala2-H(+) collisions with a F-SAM surface. Physical Chemistry Chemical Physics : Pccp. 17: 24576-86. PMID 26214056 DOI: 10.1039/C5Cp03214H |
0.441 |
|
| 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 |
0.554 |
|
| 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 |
0.698 |
|
| 2015 |
Paul AK, Kolakkandy S, Hase WL. Dynamics of Na(+)(Benzene) + Benzene Association and Ensuing Na(+)(Benzene)2* Dissociation. The Journal of Physical Chemistry. A. 119: 7894-904. PMID 25938260 DOI: 10.1021/Acs.Jpca.5B01922 |
0.661 |
|
| 2015 |
Sun R, Granucci G, Paul AK, Siebert M, Liang HJ, Cheong G, Hase WL, Persico M. Potential energy surfaces for the HBr(+) + CO2 → Br + HOCO(+) reaction in the HBr(+) (2)Π3/2 and (2)Π1/2 spin-orbit states. The Journal of Chemical Physics. 142: 104302. PMID 25770535 DOI: 10.1063/1.4913767 |
0.765 |
|
| 2015 |
Kolakkandy S, Paul AK, Pratihar S, Kohale SC, Barnes GL, Wang H, Hase WL. Energy and temperature dependent dissociation of the Na(+)(benzene)1,2 clusters: importance of anharmonicity. The Journal of Chemical Physics. 142: 044306. PMID 25637986 DOI: 10.1063/1.4906232 |
0.782 |
|
| 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 |
0.59 |
|
| 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 |
0.553 |
|
| 2015 |
Xie J, Scott MJ, Hase WL, Hierl PM, Viggiano AA. Determination of the Temperature-Dependent OH- (H2O) + CH3I Rate Constant by Experiment and Simulation Zeitschrift Fur Physikalische Chemie. 229: 1747-1763. DOI: 10.1515/Zpch-2015-0663 |
0.427 |
|
| 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 |
0.692 |
|
| 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 |
0.58 |
|
| 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 |
0.484 |
|
| 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 |
0.539 |
|
| 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 |
0.735 |
|
| 2014 |
Pratihar S, Kohale SC, Vázquez SA, Hase WL. Intermolecular potential for binding of protonated peptide ions with perfluorinated hydrocarbon surfaces. The Journal of Physical Chemistry. B. 118: 5577-88. PMID 24779856 DOI: 10.1021/Jp410886S |
0.428 |
|
| 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 |
0.733 |
|
| 2014 |
Nogueira JJ, Wang Y, Martín F, Alcamí M, Glowacki DR, Shalashilin DV, Paci E, Fernández-Ramos A, Hase WL, Martínez-Núñez E, Vázquez SA. Unraveling the factors that control soft landing of small silyl ions on fluorinated self-assembled monolayers Journal of Physical Chemistry C. 118: 10159-10169. DOI: 10.1021/Jp501841A |
0.345 |
|
| 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 |
0.423 |
|
| 2014 |
Xie J, Zhang J, Hase WL. Is there hydrogen bonding for gas phase SN2 pre-reaction complexes? International Journal of Mass Spectrometry. DOI: 10.1016/J.Ijms.2014.04.002 |
0.436 |
|
| 2014 |
Lourderaj U, Sun R, Kohale SC, Barnes GL, De Jong WA, Windus TL, Hase WL. The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory Computer Physics Communications. 185: 1074-1080. DOI: 10.1016/J.Cpc.2013.11.011 |
0.797 |
|
| 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 |
0.695 |
|
| 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 |
0.53 |
|
| 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 |
0.779 |
|
| 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 |
0.766 |
|
| 2013 |
Ceotto M, Zhuang Y, Hase WL. Accelerated direct semiclassical molecular dynamics using a compact finite difference Hessian scheme. The Journal of Chemical Physics. 138: 054116. PMID 23406107 DOI: 10.1063/1.4789759 |
0.364 |
|
| 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 |
0.576 |
|
| 2013 |
Paranjothy M, Sun R, Paul AK, Hase WL. Models for intrinsic Non-RRKM dynamics. Decomposition of the SN2 Intermediate Cl--CH3Br Zeitschrift Fur Physikalische Chemie. 227: 1361-1379. DOI: 10.1524/Zpch.2013.0414 |
0.751 |
|
| 2013 |
Zhuang Y, Rajagopalan R, Hase WL, Lourderaj U. A load-balancing force decomposition scheme for parallel simulation of chemical dynamics with multiple inter-atomic force models Proceedings - 16th Ieee International Conference On Computational Science and Engineering, Cse 2013. 15-19. DOI: 10.1109/CSE.2013.13 |
0.653 |
|
| 2013 |
Yang L, Tunega D, Xu L, Govind N, Sun R, Taylor R, Lischka H, Dejong WA, Hase WL. Comparison of cluster, slab, and analytic potential models for the dimethyl methylphosphonate (DMMP)/TiO2(110) intermolecular interaction Journal of Physical Chemistry C. 117: 17613-17622. DOI: 10.1021/Jp404898V |
0.452 |
|
| 2013 |
Pratihar S, Kohale SC, Yang L, Manikandan P, Gibson KD, Killelea DR, Yuan H, Sibener SJ, Hase WL. Chemical dynamics simulations of high energy xenon atom collisions with the {0001} surface of hexagonal ice Journal of Physical Chemistry C. 117: 2183-2193. DOI: 10.1021/Jp3112028 |
0.383 |
|
| 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. DOI: 10.1021/ct300573h |
0.605 |
|
| 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 |
0.81 |
|
| 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 |
0.772 |
|
| 2012 |
Otto R, Xie J, Brox J, Trippel S, Stei M, Best T, Siebert MR, Hase WL, Wester R. Reaction dynamics of temperature-variable anion water clusters studied with crossed beams and by direct dynamics. Faraday Discussions. 157: 41-57; discussion 11. PMID 23230763 DOI: 10.1039/C2Fd20013A |
0.694 |
|
| 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 |
0.832 |
|
| 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 |
0.532 |
|
| 2012 |
Zelený T, Ruckenbauer M, Aquino AJ, Müller T, Lankaš F, Dršata T, Hase WL, Nachtigallova D, Lischka H. Strikingly different effects of hydrogen bonding on the photodynamics of individual nucleobases in DNA: comparison of guanine and cytosine. Journal of the American Chemical Society. 134: 13662-9. PMID 22845192 DOI: 10.1021/Ja3028845 |
0.314 |
|
| 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 |
0.705 |
|
| 2012 |
Plasser F, Aquino AJ, Hase WL, Lischka H. UV absorption spectrum of alternating DNA duplexes. Analysis of excitonic and charge transfer interactions. The Journal of Physical Chemistry. A. 116: 11151-60. PMID 22784334 DOI: 10.1021/Jp304725R |
0.302 |
|
| 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 |
0.445 |
|
| 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 |
0.433 |
|
| 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 |
0.7 |
|
| 2012 |
Gibson KD, Killelea DR, Yuan H, Becker JS, Pratihar S, Manikandan P, Kohale SC, Hase WL, Sibener SJ. Scattering of high-incident-energy Kr and Xe from ice: Evidence that a major channel involves penetration into the bulk Journal of Physical Chemistry C. 116: 14264-14273. DOI: 10.1021/Jp212174B |
0.408 |
|
| 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: 1212-1222. DOI: 10.1021/ct300037p |
0.663 |
|
| 2012 |
Yang L, Sun R, Hase WL. Direct dynamics determination of the reaction pathways for decomposition of the cross-linked epoxy resin constituent CH 3NHCHCHCH 3 Computational and Theoretical Chemistry. 990: 62-66. DOI: 10.1016/J.Comptc.2011.11.012 |
0.459 |
|
| 2012 |
Nogueira JJ, Sánchez-Coronilla A, Marques JMC, Hase WL, Martínez-Núñez E, Vázquez SA. Intermolecular potentials for simulations of collisions of SiNCS + and (CH 3) 2SiNCS + ions with fluorinated self-assembled monolayers Chemical Physics. 399: 193-204. DOI: 10.1016/J.Chemphys.2011.02.014 |
0.39 |
|
| 2012 |
West AC, Lynch JD, Sellner B, Lischka H, Hase WL, Windus TL. O + C2H4 potential energy surface: Lowest-lying singlet at the multireference level Theoretical Chemistry Accounts. 131: 1-14. DOI: 10.1007/S00214-012-1279-7 |
0.388 |
|
| 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 |
0.421 |
|
| 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 |
0.574 |
|
| 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 |
0.438 |
|
| 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 |
0.737 |
|
| 2011 |
Barnes GL, Young K, Yang L, Hase WL. Fragmentation and reactivity in collisions of protonated diglycine with chemically modified perfluorinated alkylthiolate-self-assembled monolayer surfaces. The Journal of Chemical Physics. 134: 094106. PMID 21384949 DOI: 10.1063/1.3558736 |
0.724 |
|
| 2011 |
Manikandan P, Carter JA, Dlott DD, Hase WL. Effect of carbon chain length on the dynamics of heat transfer at a gold/hydrocarbon interface: Comparison of simulation with experiment Journal of Physical Chemistry C. 115: 9622-9628. DOI: 10.1021/Jp200672E |
0.344 |
|
| 2011 |
Yang L, Taylor R, De Jong WA, Hase WL. A model DMMP/TiO2 (110) intermolecular potential energy function developed from ab initio calculations Journal of Physical Chemistry C. 115: 12403-12413. DOI: 10.1021/Jp1112137 |
0.371 |
|
| 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 |
0.716 |
|
| 2010 |
Park K, West A, Raheja E, Sellner B, Lischka H, Windus TL, Hase WL. Singlet and triplet potential surfaces for the O2+C2H4 reaction. The Journal of Chemical Physics. 133: 184306. PMID 21073222 DOI: 10.1063/1.3490480 |
0.372 |
|
| 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 |
0.595 |
|
| 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 |
0.39 |
|
| 2010 |
Zhang Y, Barnes GL, Yan T, Hase WL. Model non-equilibrium molecular dynamics simulations of heat transfer from a hot gold surface to an alkylthiolate self-assembled monolayer. Physical Chemistry Chemical Physics : Pccp. 12: 4435-45. PMID 20407717 DOI: 10.1039/B923858C |
0.732 |
|
| 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 |
0.573 |
|
| 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 |
0.469 |
|
| 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 |
0.738 |
|
| 2009 |
Barnes GL, Hase WL. Transition state analysis: Bent out of shape. Nature Chemistry. 1: 103-4. PMID 21378815 DOI: 10.1038/Nchem.193 |
0.728 |
|
| 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 |
0.746 |
|
| 2009 |
Yang L, Shroll RM, Zhang J, Lourderaj U, Hase WL. Theoretical investigation of mechanisms for the gas-phase unimolecular decomposition of DMMP. The Journal of Physical Chemistry. A. 113: 13762-71. PMID 19902938 DOI: 10.1021/Jp904232N |
0.705 |
|
| 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 |
0.719 |
|
| 2009 |
West AC, Kretchmer JS, Sellner B, Park K, Hase WL, Lischka H, Windus TL. O((3)P) + C(2)H(4) potential energy surface: study at the multireference level. The Journal of Physical Chemistry. A. 113: 12663-74. PMID 19824670 DOI: 10.1021/Jp905070Z |
0.424 |
|
| 2009 |
Sun X, Chang TM, Cao Y, Niwayama S, Hase WL, Dang LX. Solvation of dimethyl succinate in a sodium hydroxide aqueous solution. A computational study. The Journal of Physical Chemistry. B. 113: 6473-7. PMID 19402729 DOI: 10.1021/Jp901950G |
0.358 |
|
| 2009 |
Barnes GL, Hase WL. NH4(+) + CH4 gas phase collisions as a possible analogue to protonated peptide/surface induced dissociation. The Journal of Physical Chemistry. A. 113: 7543-7. PMID 19358592 DOI: 10.1021/Jp900919S |
0.723 |
|
| 2009 |
Park K, Deb B, Song K, Hase WL. Importance of shattering fragmentation in the surface-induced dissociation of protonated octaglycine. Journal of the American Society For Mass Spectrometry. 20: 939-48. PMID 19318279 DOI: 10.1016/J.Jasms.2009.02.028 |
0.691 |
|
| 2009 |
Kakhiani K, Lourderaj U, Hu W, Birney D, Hase WL. Cyclohexane isomerization. Unimolecular dynamics of the twist-boat intermediate. The Journal of Physical Chemistry. A. 113: 4570-80. PMID 19290605 DOI: 10.1021/Jp811208G |
0.781 |
|
| 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 |
0.742 |
|
| 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 |
0.463 |
|
| 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 |
0.747 |
|
| 2009 |
Trippel S, Stei M, Otto R, Hlavenka P, Mikosch J, Eichhorn C, Lourderaj U, Zhang JX, Hase WL, Weidemüller M, Wester R. Kinematically complete chemical reaction dynamics Journal of Physics: Conference Series. 194. DOI: 10.1088/1742-6596/194/1/012046 |
0.682 |
|
| 2009 |
Zhuang Y, Hase WL, Khadka P, Lourderaj U, Baidya S. A ubiquitous tool for education in chemical dynamics simulations Ubiquitous Learning. 1: 57-62. |
0.656 |
|
| 2008 |
Lourderaj U, McAfee JL, Hase WL. Potential energy surface and unimolecular dynamics of stretched n-butane. The Journal of Chemical Physics. 129: 094701. PMID 19044880 DOI: 10.1063/1.2969898 |
0.681 |
|
| 2008 |
Deb B, Hu W, Song K, Hase WL. An analytical potential energy function to model protonated peptide soft-landing experiments. The CH3NH3+/CH4 interactions. Physical Chemistry Chemical Physics : Pccp. 10: 4565-72. PMID 18665306 DOI: 10.1039/B803155J |
0.675 |
|
| 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 |
0.764 |
|
| 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 |
0.759 |
|
| 2008 |
Peng Y, Liu L, Cao Z, Li S, Mazyar OA, Hase WL, Yan T. Chemical dynamics simulation of Ne atom scattering off a squalane surface Journal of Physical Chemistry C. 112: 20340-20346. DOI: 10.1021/Jp804854M |
0.62 |
|
| 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 |
0.756 |
|
| 2008 |
Mazyar OA, Addepalli SV, Hase WL. Size effects on the kinetics of heat transfer from a nanoscale diamond particle to a diamond surface Journal of Physical Chemistry C. 112: 8564-8569. DOI: 10.1021/Jp077211B |
0.349 |
|
| 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 |
0.657 |
|
| 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 |
0.434 |
|
| 2007 |
Lourderaj U, Martínez-Núñez E, Hase WL. Representing and selecting vibrational angular momentum states for quasiclassical trajectory chemical dynamics simulations. The Journal of Physical Chemistry. A. 111: 10292-301. PMID 17824675 DOI: 10.1021/Jp073317V |
0.699 |
|
| 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 |
0.744 |
|
| 2007 |
Lourderaj U, Song K, Windus TL, Zhuang Y, Hase WL. Direct dynamics simulations using Hessian-based predictor-corrector integration algorithms. The Journal of Chemical Physics. 126: 044105. PMID 17286460 DOI: 10.1063/1.2437214 |
0.762 |
|
| 2007 |
Mazyar OA, Yan T, Addepalli SV, Hase WL. Regular dynamics associated with heat transfer at the interface of model diamond {111} nanosurfaces Journal of Physical Chemistry C. 111: 1754-1763. DOI: 10.1021/Jp065571D |
0.593 |
|
| 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 |
0.437 |
|
| 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 |
0.694 |
|
| 2007 |
Peslherbe GH, Wang H, Hase WL. Monte Carlo Sampling for Classical Trajectory Simulations Advances in Chemical Physics. 105: 171-201. DOI: 10.1002/9780470141649.Ch6 |
0.311 |
|
| 2006 |
Tasić U, Alexeev Y, Vayner G, Crawford TD, Windus TL, Hase WL. Ab initio and analytic intermolecular potentials for Ar-CH(3)OH. Physical Chemistry Chemical Physics : Pccp. 8: 4678-84. PMID 17047766 DOI: 10.1039/B609743J |
0.403 |
|
| 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 |
0.699 |
|
| 2006 |
Rahaman A, Collins O, Scott C, Wang J, Hase WL. Role of projectile and surface temperatures in the energy transfer dynamics of protonated peptide ion collisions with the diamond {111} surface. The Journal of Physical Chemistry. A. 110: 8418-22. PMID 16821824 DOI: 10.1021/Jp057159O |
0.457 |
|
| 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 |
0.636 |
|
| 2006 |
Vayner G, Alexeev Y, Wang J, Windus TL, Hase WL. Ab initio and analytic intermolecular potentials for Ar-CF4. The Journal of Physical Chemistry. A. 110: 3174-8. PMID 16509641 DOI: 10.1021/Jp054592P |
0.352 |
|
| 2006 |
Sun L, Park K, Song K, Setser DW, Hase WL. Use of a single trajectory to study product energy partitioning in unimolecular dissociation: mass effects for halogenated alkanes. The Journal of Chemical Physics. 124: 64313. PMID 16483213 DOI: 10.1063/1.2166236 |
0.759 |
|
| 2006 |
Dong E, Setser DW, Hase WL, Song K. Comparison of levels of electronic structure theory in direct dynamics simulations of C2H5F --> HF + C2H4 product energy partitioning. The Journal of Physical Chemistry. A. 110: 1484-90. PMID 16435808 DOI: 10.1021/Jp052888P |
0.703 |
|
| 2006 |
Mazyar OA, Hase WL. Dynamics and kinetics of heat transfer at the interface of model diamond [111] nanosurfaces. The Journal of Physical Chemistry. A. 110: 526-36. PMID 16405325 DOI: 10.1021/Jp0521961 |
0.333 |
|
| 2006 |
Sun L, Park K, Song K, Setser DW, Hase WL. Use of a single trajectory to study product energy partitioning in unimolecular dissociation: Mass effects for halogenated alkanes Journal of Chemical Physics. 124. DOI: 10.1063/1.2166236 |
0.625 |
|
| 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 |
0.652 |
|
| 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 |
0.681 |
|
| 2006 |
Rahaman A, Zhou JB, Hase WL. Effects of projectile orientation and surface impact site on the efficiency of projectile excitation in surface-induced dissociation: Protonated diglycine collisions with diamond {1 1 1} International Journal of Mass Spectrometry. 249: 321-329. DOI: 10.1016/J.Ijms.2005.12.020 |
0.425 |
|
| 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 |
0.688 |
|
| 2005 |
Wang J, Hase WL. Intermolecular potential to represent collisions of protonated peptide ions with fluorinated alkane surfaces. The Journal of Physical Chemistry. B. 109: 8320-4. PMID 16851975 DOI: 10.1021/Jp046581M |
0.44 |
|
| 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 |
0.711 |
|
| 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 |
0.455 |
|
| 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 |
0.429 |
|
| 2005 |
Mazyar OA, Xie H, Hase WL. Nonequilibrium energy dissipation at the interface of sliding model hydroxylated alpha-alumina surfaces. The Journal of Chemical Physics. 122: 094713. PMID 15836168 DOI: 10.1063/1.1858856 |
0.383 |
|
| 2005 |
Sun L, Peterson KA, Alexeev Y, Windus T, Kindt J, Hase WL. Effect of the Ar-Ni(s) potential on the cross section for Ar+CH4/Ni{111} collision-induced desorption and the need for a more accurate CH4/Ni{111} potential. The Journal of Chemical Physics. 122: 44704. PMID 15740280 DOI: 10.1063/1.1829993 |
0.557 |
|
| 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 |
0.638 |
|
| 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 |
0.647 |
|
| 2004 |
Yan T, Hase WL, Tully JC. A washboard with moment of inertia model of gas-surface scattering. The Journal of Chemical Physics. 120: 1031-43. PMID 15267940 DOI: 10.1063/1.1628674 |
0.6 |
|
| 2004 |
Yan T, Hase WL, Doubleday C. Energetics, transition states, and intrinsic reaction coordinates for reactions associated with O(3P) processing of hydrocarbon materials. The Journal of Chemical Physics. 120: 9253-65. PMID 15267862 DOI: 10.1063/1.1705574 |
0.579 |
|
| 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 |
0.678 |
|
| 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 |
0.742 |
|
| 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+ |
0.617 |
|
| 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 |
0.712 |
|
| 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 |
0.707 |
|
| 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 |
0.467 |
|
| 2003 |
Song K, Meroueh O, Hase WL. Dynamics of Cr(CO)6 + collisions with hydrogenated surfaces Journal of Chemical Physics. 118: 2893-2902. DOI: 10.1063/1.1534094 |
0.819 |
|
| 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 |
0.647 |
|
| 2003 |
Grebenshchikov S, Schinke R, Hase WL. State-specific dynamics of unimolecular dissociation Comprehensive Chemical Kinetics. 39: 105-242. DOI: 10.1016/S0069-8040(03)80005-5 |
0.363 |
|
| 2003 |
Wang J, Meroueh SO, Wang Y, Hase WL. Efficiency of energy transfer in protonated diglycine and dialanine SID International Journal of Mass Spectrometry. 230: 57-63. DOI: 10.1016/J.Ijms.2003.08.005 |
0.424 |
|
| 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 |
0.773 |
|
| 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 |
0.63 |
|
| 2002 |
Meroueh O, Hase WL. Dynamics of energy transfer in peptide-surface collisions. Journal of the American Chemical Society. 124: 1524-31. PMID 11841324 DOI: 10.1021/Ja011987N |
0.821 |
|
| 2002 |
Xie H, Song K, Mann DJ, Hase WL. Temperature gradients and frictional energy dissipation in the sliding of hydroxylated α-alumina surfaces Physical Chemistry Chemical Physics. 4: 5377-5385. DOI: 10.1039/B204698A |
0.738 |
|
| 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 |
0.474 |
|
| 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 |
0.462 |
|
| 2002 |
Mann DJ, Halls MD, Hase WL. Direct dynamics studies of CO-assisted carbon nanotube growth Journal of Physical Chemistry B. 106: 12418-12425. DOI: 10.1021/Jp0255435 |
0.514 |
|
| 2002 |
Meroueh SO, Wang Y, Hase WL. Direct Dynamics Simulations of Collision- and Surface-Induced Dissociation of N-Protonated Glycine. Shattering Fragmentation† The Journal of Physical Chemistry A. 106: 9983-9992. DOI: 10.1021/Jp020664Q |
0.458 |
|
| 2002 |
Song K, Sun L, Hase WL, Grebenshchikov SY, Schinke R. Relationship between Mode Specific and Thermal Unimolecular Rate Constants for HOCl → OH + Cl Dissociation† The Journal of Physical Chemistry A. 106: 8339-8344. DOI: 10.1021/Jp014689L |
0.342 |
|
| 2001 |
Sun L, Hase WL, Song K. Trajectory studies of S(N)2 nucleophilic substitution. 8. Central barrier dynamics for gas phase Cl(-) + CH(3)Cl. Journal of the American Chemical Society. 123: 5753-6. PMID 11403609 DOI: 10.1021/Ja004077Z |
0.704 |
|
| 2001 |
Sun L, De Sainte Claire P, Meroueh O, Hase WL. Dynamics of Ar+CH4/Ni{111} collision-induced desorption Journal of Chemical Physics. 114: 535-544. DOI: 10.1063/1.1328411 |
0.803 |
|
| 2001 |
Mann DJ, Hase WL. Direct dynamics simulations of the oxidation of a single wall carbon nanotube Physical Chemistry Chemical Physics. 3: 4376-4383. DOI: 10.1039/B103762P |
0.57 |
|
| 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 |
0.827 |
|
| 2001 |
Mann DJ, Zhong L, Hase WL. Effect of surface stiffness on the friction of sliding model hydroxylated α-alumina surfaces Journal of Physical Chemistry B. 105: 12032-12045. DOI: 10.1021/Jp010759C |
0.571 |
|
| 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 |
0.684 |
|
| 2001 |
Yan T, Hase WL. A Hamiltonian with a Subset of Normal Modes for Studying Mode-Specific Energy Transfer in Intermolecular Collisions† The Journal of Physical Chemistry A. 105: 2617-2625. DOI: 10.1021/Jp003554X |
0.366 |
|
| 2000 |
Yan T, Hase WL. Origin of the Boltzmann translational energy distribution in the scattering of hyperthermal Ne atoms off a self-assembled monolayer Physical Chemistry Chemical Physics. 2: 901-910. DOI: 10.1039/A908370G |
0.613 |
|
| 2000 |
Jin RY, Song K, Hase WL. Molecular Dynamics Simulations of the Structures of Alkane/Hydroxylated α-Al2O3(0001) Interfaces The Journal of Physical Chemistry B. 104: 2692-2701. DOI: 10.1021/Jp992922Y |
0.323 |
|
| 2000 |
Sawilowsky EF, Meroueh O, Schlegel HB, Hase WL. Structures, Energies, and Electrostatics for Methane Complexed with Alumina Clusters The Journal of Physical Chemistry A. 104: 4920-4927. DOI: 10.1021/Jp9926084 |
0.348 |
|
| 2000 |
Peslherbe GH, Hase WL. Product Energy and Angular Momentum Partitioning in the Unimolecular Dissociation Of Aluminum Clusters† The Journal of Physical Chemistry A. 104: 10556-10564. DOI: 10.1021/Jp0012146 |
0.374 |
|
| 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 |
0.817 |
|
| 2000 |
Li G, Bosio S, Hase W. A QM/MM model for O( 3 P) reaction with an alkyl thiolate self-assembled monolayer Journal of Molecular Structure. 556: 43-57. DOI: 10.1016/S0022-2860(00)00649-9 |
0.423 |
|
| 2000 |
Yan T, Hase WL, Barker JR. Identifying trapping desorption in gas–surface scattering Chemical Physics Letters. 329: 84-91. DOI: 10.1016/S0009-2614(00)00993-3 |
0.547 |
|
| 1999 |
Millam JM, Bakken V, Chen W, Hase WL, Schlegel HB. Ab initio classical trajectories on the Born–Oppenheimer surface: Hessian-based integrators using fifth-order polynomial and rational function fits The Journal of Chemical Physics. 111: 3800-3805. DOI: 10.1063/1.480037 |
0.371 |
|
| 1999 |
Song K, Hase WL. Fitting classical microcanonical unimolecular rate constants to a modified RRK expression: Anharmonic and variational effects The Journal of Chemical Physics. 110: 6198-6207. DOI: 10.1063/1.478525 |
0.634 |
|
| 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 |
0.687 |
|
| 1999 |
Mann DJ, Hase WL. Tribology Letters. 7: 153-159. DOI: 10.1023/A:1019121420468 |
0.656 |
|
| 1999 |
Meroueh O, Hase WL. Collisional Activation of Small Peptides The Journal of Physical Chemistry A. 103: 3981-3990. DOI: 10.1021/Jp984712B |
0.801 |
|
| 1999 |
Bolton K, Bosio aSBM, Hase WL, and WFS, Hass KC. Comparison of Explicit and United Atom Models for Alkane Chains Physisorbed on α-Al2O3 (0001) Journal of Physical Chemistry B. 103: 3885-3895. DOI: 10.1021/Jp9840026 |
0.378 |
|
| 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 |
0.442 |
|
| 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 |
0.478 |
|
| 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 |
0.463 |
|
| 1998 |
Wittbrodt JM, Hase WL, Schlegel HB. Ab Initio Study of the Interaction of Water with Cluster Models of the Aluminum Terminated (0001) α-Aluminum Oxide Surface The Journal of Physical Chemistry B. 102: 6539-6548. DOI: 10.1021/Jp981516W |
0.348 |
|
| 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 |
0.646 |
|
| 1998 |
Doubleday C, Bolton K, Hase WL. Direct Dynamics Quasiclassical Trajectory Study of the Thermal Stereomutations of Cyclopropane The Journal of Physical Chemistry A. 102: 3648-3658. DOI: 10.1021/Jp973273Y |
0.404 |
|
| 1998 |
Song K, Hase WL. Role of State Specificity in the Temperature- and Pressure-Dependent Unimolecular Rate Constants for HO2→ H + O2Dissociation The Journal of Physical Chemistry A. 102: 1292-1296. DOI: 10.1021/Jp972581T |
0.587 |
|
| 1998 |
de Sainte Claire P, Hase WL, Song K. Role of the Surface Site in the Kinetics of H Atom Association with Diamond Surfaces The Journal of Physical Chemistry B. 102: 382-386. DOI: 10.1021/Jp9711003 |
0.649 |
|
| 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 |
0.461 |
|
| 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 |
0.694 |
|
| 1997 |
de Sainte Claire P, Hase WL. Empirical potential for methyl-radical association with diamond surfaces Physical Review B. 56: 13543-13555. DOI: 10.1103/Physrevb.56.13543 |
0.36 |
|
| 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 |
0.464 |
|
| 1997 |
Schultz DG, Wainhaus SB, Hanley L, de Sainte Claire P, Hase WL. Classical dynamics simulations of SiMe3+ ion–surface scattering The Journal of Chemical Physics. 106: 10337-10348. DOI: 10.1063/1.474069 |
0.437 |
|
| 1997 |
de Sainte Claire P, Hass KC, Schneider WF, Hase WL. Simulations of hydrocarbon adsorption and subsequent water penetration on an aluminum oxide surface The Journal of Chemical Physics. 106: 7331-7342. DOI: 10.1063/1.473694 |
0.337 |
|
| 1997 |
Doubleday C, Bolton K, Hase WL. Direct Dynamics Study of the Stereomutation of Cyclopropane Journal of the American Chemical Society. 119: 5251-5252. DOI: 10.1021/Ja964250K |
0.335 |
|
| 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 |
0.397 |
|
| 1997 |
de Sainte Claire P, Peslherbe GH, Wang H, Hase WL. Linear Free Energy of Activation Relationship for Barrierless Association Reactions Journal of the American Chemical Society. 119: 5007-5012. DOI: 10.1021/Ja961239B |
0.4 |
|
| 1997 |
Seeley JV, Morris RA, Viggiano AA, Wang H, Hase WL. Temperature dependence of the rate constants and branching ratios for the reactions of Cl- (D2O)1-3 with CH3Br and thermal dissociation rates for Cl-(CH3Br) Journal of the American Chemical Society. 119: 577-584. DOI: 10.1021/Ja960872U |
0.341 |
|
| 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 |
0.457 |
|
| 1997 |
Wang H, Hase WL. Lyapunov exponents for the intramolecular motion of the Cl−CH3Br complex International Journal of Mass Spectrometry and Ion Processes. 573-585. DOI: 10.1016/S0168-1176(97)00102-X |
0.383 |
|
| 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 |
0.506 |
|
| 1996 |
Peslherbe GH, Hase WL. Statistical anharmonic unimolecular rate constants for the dissociation of fluxional molecules: Application to aluminum clusters The Journal of Chemical Physics. 105: 7432-7447. DOI: 10.1063/1.472571 |
0.336 |
|
| 1996 |
Peslherbe GH, Hase WL. Comparison of zero‐point energy constrained and quantum anharmonic Rice–Ramsperger–Kassel–Marcus and phase space theory rate constants for Al3dissociation The Journal of Chemical Physics. 104: 9445-9460. DOI: 10.1063/1.471704 |
0.366 |
|
| 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 |
0.461 |
|
| 1996 |
de Sainte Claire P, Hase WL. Thresholds for the Collision-Induced Dissociation of Clusters by Rare Gas Impact The Journal of Physical Chemistry. 100: 8190-8196. DOI: 10.1021/Jp953622T |
0.318 |
|
| 1996 |
de Sainte Claire P, Song K, Hase WL, Brenner DW. Comparison of ab Initio and Empirical Potentials for H-Atom Association with Diamond Surfaces The Journal of Physical Chemistry. 100: 1761-1766. DOI: 10.1021/Jp951693M |
0.639 |
|
| 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 |
0.493 |
|
| 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 |
0.49 |
|
| 1995 |
Song K, de Sainte Claire P, Hase WL, Hass KC. Comparison of molecular dynamics and variational transition-state-theory calculations of the rate constant for H-atom association with the diamond {111} surface. Physical Review. B, Condensed Matter. 52: 2949-2958. PMID 9981367 DOI: 10.1103/Physrevb.52.2949 |
0.687 |
|
| 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 |
0.673 |
|
| 1995 |
Dobbyn AJ, Stumpf M, Keller H, Hase WL, Schinke R. Quantum mechanical study of the unimolecular dissociation of HO2: A rigorous test of RRKM theory The Journal of Chemical Physics. 102: 5867-5870. DOI: 10.1063/1.469320 |
0.309 |
|
| 1995 |
Peslherbe GH, Wang H, Hase WL. Unimolecular dynamics of Cl−...CH3Cl intermolecular complexes formed by Cl−+CH3Cl association The Journal of Chemical Physics. 102: 5626-5635. DOI: 10.1063/1.469294 |
0.34 |
|
| 1995 |
Wang H, Hase WL. Statistical Rate Theory Calculations of the Cl- + CH3Br .fwdarw. ClCH3 + Br- Rate Constant Versus Temperature, Translational Energy, and H(D) Isotopic Substitution Journal of the American Chemical Society. 117: 9347-9356. DOI: 10.1021/Ja00141A029 |
0.368 |
|
| 1995 |
de Sainte Claire P, Peslherbe GH, Hase WL. Energy Transfer Dynamics in the Collision-Induced Dissociation of Al6 and Al13 Clusters The Journal of Physical Chemistry. 99: 8147-8161. DOI: 10.1021/J100020A043 |
0.361 |
|
| 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 |
0.386 |
|
| 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 |
0.39 |
|
| 1994 |
de Sainte Claire P, Barbarat P, Hase WL. Ab initio potential and variational transition state theory rate constant for H‐atom association with the diamond (111) surface The Journal of Chemical Physics. 101: 2476-2488. DOI: 10.1063/1.467687 |
0.395 |
|
| 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 |
0.391 |
|
| 1994 |
Wang H, Peslherbe GH, Hase WL. Trajectory Studies of SN2 Nucleophilic Substitution. 4. Intramolecular and Unimolecular Dynamics of the Cl----CH3Br and ClCH3---Br- Complexes Journal of the American Chemical Society. 116: 9644-9651. DOI: 10.1021/Ja00100A032 |
0.35 |
|
| 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 |
0.411 |
|
| 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 |
0.455 |
|
| 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 |
0.379 |
|
| 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 |
0.412 |
|
| 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 |
0.416 |
|
| 1993 |
Barbarat P, Accary C, Hase WL. Comparison of canonical variational transition state theory rate constants for hydrogen atom association with alkyl radicals and with the (111) surface of diamond The Journal of Physical Chemistry. 97: 11706-11711. DOI: 10.1021/J100147A026 |
0.403 |
|
| 1993 |
Accary C, Barbarat P, Hase WL, Hass KC. Importance of energy transfer and lattice properties in hydrogen-atom association with the (111) surface of diamond The Journal of Physical Chemistry. 97: 9934-9941. DOI: 10.1021/J100141A008 |
0.432 |
|
| 1993 |
Zhu L, Chen W, Hase WL, Kaiser EW. Comparison of models for treating angular momentum in RRKM calculations with vibrator transition states: pressure and temperature dependence of chlorine atom + acetylene association The Journal of Physical Chemistry. 97: 311-322. DOI: 10.1021/J100104A010 |
0.336 |
|
| 1992 |
Hu X, Hase WL. Erratum: 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 [J. Chem. Phys. 95, 8073 (1991)] The Journal of Chemical Physics. 96: 5558-5558. DOI: 10.1063/1.462905 |
0.404 |
|
| 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 |
0.414 |
|
| 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 |
0.411 |
|
| 1992 |
Besler BH, Hase WL, Hass KC. A theoretical study of growth mechanism of the (110) surface of diamond from acetylene and hydrogen mixtures The Journal of Physical Chemistry. 96: 9369-9376. DOI: 10.1021/J100202A057 |
0.323 |
|
| 1992 |
Hu X, Hase WL. Use of microclusters to simulate cage, trapping, and chaperon effects in association reactions The Journal of Physical Chemistry. 96: 7535-7546. DOI: 10.1021/J100198A012 |
0.401 |
|
| 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 |
0.418 |
|
| 1991 |
Aubanel EE, Wardlaw DM, Zhu L, Hase WL. Role of angular momentum in statistical unimolecular rate theory International Reviews in Physical Chemistry. 10: 249-286. DOI: 10.1080/01442359109353259 |
0.371 |
|
| 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 |
0.404 |
|
| 1991 |
Gonzalez C, Theisen J, Zhu L, Schlegel HB, Hase WL, Kaiser EW. Kinetics of the reaction between hydroxyl and hydroperoxyl on the singlet potential energy surface The Journal of Physical Chemistry. 95: 6784-6792. DOI: 10.1021/J100171A010 |
0.335 |
|
| 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 |
0.473 |
|
| 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 |
0.429 |
|
| 1990 |
Vande Linde SR, Hase WL. Complete multidimensional analytic potential energy surface for chloride + chloroform SN2 nucleophilic substitution The Journal of Physical Chemistry. 94: 2778-2788. DOI: 10.1021/J100370A012 |
0.407 |
|
| 1990 |
Tardiff J, Deal RM, Hase WL, Lu D. Dissociation and IVR pathways for the CF3H(H2O)3 cluster Journal of Cluster Science. 1: 335-354. DOI: 10.1007/Bf01032277 |
0.349 |
|
| 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 |
0.417 |
|
| 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 |
0.407 |
|
| 1989 |
Lu D, Hase WL. Sensitivity of unimolecular lifetime distributions and energy dependent rate constants to fluctuations in state specific rate constants The Journal of Chemical Physics. 90: 1557-1563. DOI: 10.1063/1.456048 |
0.327 |
|
| 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 |
0.391 |
|
| 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 |
0.405 |
|
| 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 |
0.41 |
|
| 1988 |
Hu X, Hase WL. Effect of anharmonicity on intermolecular energy transfer from highly vibrationally excited molecules The Journal of Physical Chemistry. 92: 4040-4046. DOI: 10.1021/J100325A011 |
0.393 |
|
| 1988 |
Lu DH, Hase WL. Classical trajectory calculation of the benzene overtone spectra The Journal of Physical Chemistry. 92: 3217-3225. DOI: 10.1021/J100322A033 |
0.314 |
|
| 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 |
0.417 |
|
| 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 |
0.447 |
|
| 1987 |
Vande Linde SR, Mondro SL, Hase WL. Erratum: Transition states and rate constants for ion–molecule association. II. Li++(CH3)2O→Li+[(CH3)2O] [J. Chem. Phys. 86, 1348 (1986)] The Journal of Chemical Physics. 86: 7250-7250. DOI: 10.1063/1.452794 |
0.312 |
|
| 1987 |
Vande Linde SR, Mondro SL, Hase WL. Transition states and rate constants for ion–molecule association. II. Li++(CH3)2O→Li+[(CH3)2O] The Journal of Chemical Physics. 86: 1348-1355. DOI: 10.1063/1.452223 |
0.366 |
|
| 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 |
0.403 |
|
| 1987 |
Lemon WJ, Hase WL. A potential energy function for the hydroperoxyl radical The Journal of Physical Chemistry. 91: 1596-1602. DOI: 10.1021/J100290A061 |
0.415 |
|
| 1987 |
Lu D, Hase WL. Quasiclassical trajectory study of the n = 3 overtone state of benzene Chemical Physics Letters. 142: 187-190. DOI: 10.1016/0009-2614(87)80919-3 |
0.325 |
|
| 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 |
0.371 |
|
| 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 |
0.453 |
|
| 1986 |
Swamy KN, Hase WL. Quantum and semiclassical vibrational transition frequencies for a Hamiltonian with stretch–bend potential energy coupling The Journal of Chemical Physics. 84: 361-368. DOI: 10.1063/1.450145 |
0.332 |
|
| 1986 |
Mondro SL, Vande Linde S, Hase WL. Reaction path and variational transition state theory rate constant for Li++H2O→Li+(H2O) association The Journal of Chemical Physics. 84: 3783-3787. DOI: 10.1063/1.450088 |
0.376 |
|
| 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 |
0.48 |
|
| 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 |
0.33 |
|
| 1986 |
Wolf RJ, Bhatia DS, Hase WL. Effect of bond stretch excitation on the attenuation of bending forces Chemical Physics Letters. 132: 493-497. DOI: 10.1016/0009-2614(86)87110-X |
0.332 |
|
| 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 |
0.414 |
|
| 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 |
0.456 |
|
| 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 |
0.452 |
|
| 1985 |
Hase WL, Date N, Bhuiyan LB, Buckowski DG. Energy transfer in collisions of argon with highly excited water and methane The Journal of Physical Chemistry. 89: 2502-2507. DOI: 10.1021/J100258A016 |
0.38 |
|
| 1985 |
Hase WL. On non-exponential unimolecular dissociation of molecules prepared by vibrational overtone excitation Chemical Physics Letters. 116: 312-316. DOI: 10.1016/0009-2614(85)80175-5 |
0.309 |
|
| 1984 |
Duchovic RJ, Swamy KN, Hase WL. Semiclassical vibrational eigenvalues of a three‐dimensional Hamiltonian The Journal of Chemical Physics. 80: 1462-1468. DOI: 10.1063/1.446894 |
0.311 |
|
| 1984 |
Hase WL, Duchovic RJ, Swamy KN, Wolf RJ. Trajectory studies of model H–C–C → H+C=C dissociation. III. Details of the lifetime distribution following chemical activation The Journal of Chemical Physics. 80: 714-719. DOI: 10.1063/1.446777 |
0.342 |
|
| 1984 |
Marcus RA, Hase WL, Swamy K. RRKM and non-RRKM behavior in chemical activation and related studies The Journal of Physical Chemistry. 88: 6717-6720. DOI: 10.1021/J150670A040 |
0.349 |
|
| 1984 |
Date N, Hase WL, Gilbert RG. Collisional deactivation of highly vibrationally excited molecules. Dynamics of the collision event The Journal of Physical Chemistry. 88: 5135-5138. DOI: 10.1021/J150666A001 |
0.353 |
|
| 1984 |
Duchovic RJ, Hase WL, Schlegel HB. Analytic function for the atomic hydrogen + methyl .dblarw. methane (H + CH3 .dblarw. CH4) potential energy surface The Journal of Physical Chemistry. 88: 1339-1347. DOI: 10.1021/J150651A021 |
0.363 |
|
| 1984 |
Duchovic RJ, Hase WL. Sensitivity of the H + CH3 → CH4 recombination rate constant to the shape of the CH stretching potential Chemical Physics Letters. 110: 474-477. DOI: 10.1016/0009-2614(84)87073-6 |
0.423 |
|
| 1984 |
HASE WL, DUCHOVIC RJ, SWAMY KN, WOLF RJ. ChemInform Abstract: TRAJECTORY STUDIES OF MODEL ALKYL RADICAL (H-C-C) → ATOMIC HYDROGEN + ALKENYL RADICAL (C:C) DISSOCIATION. III. DETAILS OF THE LIFETIME DISTRIBUTION N FOLLOWING CHEMICAL ACTIVATION Chemischer Informationsdienst. 15. DOI: 10.1002/Chin.198418100 |
0.308 |
|
| 1983 |
Bhuiyan LB, Hase WL. Sum and density of states for anharmonic polyatomic molecules. Effect of bend–stretch coupling The Journal of Chemical Physics. 78: 5052-5058. DOI: 10.1063/1.445373 |
0.354 |
|
| 1983 |
Swamy KN, Hase WL. A quasiclassical trajectory calculation of the atomic hydrogen + ethylene .fwdarw. ethyl bimolecular rate constant The Journal of Physical Chemistry. 87: 4715-4720. DOI: 10.1021/J100246A034 |
0.302 |
|
| 1983 |
Hase WL, Buckowski DG, Swamy KN. Dynamics of ethyl radical decomposition. 3. Effect of chemical activation vs. microcanonical sampling The Journal of Physical Chemistry. 87: 2754-2763. DOI: 10.1021/J100238A014 |
0.319 |
|
| 1983 |
SCHLEGEL HB, BHALLA KC, HASE WL. ChemInform Abstract: Ab initio M0 Studies of H + C2H4and F + C2H4. Part 1. Comparison of the Equilibrium Geometries, Transition Structures, and Vibrational Frequencies. Part 2. Comparison of the Energetics. Chemischer Informationsdienst. 14. DOI: 10.1002/Chin.198310129 |
0.341 |
|
| 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 |
0.445 |
|
| 1982 |
Hase WL, Wolf RJ, Sloane CS. Erratum: Trajectory studies of the molecular dynamics of ethyl radical decomposition [J. Chem. Phys. 71, 2911 (1979)] The Journal of Chemical Physics. 76: 2771-2771. DOI: 10.1063/1.443587 |
0.383 |
|
| 1982 |
Hase WL. Semiclassical vibrational energy levels for a model H-C-C .fwdarw. H + C=C Hamiltonian The Journal of Physical Chemistry. 86: 2873-2879. DOI: 10.1021/J100212A014 |
0.311 |
|
| 1982 |
Swamy KN, Hase WL. Search for quasiperiodic motion in vibrationally excited formaldehyde formed by S1 → So internal conversion Chemical Physics Letters. 92: 371-378. DOI: 10.1016/0009-2614(82)83431-3 |
0.343 |
|
| 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 |
0.417 |
|
| 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 |
0.457 |
|
| 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 |
0.493 |
|
| 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 |
0.48 |
|
| 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 |
0.418 |
|
| 1981 |
Hase WL, Ludlow DM, Wolf RJ, Schlick T. Translational and vibrational energy dependence of the cross section for H + C2H4 .fwdarw. C2H5* The Journal of Physical Chemistry. 85: 958-968. DOI: 10.1021/J150608A008 |
0.357 |
|
| 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 |
0.455 |
|
| 1980 |
Wolf RJ, Hase WL. Importance of angular momentum constraints in the product energy partitioning of model H–C–C–→H+C=C dissociation The Journal of Chemical Physics. 73: 3010-3011. DOI: 10.1063/1.440434 |
0.411 |
|
| 1980 |
Hase WL, Mrowka G, Brudzynski R, Sloane CS. Erratum: An analytic function describing the H+C2H4⇄C2H5 potential energy surface [J. Chem. Phys. 69, 3548 (1978)] The Journal of Chemical Physics. 72: 6321-6322. DOI: 10.1063/1.439832 |
0.391 |
|
| 1980 |
Wolf RJ, Hase WL. Trajectory studies of model H–C–C→H+C=C dissociation. I. Random vibrational excitation The Journal of Chemical Physics. 72: 316-331. DOI: 10.1063/1.438850 |
0.418 |
|
| 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 |
0.425 |
|
| 1979 |
Hase WL, Wolf RJ, Sloane CS. Trajectory studies of the molecular dynamics of ethyl radical decomposition The Journal of Chemical Physics. 71: 2911. DOI: 10.1002/Chin.198003172 |
0.368 |
|
| 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 |
0.449 |
|
| 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 |
0.441 |
|
| 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 |
0.454 |
|
| 1977 |
Sloane CS, Hase WL. Ethyl radical potential energy surface Faraday Discussions of the Chemical Society. 62: 210. DOI: 10.1039/Dc9776200210 |
0.453 |
|
| 1976 |
Hase WL. The criterion of minimum state density in unimolecular rate theory. An application to ethane dissociation The Journal of Chemical Physics. 64: 2442. DOI: 10.1063/1.432545 |
0.331 |
|
| 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 |
0.43 |
|
| 1975 |
Kelley PM, Hase WL, Simons JW. Absence of an energy dependence for methylene(1A1) reaction with the carbon-hydrogen and silicon-hydrogen bonds of dimethylsilane The Journal of Physical Chemistry. 79: 1043-1044. DOI: 10.1021/J100577A021 |
0.543 |
|
| 1975 |
Scott RL, Richardson AE, Simons JW, Hase WL. Decomposition of chemically activated ethyltrimethylgermane the arrheniusA-factors for rupture of group IVA?methyl bonds International Journal of Chemical Kinetics. 7: 547-555. DOI: 10.1002/Kin.550070406 |
0.33 |
|
| 1975 |
Simons JW, Hase WL, Phillips RJ, Porter EJ, Growcock FB. Chemically activated methylcyclobutane exothermicity of singlet methylene reactions and the heat of formation of singlet methylene International Journal of Chemical Kinetics. 7: 879-894. DOI: 10.1002/Chin.197607128 |
0.539 |
|
| 1975 |
KELLEY PM, HASE WL, SIMONS JW. ChemInform Abstract: ABSENCE OF AN ENERGY DEPENDECE FOR CH2((1)A1) REACTION WITH THE C-H AND SI-H BONDS OF DIMETHYLSILANE Chemischer Informationsdienst. 6: no-no. DOI: 10.1002/Chin.197529136 |
0.591 |
|
| 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 |
0.409 |
|
| 1973 |
Bunker DL, Hase WL. On non-RRKM unimolecular kinetics: Molecules in general, and CH 3NC in particular The Journal of Chemical Physics. 59: 4633-4636. DOI: 10.1063/1.1680672 |
0.723 |
|
| 1973 |
Hase WL, Mazac CJ, Simons JW. Decomposition kinetics of chemically activated dimethylsilane and ethylsilane Journal of the American Chemical Society. 95: 3454-3459. DOI: 10.1021/Ja00792A002 |
0.526 |
|
| 1973 |
Growcock FB, Hase WL, Simons JW. Kinetics of chemically activated ethane International Journal of Chemical Kinetics. 5: 77-92. DOI: 10.1002/Kin.550050108 |
0.327 |
|
| 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 |
0.367 |
|
| 1972 |
Growcock FB, Hase WL, Simons JW. Kinetics of vibrationally hot propane produced by methylene insertion into ethane The Journal of Physical Chemistry. 76: 607-614. DOI: 10.1021/J100648A029 |
0.314 |
|
| 1972 |
Hase WL, Johnson RL, Simons JW. The decomposition of chemically activatedn-butane, isopentane, neohexane, andn-pentane and the correlation of their decomposition rates with radical recombination rates. International Journal of Chemical Kinetics. 4: 1-35. DOI: 10.1002/Kin.550040102 |
0.376 |
|
| 1972 |
GROWCOCK FB, HASE WL, SIMONS JW. ChemInform Abstract: KINETIK VON SCHWINGUNGSANGEREGTEM ′HEISSEM′ PROPAN, ERZEUGT DURCH METHYLEN-INSERTION IN AETHAN Chemischer Informationsdienst. 3. DOI: 10.1002/Chin.197217125 |
0.512 |
|
| 1971 |
Hase WL, Simons JW. Excitation Energies of Chemically Activated Isobutane and Neopentane and the Correlation of Their Decomposition Rates with Radical Recombination Rates The Journal of Chemical Physics. 54: 1277-1283. DOI: 10.1063/1.1674965 |
0.385 |
|
| 1971 |
Hase W, Simons J. Calculation of the thermal A factors for methyl and ethyl rupture from chemically activated ethyltrimethylsilane. An application of RRKM theory Journal of Organometallic Chemistry. 32: 47-54. DOI: 10.1016/S0022-328X(00)80159-X |
0.345 |
|
| 1971 |
Hase W, Phillips R, Simons J. Vibrational deactivation of singlet methylene Chemical Physics Letters. 12: 161-165. DOI: 10.1016/0009-2614(71)80640-1 |
0.351 |
|
| 1970 |
Hase WL, Simons JW. Chemically Activated Tetramethylsilane from the Reaction of Singlet Methylene Radicals with Trimethylsilane The Journal of Chemical Physics. 52: 4004-4010. DOI: 10.1063/1.1673600 |
0.32 |
|
| 1970 |
Johnson RL, Hase WL, Simons JW. Kinetics of Chemically Activated Isobutane and Neopentane from the 4358‐ and 3660‐Å Photolyses of Diazomethane with Propane and Isobutane The Journal of Chemical Physics. 52: 3911-3919. DOI: 10.1063/1.1673590 |
0.353 |
|
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