| Year |
Citation |
Score |
| 2024 |
Pandey P, Arandhara M, Houston PL, Qu C, Conte R, Bowman JM, Ramesh SG. Assessing Permutationally Invariant Polynomial and Symmetric Gradient Domain Machine Learning Potential Energy Surfaces for HO. The Journal of Physical Chemistry. A. PMID 38624168 DOI: 10.1021/acs.jpca.4c01044 |
0.411 |
|
| 2024 |
Houston PL, Qu C, Yu Q, Pandey P, Conte R, Nandi A, Bowman JM. No Headache for PIPs: A PIP Potential for Aspirin Runs Much Faster and with Similar Precision Than Other Machine-Learned Potentials. Journal of Chemical Theory and Computation. PMID 38593438 DOI: 10.1021/acs.jctc.4c00054 |
0.728 |
|
| 2024 |
Houston PL, Qu C, Yu Q, Pandey P, Conte R, Nandi A, Bowman JM, Kukolich SG. Formic Acid-Ammonia Heterodimer: A New Δ-Machine Learning CCSD(T)-Level Potential Energy Surface Allows Investigation of the Double Proton Transfer. Journal of Chemical Theory and Computation. PMID 38382541 DOI: 10.1021/acs.jctc.3c01273 |
0.822 |
|
| 2024 |
Pandey P, Qu C, Nandi A, Yu Q, Houston PL, Conte R, Bowman JM. Ab Initio Potential Energy Surface for NaCl-H with Correct Long-Range Behavior. The Journal of Physical Chemistry. A. PMID 38271992 DOI: 10.1021/acs.jpca.3c07687 |
0.837 |
|
| 2024 |
Houston PL, Qu C, Yu Q, Pandey P, Conte R, Nandi A, Bowman JM. A New Method to Avoid Calculation of Negligible Hamiltonian Matrix Elements in CI Calculation. The Journal of Physical Chemistry. A. PMID 38180902 DOI: 10.1021/acs.jpca.3c06985 |
0.785 |
|
| 2023 |
Yu Q, Qu C, Houston PL, Nandi A, Pandey P, Conte R, Bowman JM. A Status Report on "Gold Standard" Machine-Learned Potentials for Water. The Journal of Physical Chemistry Letters. 8077-8087. PMID 37656898 DOI: 10.1021/acs.jpclett.3c01791 |
0.767 |
|
| 2023 |
Qu C, Houston PL, Yu Q, Conte R, Pandey P, Nandi A, Bowman JM. Machine learning classification can significantly reduce the cost of calculating the Hamiltonian matrix in CI calculations. The Journal of Chemical Physics. 159. PMID 37584439 DOI: 10.1063/5.0168590 |
0.79 |
|
| 2023 |
Qu C, Yu Q, Houston PL, Conte R, Nandi A, Bowman JM. Interfacing q-AQUA with a Polarizable Force Field: The Best of Both Worlds. Journal of Chemical Theory and Computation. PMID 37249502 DOI: 10.1021/acs.jctc.3c00334 |
0.76 |
|
| 2023 |
Nandi A, Laude G, Khire SS, Gurav ND, Qu C, Conte R, Yu Q, Li S, Houston PL, Gadre SR, Richardson JO, Evangelista FA, Bowman JM. Ring-Polymer Instanton Tunneling Splittings of Tropolone and Isotopomers using a Δ-Machine Learned CCSD(T) Potential: Theory and Experiment Shake Hands. Journal of the American Chemical Society. 145: 9655-9664. PMID 37078852 DOI: 10.1021/jacs.3c00769 |
0.834 |
|
| 2023 |
Houston PL, Qu C, Yu Q, Conte R, Nandi A, Li JK, Bowman JM. PESPIP: Software to fit complex molecular and many-body potential energy surfaces with permutationally invariant polynomials. The Journal of Chemical Physics. 158: 044109. PMID 36725524 DOI: 10.1063/5.0134442 |
0.799 |
|
| 2022 |
Bowman JM, Qu C, Conte R, Nandi A, Houston PL, Yu Q. Δ-Machine Learned Potential Energy Surfaces and Force Fields. Journal of Chemical Theory and Computation. PMID 36527383 DOI: 10.1021/acs.jctc.2c01034 |
0.801 |
|
| 2022 |
Conte R, Nandi A, Qu C, Yu Q, Houston PL, Bowman JM. Semiclassical and VSCF/VCI Calculations of the Vibrational Energies of - and -Ethanol Using a CCSD(T) Potential Energy Surface. The Journal of Physical Chemistry. A. 126: 7709-7718. PMID 36240438 DOI: 10.1021/acs.jpca.2c06322 |
0.827 |
|
| 2022 |
Han S, Zhao B, Conte R, Malbon CL, Bowman JM, Yarkony DR, Guo H. Nonadiabatic Reactive Quenching of OH(Σ) by H: Origin of High Vibrational Excitation in the HO Product. The Journal of Physical Chemistry. A. PMID 36137233 DOI: 10.1021/acs.jpca.2c05704 |
0.653 |
|
| 2022 |
Houston PL, Nandi A, Bowman JM. A Machine Learning Approach for Rate Constants. III. Application to the Cl(P) + CH → CH + HCl Reaction. The Journal of Physical Chemistry. A. PMID 35960874 DOI: 10.1021/acs.jpca.2c04376 |
0.732 |
|
| 2022 |
Nandi A, Conte R, Qu C, Houston PL, Yu Q, Bowman JM. Quantum Calculations on a New CCSD(T) Machine-Learned Potential Energy Surface Reveal the Leaky Nature of Gas-Phase and Ethanol Conformers. Journal of Chemical Theory and Computation. PMID 35951990 DOI: 10.1021/acs.jctc.2c00760 |
0.832 |
|
| 2022 |
Bowman JM, Qu C, Conte R, Nandi A, Houston PL, Yu Q. The MD17 datasets from the perspective of datasets for gas-phase "small" molecule potentials. The Journal of Chemical Physics. 156: 240901. PMID 35778068 DOI: 10.1063/5.0089200 |
0.819 |
|
| 2022 |
Yu Q, Qu C, Houston PL, Conte R, Nandi A, Bowman JM. q-AQUA: A Many-Body CCSD(T) Water Potential, Including Four-Body Interactions, Demonstrates the Quantum Nature of Water from Clusters to the Liquid Phase. The Journal of Physical Chemistry Letters. 5068-5074. PMID 35652912 DOI: 10.1021/acs.jpclett.2c00966 |
0.817 |
|
| 2022 |
Houston PL, Qu C, Nandi A, Conte R, Yu Q, Bowman JM. Permutationally invariant polynomial regression for energies and gradients, using reverse differentiation, achieves orders of magnitude speed-up with high precision compared to other machine learning methods. The Journal of Chemical Physics. 156: 044120. PMID 35105104 DOI: 10.1063/5.0080506 |
0.767 |
|
| 2021 |
Nandi A, Qu C, Houston PL, Conte R, Yu Q, Bowman JM. A CCSD(T)-Based 4-Body Potential for Water. The Journal of Physical Chemistry Letters. 12: 10318-10324. PMID 34662138 DOI: 10.1021/acs.jpclett.1c03152 |
0.809 |
|
| 2021 |
Qu C, Houston PL, Conte R, Nandi A, Bowman JM. MULTIMODE Calculations of Vibrational Spectroscopy and 1d Interconformer Tunneling Dynamics in Glycine Using a Full-Dimensional Potential Energy Surface. The Journal of Physical Chemistry. A. PMID 34110169 DOI: 10.1021/acs.jpca.1c03738 |
0.831 |
|
| 2021 |
Qu C, Houston PL, Conte R, Nandi A, Bowman JM. Breaking the Coupled Cluster Barrier for Machine-Learned Potentials of Large Molecules: The Case of 15-Atom Acetylacetone. The Journal of Physical Chemistry Letters. 4902-4909. PMID 34006096 DOI: 10.1021/acs.jpclett.1c01142 |
0.817 |
|
| 2021 |
Nandi A, Qu C, Houston PL, Conte R, Bowman JM. Δ-machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD(T) level of theory. The Journal of Chemical Physics. 154: 051102. PMID 33557535 DOI: 10.1063/5.0038301 |
0.822 |
|
| 2021 |
Nandi A, Zhang P, Chen J, Guo H, Bowman JM. Quasiclassical simulations based on cluster models reveal vibration-facilitated roaming in the isomerization of CO adsorbed on NaCl. Nature Chemistry. PMID 33462381 DOI: 10.1038/s41557-020-00612-y |
0.773 |
|
| 2020 |
Fu YL, Lu X, Han YC, Fu B, Zhang DH, Bowman JM. Collision-induced and complex-mediated roaming dynamics in the H + CH → H + CH reaction. Chemical Science. 11: 2148-2154. PMID 34123304 DOI: 10.1039/c9sc05951b |
0.423 |
|
| 2020 |
Conte R, Houston PL, Qu C, Li J, Bowman JM. Full-dimensional, ab initio potential energy surface for glycine with characterization of stationary points and zero-point energy calculations by means of diffusion Monte Carlo and semiclassical dynamics. The Journal of Chemical Physics. 153: 244301. PMID 33380113 DOI: 10.1063/5.0037175 |
0.692 |
|
| 2020 |
Qu C, Conte R, Houston PL, Bowman JM. Full-dimensional potential energy surface for acetylacetone and tunneling splittings. Physical Chemistry Chemical Physics : Pccp. PMID 32969434 DOI: 10.1039/D0Cp04221H |
0.739 |
|
| 2020 |
Chen J, Li J, Bowman JM, Guo H. Energy transfer between vibrationally excited carbon monoxide based on a highly accurate six-dimensional potential energy surface. The Journal of Chemical Physics. 153: 054310. PMID 32770901 DOI: 10.1063/5.0015101 |
0.478 |
|
| 2020 |
Quinn MS, Nauta K, Jordan MJT, Bowman JM, Houston PL, Kable SH. Rotational resonances in the HCO roaming reaction are revealed by detailed correlations. Science (New York, N.Y.). PMID 32763914 DOI: 10.1126/Science.Abc4088 |
0.442 |
|
| 2020 |
Houston P, Conte R, Qu C, Bowman JM. Permutationally invariant polynomial potential energy surfaces for tropolone and H and D atom tunneling dynamics. The Journal of Chemical Physics. 153: 024107. PMID 32668941 DOI: 10.1063/5.0011973 |
0.714 |
|
| 2020 |
Nandi A, Bowman JM, Houston PL. A Machine Learning Approach for Rate Constants II: Clustering, Training, and Predictions for the O(P)+HCl -> OH+Cl Reaction. The Journal of Physical Chemistry. A. PMID 32543849 DOI: 10.1021/Acs.Jpca.0C04348 |
0.721 |
|
| 2020 |
Conte R, Qu C, Houston PL, Bowman JM. Efficient Generation of Permutationally Invariant Potential Energy Surfaces for Large Molecules. Journal of Chemical Theory and Computation. PMID 32212729 DOI: 10.1021/Acs.Jctc.0C00001 |
0.646 |
|
| 2020 |
Yu Q, Bowman JM. Tracking Hydronium/Water Stretches in Magic HO(HO) Clusters Through High-Level Quantum VSCF/VCI Calculations. The Journal of Physical Chemistry. A. PMID 31967827 DOI: 10.1021/Acs.Jpca.9B11983 |
0.398 |
|
| 2020 |
Fu Y, Lu X, Han Y, Fu B, Zhang DH, Bowman JM. Collision-induced and complex-mediated roaming dynamics in the H + C2H4 → H2 + C2H3 reaction Chemical Science. 11: 2148-2154. DOI: 10.1039/C9Sc05951B |
0.426 |
|
| 2020 |
Yang B, Zhang P, Qu C, Stancil P, Bowman J, Balakrishnan N, Forrey R. Full-dimensional quantum dynamics of SO(X3Σ-) in collision with H2 Chemical Physics. 532: 110695. DOI: 10.1016/J.Chemphys.2020.110695 |
0.47 |
|
| 2019 |
Sun G, Lucas M, Song Y, Zhang J, Brazier C, Houston PL, Bowman JM. H-Atom Product Channels in the Ultraviolet Photodissociation of the 2-Propenyl Radical. The Journal of Physical Chemistry. A. PMID 31661966 DOI: 10.1021/Acs.Jpca.9B07797 |
0.446 |
|
| 2019 |
Shu Y, Kryven J, Sampaio de Oliveira-Filho AG, Zhang L, Song GL, Li SL, Meana-Pañeda R, Fu B, Bowman JM, Truhlar DG. Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited Σ state of OH by molecular hydrogen. The Journal of Chemical Physics. 151: 104311. PMID 31521070 DOI: 10.1063/1.5111547 |
0.829 |
|
| 2019 |
Nandi A, Qu C, Bowman JM. Full and fragmented permutationally invariant polynomial potential energy surfaces for trans and cis N-methyl acetamide and isomerization saddle points. The Journal of Chemical Physics. 151: 084306. PMID 31470729 DOI: 10.1063/1.5119348 |
0.77 |
|
| 2019 |
Duong CH, Yang N, Johnson MA, DiRisio RJ, McCoy AB, Yu Q, Bowman JM. Disentangling the Complex Vibrational Mechanics of the Protonated Water Trimer by Rational Control of Its Hydrogen Bonds. The Journal of Physical Chemistry. A. PMID 31430153 DOI: 10.1021/Acs.Jpca.9B05576 |
0.388 |
|
| 2019 |
Houston PL, Nandi A, Bowman JM. A Machine Learning Approach for Prediction of Rate Constants. The Journal of Physical Chemistry Letters. PMID 31423788 DOI: 10.1021/Acs.Jpclett.9B01810 |
0.75 |
|
| 2019 |
Yu Q, Carpenter WB, Lewis NHC, Tokmakoff A, Bowman JM. High-Level VSCF/VCI Calculations Decode the Vibrational Spectrum of the Aqueous Proton. The Journal of Physical Chemistry. B. PMID 31361141 DOI: 10.1021/Acs.Jpcb.9B05723 |
0.444 |
|
| 2019 |
Havenith-Newen M, Schwan R, Qu C, Mani D, Pal N, Schwaab G, van der Meer L, Redlich B, LeForestier C, Bowman J. Observation of the low frequency spectrum of water dimer as a sensitive test of the water dimer potential and dipole moment surfaces. Angewandte Chemie (International Ed. in English). PMID 31350942 DOI: 10.1002/Anie.201906048 |
0.449 |
|
| 2019 |
Qu C, Bowman JM. A fragmented, permutationally invariant polynomial approach for potential energy surfaces of large molecules: Application to N-methyl acetamide. The Journal of Chemical Physics. 150: 141101. PMID 30981221 DOI: 10.1063/1.5092794 |
0.326 |
|
| 2019 |
Nandi A, Qu C, Bowman JM. Using Gradients in Permutationally Invariant Polynomial Potential fitting: A Demonstration for CH4 Using as Few as 100 Configurations. Journal of Chemical Theory and Computation. PMID 30896950 DOI: 10.1021/Acs.Jctc.9B00043 |
0.779 |
|
| 2019 |
Yu Q, Bowman JM. Classical, Thermostatted Ring Polymer, and Quantum VSCF/VCI Calculations of IR Spectra of HO and HO (Eigen) and Comparison With Experiment. The Journal of Physical Chemistry. A. PMID 30657683 DOI: 10.1021/Acs.Jpca.8B11603 |
0.417 |
|
| 2019 |
Koch W, Bonfanti M, Eisenbrandt P, Nandi A, Fu B, Bowman J, Tannor D, Burghardt I. Two-layer Gaussian-based MCTDH study of the S1 ← S0 vibronic absorption spectrum of formaldehyde using multiplicative neural network potentials The Journal of Chemical Physics. 151: 064121. DOI: 10.1063/1.5113579 |
0.751 |
|
| 2018 |
Qu C, Bowman JM. Assessing the Importance of the H(HO) 3-Body Interaction on the Vibrational Frequency Shift of H in the sII Clathrate Hydrate and Comparison with Experiment. The Journal of Physical Chemistry. A. PMID 30525619 DOI: 10.1021/Acs.Jpca.8B11675 |
0.478 |
|
| 2018 |
Yang B, Zhang P, Qu C, Stancil PC, Bowman JM, Balakrishnan N, Forrey RC. Inelastic vibrational dynamics of CS in collision with H using a full-dimensional potential energy surface. Physical Chemistry Chemical Physics : Pccp. PMID 30406236 DOI: 10.1039/C8Cp05819A |
0.395 |
|
| 2018 |
Qu C, Bowman JM. Quantum approaches to vibrational dynamics and spectroscopy: is ease of interpretation sacrificed as rigor increases? Physical Chemistry Chemical Physics : Pccp. PMID 30398247 DOI: 10.1039/c8cp04990d |
0.304 |
|
| 2018 |
Duong CH, Yang N, Kelleher PJ, Johnson MA, DiRisio RJ, McCoy AB, Yu Q, Bowman JM, Henderson BV, Jordan KD. Tag-Free and Isotopomer-Selective Vibrational Spectroscopy of the Cryogenically Cooled HO Cation with Two-Color, IR-IR Double Resonance: Isolating the Spectral Signature of a Single OH Group in the Hydronium Ion Core. The Journal of Physical Chemistry. A. PMID 30351101 DOI: 10.1021/Acs.Jpca.8B08507 |
0.365 |
|
| 2018 |
Nandi A, Qu C, Bowman JM. Diffusion Monte Carlo Calculations of Zero-Point Energies of Methanol and Deuterated Methanol. Journal of Computational Chemistry. PMID 30284291 DOI: 10.1002/Jcc.25601 |
0.792 |
|
| 2018 |
Qu C, Bowman JM. Quantum and classical IR spectra of (HCOOH), (DCOOH) and (DCOOD) using ab initio potential energy and dipole moment surfaces. Faraday Discussions. PMID 30246203 DOI: 10.1039/c8fd00077h |
0.33 |
|
| 2018 |
Heindel JP, Yu Q, Bowman JM, Xantheas SS. Benchmark electronic structure calculations for H3O+(H2O)n, n=0-5 clusters and tests of an existing 1,2,3-body potential energy surface with a new 4-body correction. Journal of Chemical Theory and Computation. PMID 30103598 DOI: 10.1021/Acs.Jctc.8B00598 |
0.417 |
|
| 2018 |
Qu C, Bowman JM. High-dimensional fitting of sparse datasets of CCSD(T) electronic energies and MP2 dipole moments, illustrated for the formic acid dimer and its complex IR spectrum. The Journal of Chemical Physics. 148: 241713. PMID 29960304 DOI: 10.1063/1.5017495 |
0.423 |
|
| 2018 |
Zuraski K, Wang QK, Kwasniewski D, Bowman JM, Reisler H. Predissociation dynamics of the HCl-(HO) tetramer: An experimental and theoretical investigation. The Journal of Chemical Physics. 148: 204303. PMID 29865837 DOI: 10.1063/1.5026585 |
0.482 |
|
| 2018 |
Qu C, Bowman JM. IR Spectra of (HCOOH) and (DCOOH): Experiment, VSCF/VCI, and Ab Initio Molecular Dynamics Calculations Using Full-Dimensional Potential and Dipole Moment Surfaces. The Journal of Physical Chemistry Letters. 2604-2610. PMID 29709189 DOI: 10.1021/Acs.Jpclett.8B00447 |
0.526 |
|
| 2018 |
Qu C, Yu Q, Bowman JM. Permutationally Invariant Potential Energy Surfaces. Annual Review of Physical Chemistry. PMID 29401038 DOI: 10.1146/annurev-physchem-050317-021139 |
0.344 |
|
| 2018 |
Yang B, Zhang P, Qu C, Wang X, Stancil P, Bowman JM, Balakrishnan N, McLaughlin BM, Forrey RC. Full-Dimensional Quantum Dynamics of SiO in Collision with H2. The Journal of Physical Chemistry. A. PMID 29365271 DOI: 10.1021/Acs.Jpca.7B09762 |
0.373 |
|
| 2018 |
Esser TK, Knorke H, Asmis KR, Schöllkopf W, Yu Q, Qu C, Bowman JM, Kaledin M. Deconstructing Prominent Bands in the Terahertz Spectra of H7O3+ and H9O4+: Intermolecular Modes in Eigen Clusters. The Journal of Physical Chemistry Letters. PMID 29360366 DOI: 10.1021/Acs.Jpclett.7B03395 |
0.312 |
|
| 2017 |
Wang QK, Bowman JM. Two-component, ab initio potential energy surface for CO2-H2O, extension to the hydrate clathrate, CO2@(H2O)20, and VSCF/VCI vibrational analyses of both. The Journal of Chemical Physics. 147: 161714. PMID 29096492 DOI: 10.1063/1.4994543 |
0.515 |
|
| 2017 |
Bowman JM, Houston PL. Theories and simulations of roaming. Chemical Society Reviews. PMID 28979955 DOI: 10.1039/C7Cs00578D |
0.404 |
|
| 2017 |
Yu Q, Bowman JM. High-level quantum calculations of the IR spectra of the Eigen, Zundel and Ring isomers of H+(H2O)4 find a single match to experiment. Journal of the American Chemical Society. PMID 28756669 DOI: 10.1021/Jacs.7B05459 |
0.457 |
|
| 2017 |
Duong CH, Gorlova O, Yang N, Kelleher PJ, Yu Q, McCoy AB, Bowman JM, Johnson MA. Disentangling the Complex Vibrational Spectrum of the Protonated Water Trimer, H(+)(H2O)3, with Two-Color IR-IR Photodissociation of the Bare Ion and Anharmonic VSCF/VCI Theory. The Journal of Physical Chemistry Letters. PMID 28737922 DOI: 10.1021/Acs.Jpclett.7B01599 |
0.453 |
|
| 2017 |
Han YC, Tsai PY, Bowman JM, Lin KC. Photodissociation of CH3CHO at 248 nm: identification of the channels of roaming, triple fragmentation and the transition state. Physical Chemistry Chemical Physics : Pccp. PMID 28692092 DOI: 10.1039/C7Cp02952G |
0.44 |
|
| 2017 |
Houston PL, Wang X, Ghosh A, Bowman JM, Quinn MS, Kable SH. Formaldehyde roaming dynamics: Comparison of quasi-classical trajectory calculations and experiments. The Journal of Chemical Physics. 147: 013936. PMID 28688379 DOI: 10.1063/1.4982823 |
0.446 |
|
| 2017 |
Yu Q, Bowman JM. Communication: VSCF/VCI vibrational spectroscopy of H7O3(+) and H9O4(+) using high-level, many-body potential energy surface and dipole moment surfaces. The Journal of Chemical Physics. 146: 121102. PMID 28388101 DOI: 10.1063/1.4979601 |
0.467 |
|
| 2017 |
Wang X, Houston PL, Bowman JM. A new (multi-reference configuration interaction) potential energy surface for H2CO and preliminary studies of roaming. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 375. PMID 28320899 DOI: 10.1098/Rsta.2016.0194 |
0.519 |
|
| 2017 |
Carter S, Wang Y, Bowman JM. The Rovibrational Spectra of Trans- and Cis- HOCO, Calculated by MULTIMODE with Ab Initio Potential Energy and Dipole Moment Surfaces. The Journal of Physical Chemistry. A. PMID 28157298 DOI: 10.1021/Acs.Jpca.6B13013 |
0.454 |
|
| 2017 |
Webb MA, Wang Y, Braams BJ, Bowman JM, Miller TF. Equilibrium clumped-isotope effects in doubly substituted isotopologues of ethane Geochimica Et Cosmochimica Acta. 197: 14-26. DOI: 10.1016/J.Gca.2016.10.001 |
0.378 |
|
| 2016 |
Yang B, Wang XH, Stancil PC, Bowman JM, Balakrishnan N, Forrey RC. Full-dimensional quantum dynamics of rovibrationally inelastic scattering between CN and H2. The Journal of Chemical Physics. 145: 224307. PMID 27984886 DOI: 10.1063/1.4971322 |
0.477 |
|
| 2016 |
Yu Q, Bowman JM. How the Zundel (H5O2(+)) Potential Can Be Used to Predict the Proton Stretch and Bend Frequencies of Larger Protonated Water Clusters. The Journal of Physical Chemistry Letters. 7: 5259-5265. PMID 27973907 DOI: 10.1021/Acs.Jpclett.6B02561 |
0.375 |
|
| 2016 |
Qu C, Bowman JM. An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1-4-mode subspaces. Physical Chemistry Chemical Physics : Pccp. 18: 24835-24840. PMID 27722444 DOI: 10.1039/C6Cp03073D |
0.553 |
|
| 2016 |
Yu Q, Bowman JM. Ab initio potential for H3O+ --> H+ + H2O: A step to a many-body representation of the hydrated proton? Journal of Chemical Theory and Computation. PMID 27673756 DOI: 10.1021/Acs.Jctc.6B00765 |
0.495 |
|
| 2016 |
Li H, Kidwell NM, Wang X, Bowman JM, Lester MI. Velocity map imaging of OH radical products from IR activated (CH3)2COO Criegee intermediates. The Journal of Chemical Physics. 145: 104307. PMID 27634260 DOI: 10.1063/1.4962361 |
0.415 |
|
| 2016 |
Wang Y, Bowman JM. Calculations of the IR spectra of bend fundamentals of (H2O)n=3,4,5 using the WHBB_2 potential and dipole moment surfaces. Physical Chemistry Chemical Physics : Pccp. PMID 27523256 DOI: 10.1039/C6Cp04329A |
0.472 |
|
| 2016 |
Wang X, Bowman JM. Two Pathways for Dissociation of Highly Energized syn-CH3CHOO to OH plus vinoxy. The Journal of Physical Chemistry Letters. PMID 27513186 DOI: 10.1021/Acs.Jpclett.6B01392 |
0.439 |
|
| 2016 |
Yang B, Balakrishnan N, Zhang P, Wang X, Bowman JM, Forrey RC, Stancil PC. Full-dimensional quantum dynamics of CO in collision with H2. The Journal of Chemical Physics. 145: 034308. PMID 27448888 DOI: 10.1063/1.4958951 |
0.473 |
|
| 2016 |
Kidwell NM, Li H, Wang X, Bowman JM, Lester MI. Unimolecular dissociation dynamics of vibrationally activated CH3CHOO Criegee intermediates to OH radical products. Nature Chemistry. 8: 509-14. PMID 27102686 DOI: 10.1038/Nchem.2488 |
0.439 |
|
| 2016 |
Wang Y, Bowman JM, Kamarchik E. Five ab initio potential energy and dipole moment surfaces for hydrated NaCl and NaF. I. Two-body interactions. The Journal of Chemical Physics. 144: 114311. PMID 27004880 DOI: 10.1063/1.4943580 |
0.482 |
|
| 2016 |
Lucas M, Song Y, Zhang J, Brazier C, Houston PL, Bowman JM. Ultraviolet Photodissociation Dynamics of the 1-Propenyl Radical. The Journal of Physical Chemistry. A. PMID 26963771 DOI: 10.1021/Acs.Jpca.6B01056 |
0.459 |
|
| 2016 |
Liu H, Wang Y, Bowman JM. The Quantum Local Monomer IR Spectrum of Liquid D2O at 300 K from 0 to 4000 cm(-1) is in Near Quantitative Agreement with Experiment. The Journal of Physical Chemistry. B. PMID 26906967 DOI: 10.1021/acs.jpcb.6b01722 |
0.364 |
|
| 2016 |
Houston PL, Conte R, Bowman JM. Roaming Under the Microscope: Trajectory Study of Formaldehyde Dissociation. The Journal of Physical Chemistry. A. PMID 26885745 DOI: 10.1021/Acs.Jpca.6B00488 |
0.702 |
|
| 2016 |
Qu C, Bowman JM. Revisiting Adiabatic Switching for Initial Conditions in Quasi-Classical Trajectory Calculations: Application to CH4. The Journal of Physical Chemistry. A. PMID 26881845 DOI: 10.1021/acs.jpca.5b12701 |
0.433 |
|
| 2016 |
Samanta AK, Wang Y, Mancini JS, Bowman JM, Reisler H. Energetics and Predissociation Dynamics of Small Water, HCl, and Mixed HCl-Water Clusters. Chemical Reviews. PMID 26840554 DOI: 10.1021/Acs.Chemrev.5B00506 |
0.434 |
|
| 2016 |
Qu C, Bowman JM. Ab Initio, Embedded Local-Monomer Calculations of Methane Vibrational Energies in Clathrate Hydrates Journal of Physical Chemistry C. 120: 3167-3175. DOI: 10.1021/acs.jpcc.5b11117 |
0.449 |
|
| 2016 |
Wang X, Bowman JM. Calculating Feshbach resonances in HCO using an extension of Qim-path theory International Journal of Quantum Chemistry. 117: 139-145. DOI: 10.1002/Qua.25286 |
0.401 |
|
| 2015 |
Conte R, Qu C, Bowman JM. Permutationally Invariant Fitting of Many-Body, Non-covalent Interactions with Application to Three-Body Methane-Water-Water. Journal of Chemical Theory and Computation. 11: 1631-8. PMID 26574372 DOI: 10.1021/Acs.Jctc.5B00091 |
0.647 |
|
| 2015 |
Wang X, Carter S, Bowman JM. Pruning the Hamiltonian Matrix in MULTIMODE: Test for C2H4 and Application to CH3NO2 Using a New Ab Initio Potential Energy Surface. The Journal of Physical Chemistry. A. PMID 26529348 DOI: 10.1021/Acs.Jpca.5B09816 |
0.555 |
|
| 2015 |
Yu Q, Bowman JM, Fortenberry RC, Mancini JS, Lee TJ, Crawford TD, Klemperer W, Francisco JS. The Structure, Anharmonic Vibrational Frequencies, and Intensities of NNHNN(.) The Journal of Physical Chemistry. A. PMID 26529262 DOI: 10.1021/Acs.Jpca.5B09682 |
0.505 |
|
| 2015 |
Balucani N, Leonori F, Casavecchia P, Fu B, Bowman JM. Crossed Molecular Beams and Quasiclassical Trajectory Surface Hopping Studies of the Multichannel Nonadiabatic O((3)P) + Ethylene Reaction at High Collision Energy. The Journal of Physical Chemistry. A. PMID 26413909 DOI: 10.1021/Acs.Jpca.5B07979 |
0.482 |
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| 2015 |
Homayoon Z, Conte R, Qu C, Bowman JM. Full-dimensional, high-level ab initio potential energy surfaces for H2(H2O) and H2(H2O)2 with application to hydrogen clathrate hydrates. The Journal of Chemical Physics. 143: 084302. PMID 26328838 DOI: 10.1063/1.4929338 |
0.664 |
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| 2015 |
Conte R, Houston PL, Bowman JM. Trajectory and Model Studies of Collisions of Highly Excited Methane with Water Using an ab Initio Potential. The Journal of Physical Chemistry. A. PMID 26299678 DOI: 10.1021/Acs.Jpca.5B06595 |
0.682 |
|
| 2015 |
Fortenberry RC, Yu Q, Mancini JS, Bowman JM, Lee TJ, Crawford TD, Klemperer WF, Francisco JS. Communication: Spectroscopic consequences of proton delocalization in OCHCO(.). The Journal of Chemical Physics. 143: 071102. PMID 26298107 DOI: 10.1063/1.4929345 |
0.493 |
|
| 2015 |
Fernando R, Qu C, Bowman JM, Field RW, Suits AG. Does Infrared Multiphoton Dissociation of Vinyl Chloride Yield Cold Vinylidene? The Journal of Physical Chemistry Letters. 6: 2457-62. PMID 26266719 DOI: 10.1021/Acs.Jpclett.5B01031 |
0.414 |
|
| 2015 |
Wang Y, Bowman JM. Bend Excitation Is Predicted to Greatly Accelerate Isomerization of trans-Hydroxymethylene to Formaldehyde in the Deep Tunneling Region. The Journal of Physical Chemistry Letters. 6: 124-128. PMID 26263100 DOI: 10.1021/Jz5022944 |
0.464 |
|
| 2015 |
Bowman JM, Wang Y, Liu H, Mancini JS. Ab Initio Quantum Approaches to the IR Spectroscopy of Water and Hydrates. The Journal of Physical Chemistry Letters. 6: 366-373. PMID 26261949 DOI: 10.1021/jz502196f |
0.343 |
|
| 2015 |
Liu H, Wang Y, Bowman JM. Quantum calculations of the IR spectrum of liquid water using ab initio and model potential and dipole moment surfaces and comparison with experiment. The Journal of Chemical Physics. 142: 194502. PMID 26001464 DOI: 10.1063/1.4921045 |
0.39 |
|
| 2015 |
Lin HY, Huang YH, Wang X, Bowman JM, Nishimura Y, Witek HA, Lee YP. Infrared identification of the Criegee intermediates syn- and anti-CH₃CHOO, and their distinct conformation-dependent reactivity. Nature Communications. 6: 7012. PMID 25959902 DOI: 10.1038/Ncomms8012 |
0.32 |
|
| 2015 |
Houston PL, Conte R, Bowman JM. A model for energy transfer in collisions of atoms with highly excited molecules. The Journal of Physical Chemistry. A. 119: 4695-710. PMID 25907301 DOI: 10.1021/Acs.Jpca.5B00219 |
0.678 |
|
| 2015 |
Yang B, Zhang P, Wang X, Stancil PC, Bowman JM, Balakrishnan N, Forrey RC. Quantum dynamics of CO-H₂ in full dimensionality. Nature Communications. 6: 6629. PMID 25800802 DOI: 10.1038/Ncomms7629 |
0.447 |
|
| 2015 |
Qu C, Conte R, Houston PL, Bowman JM. "Plug and play" full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH4-H2O. Physical Chemistry Chemical Physics : Pccp. 17: 8172-81. PMID 25726765 DOI: 10.1039/C4Cp05913A |
0.71 |
|
| 2015 |
Mancini JS, Bowman JM. Isolating the spectral signature of H3O(+) in the smallest droplet of dissociated HCl acid. Physical Chemistry Chemical Physics : Pccp. 17: 6222-6. PMID 25656755 DOI: 10.1039/C4Cp05685J |
0.397 |
|
| 2015 |
Fernando R, Dey A, Broderick BM, Fu B, Homayoon Z, Bowman JM, Suits AG. Visible/Infrared Dissociation of NO3: Roaming in the Dark or Roaming on the Ground? The Journal of Physical Chemistry. A. 119: 7163-8. PMID 25407947 DOI: 10.1021/Jp509902D |
0.384 |
|
| 2015 |
Yu Q, Bowman JM. Vibrational second-order perturbation theory (VPT2) using local monomer normal modes Molecular Physics. DOI: 10.1080/00268976.2015.1085109 |
0.426 |
|
| 2015 |
Balucani N, Cartechini L, Casavecchia P, Homayoon Z, Bowman JM. A combined crossed molecular beam and quasiclassical trajectory study of the Titan-relevant N(2D) + D 2O reaction Molecular Physics. 113: 2296-2301. DOI: 10.1080/00268976.2015.1028499 |
0.407 |
|
| 2015 |
Bowman JM, Wang X, Homayoon Z. Ab initio computational spectroscopy and vibrational dynamics of polyatomic molecules: Applications to syn and anti-CH3CHOO and NO3 Journal of Molecular Spectroscopy. 311: 2-11. DOI: 10.1016/J.Jms.2014.12.012 |
0.487 |
|
| 2014 |
Li J, Carter S, Bowman JM, Dawes R, Xie D, Guo H. High-Level, First-Principles, Full-Dimensional Quantum Calculation of the Ro-vibrational Spectrum of the Simplest Criegee Intermediate (CH2OO). The Journal of Physical Chemistry Letters. 5: 2364-9. PMID 26279560 DOI: 10.1021/Jz501059M |
0.551 |
|
| 2014 |
Mancini JS, Bowman JM. Effects of Zero-Point Delocalization on the Vibrational Frequencies of Mixed HCl and Water Clusters. The Journal of Physical Chemistry Letters. 5: 2247-53. PMID 26279542 DOI: 10.1021/Jz500970H |
0.418 |
|
| 2014 |
Homayoon Z, Bowman JM, Balucani N, Casavecchia P. Quasiclassical Trajectory Calculations of the N((2)D) + H2O Reaction Elucidating the Formation Mechanism of HNO and HON Seen in Molecular Beam Experiments. The Journal of Physical Chemistry Letters. 5: 3508-13. PMID 26278601 DOI: 10.1021/Jz501757S |
0.395 |
|
| 2014 |
Homayoon Z, Bowman JM, Evangelista FA. Calculations of Mode-Specific Tunneling of Double-Hydrogen Transfer in Porphycene Agree with and Illuminate Experiment. The Journal of Physical Chemistry Letters. 5: 2723-7. PMID 26277970 DOI: 10.1021/Jz501482V |
0.349 |
|
| 2014 |
de Oliveira-Filho AG, Ornellas FR, Bowman JM. Quasiclassical Trajectory Calculations of the Rate Constant of the OH + HBr → Br + H2O Reaction Using a Full-Dimensional Ab Initio Potential Energy Surface Over the Temperature Range 5 to 500 K. The Journal of Physical Chemistry Letters. 5: 706-12. PMID 26270841 DOI: 10.1021/Jz5000325 |
0.661 |
|
| 2014 |
de Oliveira-Filho AG, Ornellas FR, Bowman JM. Energy disposal and thermal rate constants for the OH + HBr and OH + DBr reactions: quasiclassical trajectory calculations on an accurate potential energy surface. The Journal of Physical Chemistry. A. 118: 12080-8. PMID 25365787 DOI: 10.1021/Jp509430P |
0.717 |
|
| 2014 |
Homayoon Z, Bowman JM. Communication: MULTIMODE calculations of low-lying vibrational states of NO3 using an adiabatic potential energy surface. The Journal of Chemical Physics. 141: 161104. PMID 25362265 DOI: 10.1063/1.4900734 |
0.551 |
|
| 2014 |
Houston PL, Conte R, Bowman JM. Collisional energy transfer in highly excited molecules. The Journal of Physical Chemistry. A. 118: 7758-75. PMID 25116732 DOI: 10.1021/Jp506202G |
0.711 |
|
| 2014 |
Conte R, Houston PL, Bowman JM. Trajectory study of energy transfer and unimolecular dissociation of highly excited allyl with argon. The Journal of Physical Chemistry. A. 118: 7742-57. PMID 25116695 DOI: 10.1021/Jp5062013 |
0.692 |
|
| 2014 |
Samanta AK, Czakó G, Wang Y, Mancini JS, Bowman JM, Reisler H. Experimental and theoretical investigations of energy transfer and hydrogen-bond breaking in small water and HCl clusters. Accounts of Chemical Research. 47: 2700-9. PMID 25072730 DOI: 10.1021/Ar500213Q |
0.441 |
|
| 2014 |
Liu H, Wang Y, Bowman JM. Local-monomer calculations of the intramolecular IR spectra of the cage and prism isomers of HOD(D2O)5 and HOD and D2O ice Ih. The Journal of Physical Chemistry. B. 118: 14124-31. PMID 25010120 DOI: 10.1021/jp5061182 |
0.314 |
|
| 2014 |
Liu H, Wang Y, Bowman JM. Ab initio deconstruction of the vibrational relaxation pathways of dilute HOD in ice Ih. Journal of the American Chemical Society. 136: 5888-91. PMID 24717075 DOI: 10.1021/ja501986t |
0.321 |
|
| 2014 |
Qu C, Bowman JM. Diffusion Monte Carlo calculations of zero-point structures of partially deuterated isotopologues of H7(+). The Journal of Physical Chemistry. B. 118: 8221-6. PMID 24660838 DOI: 10.1021/Jp501371Z |
0.395 |
|
| 2014 |
Czakó G, Bowman JM. Reaction dynamics of methane with F, O, Cl, and Br on ab initio potential energy surfaces. The Journal of Physical Chemistry. A. 118: 2839-64. PMID 24597939 DOI: 10.1021/Jp500085H |
0.455 |
|
| 2014 |
Mancini JS, Samanta AK, Bowman JM, Reisler H. Experiment and theory elucidate the multichannel predissociation dynamics of the HCl trimer: breaking up is hard to do. The Journal of Physical Chemistry. A. 118: 8402-10. PMID 24559271 DOI: 10.1021/Jp5015753 |
0.424 |
|
| 2014 |
Dey A, Fernando R, Abeysekera C, Homayoon Z, Bowman JM, Suits AG. Photodissociation dynamics of nitromethane and methyl nitrite by infrared multiphoton dissociation imaging with quasiclassical trajectory calculations: signatures of the roaming pathway. The Journal of Chemical Physics. 140: 054305. PMID 24511938 DOI: 10.1063/1.4862691 |
0.366 |
|
| 2014 |
Mancini JS, Bowman JM. A new many-body potential energy surface for HCl clusters and its application to anharmonic spectroscopy and vibration-vibration energy transfer in the HCl trimer. The Journal of Physical Chemistry. A. 118: 7367-74. PMID 24444294 DOI: 10.1021/Jp412264T |
0.522 |
|
| 2014 |
Smith JM, Nikow M, Ma J, Wilhelm MJ, Han YC, Sharma AR, Bowman JM, Dai HL. Chemical activation through super energy transfer collisions. Journal of the American Chemical Society. 136: 1682-5. PMID 24428264 DOI: 10.1021/Ja4126966 |
0.474 |
|
| 2014 |
Wang X, Bowman JM. Mode-specific tunneling in the unimolecular dissociation of cis-HOCO to H + CO2. The Journal of Physical Chemistry. A. 118: 684-9. PMID 24405298 DOI: 10.1021/Jp5000655 |
0.413 |
|
| 2014 |
Homayoon Z, Bowman JM. A global potential energy surface describing the N((2)D) + H2O reaction and a quasiclassical trajectory study of the reaction to NH + OH. The Journal of Physical Chemistry. A. 118: 545-53. PMID 24377745 DOI: 10.1021/Jp410935K |
0.453 |
|
| 2014 |
Kamarchik E, Toffoli D, Christiansen O, Bowman JM. Ab initio potential energy and dipole moment surfaces of the F(-)(H2O) complex. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 119: 59-62. PMID 23756053 DOI: 10.1016/J.Saa.2013.04.076 |
0.509 |
|
| 2014 |
Conte R, Houston PL, Bowman JM. Communication: A benchmark-quality, full-dimensional ab initio potential energy surface for Ar-HOCO Journal of Chemical Physics. 140. DOI: 10.1063/1.4871371 |
0.704 |
|
| 2014 |
Xu LH, Lees RM, Hougen JT, Bowman JM, Huang X, Carter S. Comparison of independently calculated ab initio normal-mode displacements for the three C-H stretching vibrations of methanol along the internal rotation path Journal of Molecular Spectroscopy. 299: 11-16. DOI: 10.1016/J.Jms.2014.02.007 |
0.598 |
|
| 2013 |
Wang X, Bowman JM. Zero-point Energy is Needed in Molecular Dynamics Calculations to Access the Saddle Point for H+HCN→H2CN* and cis/trans-HCNH* on a New Potential Energy Surface. Journal of Chemical Theory and Computation. 9: 901-8. PMID 26588734 DOI: 10.1021/Ct301022Q |
0.53 |
|
| 2013 |
Fu B, Bowman JM, Xiao H, Maeda S, Morokuma K. Quasiclassical Trajectory Studies of the Photodissociation Dynamics of NO3 from the D0 and D1 Potential Energy Surfaces. Journal of Chemical Theory and Computation. 9: 893-900. PMID 26588733 DOI: 10.1021/Ct3009792 |
0.45 |
|
| 2013 |
Wang Y, Bowman JM. IR Spectra of the Water Hexamer: Theory, with Inclusion of the Monomer Bend Overtone, and Experiment Are in Agreement. The Journal of Physical Chemistry Letters. 4: 1104-8. PMID 26282028 DOI: 10.1021/Jz400414A |
0.431 |
|
| 2013 |
Wang X, Huang X, Bowman JM, Lee TJ. Anharmonic rovibrational calculations of singlet cyclic C4 using a new ab initio potential and a quartic force field. The Journal of Chemical Physics. 139: 224302. PMID 24329063 DOI: 10.1063/1.4837177 |
0.635 |
|
| 2013 |
Conte R, Houston PL, Bowman JM. Classical trajectory study of energy transfer in collisions of highly excited allyl radical with argon. The Journal of Physical Chemistry. A. 117: 14028-41. PMID 24299271 DOI: 10.1021/Jp410315R |
0.703 |
|
| 2013 |
Mancini JS, Bowman JM. On-the-fly ab intito calculations of anharmonic vibrational frequencies: local-monomer theory and application to HCl clusters. The Journal of Chemical Physics. 139: 164115. PMID 24182012 DOI: 10.1063/1.4826351 |
0.423 |
|
| 2013 |
Wang Y, Bowman JM. Mode-specific tunneling using the Qim path: theory and an application to full-dimensional malonaldehyde. The Journal of Chemical Physics. 139: 154303. PMID 24160509 DOI: 10.1063/1.4824713 |
0.339 |
|
| 2013 |
McKown BG, Ceriotti M, Womack CC, Kamarchik E, Butler LJ, Bowman JM. Effects of high angular momentum on the unimolecular dissociation of CD2CD2OH: theory and comparisons with experiment. The Journal of Physical Chemistry. A. 117: 10951-63. PMID 24124756 DOI: 10.1021/Jp407913T |
0.443 |
|
| 2013 |
Sun M, Wang Y, Carey SJ, Mitchell EG, Bowman J, Kukolich SG. Calculations and measurements of the deuterium tunneling frequency in the propiolic acid-formic acid dimer and description of a newly constructed Fourier transform microwave spectrometer. The Journal of Chemical Physics. 139: 084316. PMID 24007006 DOI: 10.1063/1.4818529 |
0.34 |
|
| 2013 |
Liu H, Wang Y, Bowman JM. Vibrational analysis of an ice Ih model from 0 to 4000 cm(-1) using the ab initio WHBB potential energy surface. The Journal of Physical Chemistry. B. 117: 10046-52. PMID 23924359 DOI: 10.1021/jp405865c |
0.326 |
|
| 2013 |
Conte R, Fu B, Kamarchik E, Bowman JM. A novel Gaussian Binning (1GB) analysis of vibrational state distributions in highly excited H2O from reactive quenching of OH∗ by H2. The Journal of Chemical Physics. 139: 044104. PMID 23901957 DOI: 10.1063/1.4816277 |
0.694 |
|
| 2013 |
Barragán P, Pérez de Tudela R, Qu C, Prosmiti R, Bowman JM. Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of H7+/D7+ clusters using an ab initio potential energy surface. The Journal of Chemical Physics. 139: 024308. PMID 23862944 DOI: 10.1063/1.4812557 |
0.407 |
|
| 2013 |
Fu B, Zhang DH, Bowman JM. Quasiclassical trajectory studies of 18O(3P) + NO2 isotope exchange and reaction to O2 + NO on D0 and D1 potentials. The Journal of Chemical Physics. 139: 024303. PMID 23862939 DOI: 10.1063/1.4812802 |
0.486 |
|
| 2013 |
Czakó G, Liu R, Yang M, Bowman JM, Guo H. Quasiclassical trajectory studies of the O(3P) + CX4(vk = 0, 1) → OXv + CX3(n1n2n3n4) [X = H and D] reactions on an ab initio potential energy surface. The Journal of Physical Chemistry. A. 117: 6409-20. PMID 23808940 DOI: 10.1021/Jp4038107 |
0.494 |
|
| 2013 |
Mann JE, Xie Z, Savee JD, Bowman JM, Continetti RE. Vibrational excitation and product branching ratios in dissociation of the isotopologs of H3O: experiment and theory. The Journal of Physical Chemistry. A. 117: 7256-66. PMID 23668439 DOI: 10.1021/Jp4010949 |
0.643 |
|
| 2013 |
Mancini JS, Bowman JM. Communication: A new ab initio potential energy surface for HCl-H2O, diffusion Monte Carlo calculations of D0 and a delocalized zero-point wavefunction. The Journal of Chemical Physics. 138: 121102. PMID 23556702 DOI: 10.1063/1.4799231 |
0.536 |
|
| 2013 |
Ch'ng LC, Samanta AK, Wang Y, Bowman JM, Reisler H. Experimental and theoretical investigations of the dissociation energy (D0) and dynamics of the water trimer, (H2O)3. The Journal of Physical Chemistry. A. 117: 7207-16. PMID 23536966 DOI: 10.1021/Jp401155V |
0.476 |
|
| 2013 |
Homayoon Z, Bowman JM. Quasiclassical trajectory study of CH3NO2 decomposition via roaming mediated isomerization using a global potential energy surface. The Journal of Physical Chemistry. A. 117: 11665-72. PMID 23327612 DOI: 10.1021/Jp312076Z |
0.478 |
|
| 2013 |
Huang X, Fortenberry RC, Wang Y, Francisco JS, Crawford TD, Bowman JM, Lee TJ. Dipole surface and infrared intensities for the cis- and trans-HOCO and DOCO radicals. The Journal of Physical Chemistry. A. 117: 6932-9. PMID 23199284 DOI: 10.1021/Jp3102546 |
0.607 |
|
| 2013 |
Wang Y, Carter S, Bowman JM. Variational calculations of vibrational energies and IR spectra of trans- and cis-HOCO using new ab initio potential energy and dipole moment surfaces. The Journal of Physical Chemistry. A. 117: 9343-52. PMID 23151059 DOI: 10.1021/Jp309911W |
0.519 |
|
| 2013 |
Homayoon Z, Bowman JM, Dey A, Abeysekera C, Fernando R, Suits AG. Experimental and theoretical studies of roaming dynamics in the unimolecular dissociation of CH3NO2 to CH3O+NO Zeitschrift Fur Physikalische Chemie. 227: 1267-1280. DOI: 10.1524/Zpch.2013.0409 |
0.31 |
|
| 2013 |
Yang B, Stancil PC, Balakrishnan N, Forrey RC, Bowman JM. QUANTUM CALCULATION OF INELASTIC CO COLLISIONS WITH H. I. ROTATIONAL QUENCHING OF LOW-LYING ROTATIONAL LEVELS The Astrophysical Journal. 771: 49. DOI: 10.1088/0004-637X/771/1/49 |
0.443 |
|
| 2013 |
Qu C, Bowman JM. Full-dimensional, ab initio potential energy surface for CH3OH → CH3 + OH Molecular Physics. 111: 1964-1971. DOI: 10.1080/00268976.2013.765609 |
0.423 |
|
| 2013 |
Kamarchik E, Bowman JM. Coupling of low- and high-frequency vibrational modes: Broadening in the infrared spectrum of F-(H2O)2 Journal of Physical Chemistry Letters. 4: 2964-2969. DOI: 10.1021/Jz4013867 |
0.463 |
|
| 2013 |
Mann JE, Xie Z, Savee JD, Bowman JM, Continetti RE. Vibrational excitation and product branching ratios in dissociation of the isotopologs of H3O: Experiment and theory Journal of Physical Chemistry A. 117: 7256-7266. DOI: 10.1021/jp4010949 |
0.469 |
|
| 2013 |
Han Y, Bowman JM. Reactant zero-point energy is needed to access the saddle point in molecular dynamics calculations of the association reaction H+C2D2→C2D2H∗ Chemical Physics Letters. 556: 39-43. DOI: 10.1016/J.Cplett.2012.11.055 |
0.519 |
|
| 2013 |
Qu C, Prosmiti R, Bowman JM. MULTIMODE calculations of the infrared spectra of H 7 + and D 7 + using ab initio potential energy and dipole moment surfaces Theoretical Chemistry Accounts. 132. DOI: 10.1007/s00214-013-1413-1 |
0.431 |
|
| 2012 |
Cheng TC, Jiang L, Asmis KR, Wang Y, Bowman JM, Ricks AM, Duncan MA. Mid- and Far-IR Spectra of H5(+) and D5(+) Compared to the Predictions of Anharmonic Theory. The Journal of Physical Chemistry Letters. 3: 3160-6. PMID 26296023 DOI: 10.1021/Jz301276F |
0.466 |
|
| 2012 |
Liu R, Yang M, Czakó G, Bowman JM, Li J, Guo H. Mode Selectivity for a "Central" Barrier Reaction: Eight-Dimensional Quantum Studies of the O((3)P) + CH4 → OH + CH3 Reaction on an Ab Initio Potential Energy Surface. The Journal of Physical Chemistry Letters. 3: 3776-80. PMID 26291110 DOI: 10.1021/Jz301735M |
0.428 |
|
| 2012 |
Liu H, Wang Y, Bowman JM. Quantum Calculations of Intramolecular IR Spectra of Ice Models Using Ab Initio Potential and Dipole Moment Surfaces. The Journal of Physical Chemistry Letters. 3: 3671-6. PMID 26291094 DOI: 10.1021/jz3016777 |
0.312 |
|
| 2012 |
Zhang Z, Zhou Y, Zhang DH, Czakó G, Bowman JM. Theoretical Study of the Validity of the Polanyi Rules for the Late-Barrier Cl + CHD3 Reaction. The Journal of Physical Chemistry Letters. 3: 3416-9. PMID 26290965 DOI: 10.1021/Jz301649W |
0.554 |
|
| 2012 |
Fu B, Han YC, Bowman JM, Leonori F, Balucani N, Angelucci L, Occhiogrosso A, Petrucci R, Casavecchia P. Experimental and theoretical studies of the O(3P) + C2H4 reaction dynamics: collision energy dependence of branching ratios and extent of intersystem crossing. The Journal of Chemical Physics. 137: 22A532. PMID 23249069 DOI: 10.1063/1.4746758 |
0.494 |
|
| 2012 |
Fu B, Han Y, Bowman JM. Three-state surface hopping calculations of acetaldehyde photodissociation to CH3 + HCO on ab initio potential surfaces. Faraday Discussions. 157: 27-39; discussion 11. PMID 23230762 DOI: 10.1039/C2Fd20010D |
0.509 |
|
| 2012 |
Carter S, Sharma AR, Bowman JM. First-principles calculations of rovibrational energies, dipole transition intensities and partition function for ethylene using MULTIMODE. The Journal of Chemical Physics. 137: 154301. PMID 23083159 DOI: 10.1063/1.4758005 |
0.534 |
|
| 2012 |
Ch'ng LC, Samanta AK, Czakó G, Bowman JM, Reisler H. Experimental and theoretical investigations of energy transfer and hydrogen-bond breaking in the water dimer. Journal of the American Chemical Society. 134: 15430-5. PMID 22917255 DOI: 10.1021/Ja305500X |
0.474 |
|
| 2012 |
Niehues G, Kaledin AL, Bowman JM, Havenith M. Driving of a small solvated peptide in the IR and THz range--a comparative study of energy flow. The Journal of Physical Chemistry. B. 116: 10020-5. PMID 22845680 DOI: 10.1021/Jp3021358 |
0.362 |
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| 2012 |
Homayoon Z, Jambrina PG, Aoiz FJ, Bowman JM. Communication: rate coefficients from quasiclassical trajectory calculations from the reverse reaction: The Mu + H2 reaction re-visited. The Journal of Chemical Physics. 137: 021102. PMID 22803521 DOI: 10.1063/1.4734316 |
0.416 |
|
| 2012 |
Wang Y, Babin V, Bowman JM, Paesani F. The water hexamer: cage, prism, or both. Full dimensional quantum simulations say both. Journal of the American Chemical Society. 134: 11116-9. PMID 22731508 DOI: 10.1021/Ja304528M |
0.421 |
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| 2012 |
Barragán P, Prosmiti R, Wang Y, Bowman JM. Full-dimensional (15-dimensional) ab initio analytical potential energy surface for the H7+ cluster. The Journal of Chemical Physics. 136: 224302. PMID 22713042 DOI: 10.1063/1.4726126 |
0.51 |
|
| 2012 |
Han YC, Sharma AR, Bowman JM. Quasiclassical trajectory study of fast H-atom collisions with acetylene. The Journal of Chemical Physics. 136: 214313. PMID 22697549 DOI: 10.1063/1.4728069 |
0.461 |
|
| 2012 |
Fu B, Han YC, Bowman JM, Angelucci L, Balucani N, Leonori F, Casavecchia P. Intersystem crossing and dynamics in O(3P) + C2H4 multichannel reaction: experiment validates theory. Proceedings of the National Academy of Sciences of the United States of America. 109: 9733-8. PMID 22665777 DOI: 10.1073/Pnas.1202672109 |
0.432 |
|
| 2012 |
Li J, Xie C, Ma J, Wang Y, Dawes R, Xie D, Bowman JM, Guo H. Quasi-classical trajectory study of the HO + CO → H + CO2 reaction on a new ab initio based potential energy surface. The Journal of Physical Chemistry. A. 116: 5057-67. PMID 22574932 DOI: 10.1021/Jp302278R |
0.564 |
|
| 2012 |
Czakó G, Bowman JM. Dynamics of the O(3P) + CHD3(vCH = 0,1) reactions on an accurate ab initio potential energy surface. Proceedings of the National Academy of Sciences of the United States of America. 109: 7997-8001. PMID 22566657 DOI: 10.1073/Pnas.1202307109 |
0.491 |
|
| 2012 |
Wang Y, Bowman JM. Coupled-monomers in molecular assemblies: theory and application to the water tetramer, pentamer, and ring hexamer. The Journal of Chemical Physics. 136: 144113. PMID 22502507 DOI: 10.1063/1.3700165 |
0.346 |
|
| 2012 |
Kamarchik E, Rodrigo C, Bowman JM, Reisler H, Krylov AI. Overtone-induced dissociation and isomerization dynamics of the hydroxymethyl radical (CH2OH and CD2OH). I. A theoretical study. The Journal of Chemical Physics. 136: 084304. PMID 22380039 DOI: 10.1063/1.3685891 |
0.477 |
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| 2012 |
Czakó G, Bowman JM. Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Cl(2P, 2P(3/2) + CH4 → HCl + CH3 and H + CH3Cl reactions. The Journal of Chemical Physics. 136: 044307. PMID 22299871 DOI: 10.1063/1.3679014 |
0.461 |
|
| 2012 |
Li J, Wang Y, Jiang B, Ma J, Dawes R, Xie D, Bowman JM, Guo H. Communication: a chemically accurate global potential energy surface for the HO + CO → H + CO2 reaction. The Journal of Chemical Physics. 136: 041103. PMID 22299853 DOI: 10.1063/1.3680256 |
0.544 |
|
| 2012 |
Sharma AR, Bowman JM, Nesbitt DJ. Large-amplitude dynamics in vinyl radical: The role of quantum tunneling as an isomerization mechanism Journal of Chemical Physics. 136. PMID 22280758 DOI: 10.1063/1.3666987 |
0.565 |
|
| 2012 |
Bytautas L, Bowman JM, Huang X, Varandas AJC. Accurate Potential Energy Surfaces and Beyond: Chemical Reactivity, Binding, Long-Range Interactions, and Spectroscopy Advances in Physical Chemistry. 2012: 1-4. DOI: 10.1155/2012/679869 |
0.601 |
|
| 2012 |
Carter S, Bowman JM, Handy NC. Multimode calculations of rovibrational energies of C 2H 4 and C 2D 4 Molecular Physics. 110: 775-781. DOI: 10.1080/00268976.2012.669504 |
0.444 |
|
| 2012 |
Zhang B, Liu K, Czakó G, Bowman JM. Translational energy dependence of the Cl + CH4(vb = 0, 1) reactions: a joint crossed-beam and quasiclassical trajectory study Molecular Physics. 110: 1617-1626. DOI: 10.1080/00268976.2012.662600 |
0.484 |
|
| 2011 |
Czakó G, Wang Y, Bowman JM. Communication: quasiclassical trajectory calculations of correlated product-state distributions for the dissociation of (H2O)2 and (D2O)2. The Journal of Chemical Physics. 135: 151102. PMID 22029289 DOI: 10.1063/1.3655564 |
0.472 |
|
| 2011 |
Czakó G, Bowman JM. Dynamics of the reaction of methane with chlorine atom on an accurate potential energy surface. Science (New York, N.Y.). 334: 343-6. PMID 22021853 DOI: 10.1126/Science.1208514 |
0.5 |
|
| 2011 |
Wang Y, Bowman JM. Communication: rigorous calculation of dissociation energies (D0) of the water trimer, (H2O)3 and (D2O)3. The Journal of Chemical Physics. 135: 131101. PMID 21992272 DOI: 10.1063/1.3647584 |
0.438 |
|
| 2011 |
Carter S, Sharma AR, Bowman JM. Multimode calculations of rovibrational energies and dipole transition intensities for polyatomic molecules with torsional motion: application to H2O2. The Journal of Chemical Physics. 135: 014308. PMID 21744903 DOI: 10.1063/1.3604935 |
0.509 |
|
| 2011 |
Chen C, Braams B, Lee DY, Bowman JM, Houston PL, Stranges D. The dynamics of allyl radical dissociation. The Journal of Physical Chemistry. A. 115: 6797-804. PMID 21696213 DOI: 10.1021/Jp109344G |
0.438 |
|
| 2011 |
Cheng M, Feng Y, Du Y, Zhu Q, Zheng W, Czakó G, Bowman JM. Communication: probing the entrance channels of the X+CH4→HX+CH3 (X = F, Cl, Br, I) reactions via photodetachment of X(-)-CH4. The Journal of Chemical Physics. 134: 191102. PMID 21599037 DOI: 10.1063/1.3591179 |
0.331 |
|
| 2011 |
Fu B, Shepler BC, Bowman JM. Three-state trajectory surface hopping studies of the photodissociation dynamics of formaldehyde on ab initio potential energy surfaces. Journal of the American Chemical Society. 133: 7957-68. PMID 21526775 DOI: 10.1021/Ja201559R |
0.492 |
|
| 2011 |
Wang Y, Bowman JM. Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters. The Journal of Chemical Physics. 134: 154510. PMID 21513398 DOI: 10.1063/1.3579995 |
0.427 |
|
| 2011 |
Kamarchik E, Wang Y, Bowman JM. Quantum vibrational analysis and infrared spectra of microhydrated sodium ions using an ab initio potential. The Journal of Chemical Physics. 134: 114311. PMID 21428623 DOI: 10.1063/1.3567186 |
0.482 |
|
| 2011 |
Bowman JM, Czakó G, Fu B. High-dimensional ab initio potential energy surfaces for reaction dynamics calculations. Physical Chemistry Chemical Physics : Pccp. 13: 8094-111. PMID 21399779 DOI: 10.1039/c0cp02722g |
0.372 |
|
| 2011 |
Wang Y, Huang X, Shepler BC, Braams BJ, Bowman JM. Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer. The Journal of Chemical Physics. 134: 094509. PMID 21384987 DOI: 10.1063/1.3554905 |
0.592 |
|
| 2011 |
Czakó G, Bowman JM. An ab initio spin-orbit-corrected potential energy surface and dynamics for the F + CH4 and F + CHD3 reactions. Physical Chemistry Chemical Physics : Pccp. 13: 8306-12. PMID 21311810 DOI: 10.1039/C0Cp02456B |
0.463 |
|
| 2011 |
Bowman JM, Shepler BC. Roaming radicals. Annual Review of Physical Chemistry. 62: 531-53. PMID 21219149 DOI: 10.1146/annurev-physchem-032210-103518 |
0.318 |
|
| 2011 |
Chakraborty A, Truhlar DG, Bowman JM, Carter S. Erratum: “Calculation of converged rovibrational energies and partition function for methane using vibrational–rotational configuration interaction” [J. Chem. Phys. 121, 2071 (2004)] The Journal of Chemical Physics. 135: 119904. DOI: 10.1063/1.3630921 |
0.527 |
|
| 2011 |
Han YC, Shepler BC, Bowman JM. Quasiclassical trajectory calculations of the dissociation dynamics of CH3CHO at high energy yield many products Journal of Physical Chemistry Letters. 2: 1715-1719. DOI: 10.1021/Jz200719X |
0.451 |
|
| 2011 |
McGuire BA, Wang Y, Bowman JM, Widicus Weaver SL. Do H5 + and its isotopologues have rotational spectra? Journal of Physical Chemistry Letters. 2: 1405-1407. DOI: 10.1021/Jz2005539 |
0.454 |
|
| 2011 |
Shepler BC, Han Y, Bowman JM. Are roaming and conventional saddle points for H2CO and CH 3CHO dissociation to molecular products isolated from each other? Journal of Physical Chemistry Letters. 2: 834-838. DOI: 10.1021/Jz2002138 |
0.457 |
|
| 2010 |
Xie Z, Bowman JM. Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization. Journal of Chemical Theory and Computation. 6: 26-34. PMID 26614316 DOI: 10.1021/ct9004917 |
0.584 |
|
| 2010 |
Kamarchik E, Bowman JM. Quantum vibrational analysis of hydrated ions using an ab initio potential. The Journal of Physical Chemistry. A. 114: 12945-51. PMID 21080684 DOI: 10.1021/Jp108255K |
0.437 |
|
| 2010 |
Conforti PF, Braunstein M, Braams BJ, Bowman JM. Global potential energy surfaces for O((3)P) + H2O((1)A1) collisions. The Journal of Chemical Physics. 133: 164312. PMID 21033793 DOI: 10.1063/1.3475564 |
0.45 |
|
| 2010 |
Lehman JH, Dempsey LP, Lester MI, Fu B, Kamarchik E, Bowman JM. Collisional quenching of OD A 2Σ+ by H2: experimental and theoretical studies of the state-resolved OD X 2Π product distribution and branching fraction. The Journal of Chemical Physics. 133: 164307. PMID 21033788 DOI: 10.1063/1.3487734 |
0.42 |
|
| 2010 |
Fu B, Kamarchik E, Bowman JM. Quasiclassical trajectory study of the postquenching dynamics of OH A 2Σ+ by H2/D2 on a global potential energy surface. The Journal of Chemical Physics. 133: 164306. PMID 21033787 DOI: 10.1063/1.3488167 |
0.477 |
|
| 2010 |
Czakó G, Shuai Q, Liu K, Bowman JM. Communication: Experimental and theoretical investigations of the effects of the reactant bending excitations in the F + CHD3 reaction. The Journal of Chemical Physics. 133: 131101. PMID 20942514 DOI: 10.1063/1.3490795 |
0.38 |
|
| 2010 |
Mann JE, Xie Z, Savee JD, Bowman JM, Continetti RE. Dissociation dynamics of isotopologs of CH₅ studied by charge exchange of CH₅+ with Cs and quasiclassical trajectory calculations. The Journal of Physical Chemistry. A. 114: 11408-16. PMID 20942469 DOI: 10.1021/Jp105119V |
0.614 |
|
| 2010 |
Wang Y, Bowman JM, Huang X. Communication: Prediction of the rate constant of bimolecular hydrogen exchange in the water dimer using an ab initio potential energy surface. The Journal of Chemical Physics. 133: 111103. PMID 20866118 DOI: 10.1063/1.3481579 |
0.681 |
|
| 2010 |
Zhang W, Zhou Y, Wu G, Lu Y, Pan H, Fu B, Shuai Q, Liu L, Liu S, Zhang L, Jiang B, Dai D, Lee SY, Xie Z, Xie Z, ... ... Bowman JM, et al. Depression of reactivity by the collision energy in the single barrier H + CD4 -> HD + CD3 reaction. Proceedings of the National Academy of Sciences of the United States of America. 107: 12782-5. PMID 20615988 DOI: 10.1073/Pnas.1006910107 |
0.632 |
|
| 2010 |
Kamarchik E, Kostko O, Bowman JM, Ahmed M, Krylov AI. Spectroscopic signatures of proton transfer dynamics in the water dimer cation. The Journal of Chemical Physics. 132: 194311. PMID 20499967 DOI: 10.1063/1.3432198 |
0.446 |
|
| 2010 |
Czakó G, Kaledin AL, Bowman JM. A practical method to avoid zero-point leak in molecular dynamics calculations: application to the water dimer. The Journal of Chemical Physics. 132: 164103. PMID 20441254 DOI: 10.1063/1.3417999 |
0.457 |
|
| 2010 |
Kamarchik E, Fu B, Bowman JM. Communications: Classical trajectory study of the postquenching dynamics of OH A 2Sigma+ by H2 initiated at conical intersections. The Journal of Chemical Physics. 132: 091102. PMID 20210382 DOI: 10.1063/1.3336402 |
0.517 |
|
| 2010 |
Wang D, Xie Z, Bowman JM. Seven-degree-of-freedom, quantum scattering dynamics study of the H2D+ + H2 reaction. The Journal of Chemical Physics. 132: 084305. PMID 20192300 DOI: 10.1063/1.3329730 |
0.603 |
|
| 2010 |
Czakó G, Bowman JM. Quasiclassical trajectory calculations of correlated product distributions for the F + CHD3(v1 = 0, 1) reactions using an ab initio potential energy surface. The Journal of Chemical Physics. 131: 244302. PMID 20059068 DOI: 10.1063/1.3276633 |
0.429 |
|
| 2010 |
Czakó G, Bowman JM. CH stretching excitation steers the F atom to the CD bond in the F + CHD3 reaction. Journal of the American Chemical Society. 131: 17534-5. PMID 19908862 DOI: 10.1021/Ja906886Z |
0.4 |
|
| 2010 |
Kamarchik E, Koziol L, Reisler H, Bowman JM, Krylov AI. Roaming pathway leading to unexpected water + vinyl products in C 2H4OH dissociation Journal of Physical Chemistry Letters. 1: 3058-3065. DOI: 10.1021/Jz1011884 |
0.491 |
|
| 2010 |
Chen C, Braams B, Lee DY, Bowman JM, Houston PL, Stranges D. Evidence for vinylidene production in the photodissociation of the allyl radical Journal of Physical Chemistry Letters. 1: 1875-1880. DOI: 10.1021/Jz100638V |
0.361 |
|
| 2010 |
Bowman JM, Braams BJ, Carter S, Chen C, Czakó G, Fu B, Huang X, Kamarchik E, Sharma AR, Shepler BC, Wang Y, Xie Z. Ab-initio-based potential energy surfaces for complex molecules and molecular complexes Journal of Physical Chemistry Letters. 1: 1866-1874. DOI: 10.1021/Jz100626H |
0.646 |
|
| 2010 |
Cheng TC, Bandyopadyay B, Wang Y, Carter S, Braams BJ, Bowman JM, Duncan MA. Shared-proton mode lights up the infrared spectrum of fluxional cations H5 + and D5+ Journal of Physical Chemistry Letters. 1: 758-762. DOI: 10.1021/Jz100048V |
0.466 |
|
| 2010 |
Mann JE, Xie Z, Savee JD, Bowman JM, Continetti RE. Dissociation dynamics of isotopologs of CH5 studied by charge exchange of CH5 + with Cs and quasiclassical trajectory calculations Journal of Physical Chemistry A. 114: 11408-11416. DOI: 10.1021/jp105119v |
0.442 |
|
| 2010 |
Czakó G, Kaledin AL, Bowman JM. Zero-point energy constrained quasiclassical, classical, and exact quantum simulations of isomerizations and radial distribution functions of the water trimer using an ab initio potential energy surface Chemical Physics Letters. 500: 217-222. DOI: 10.1016/J.Cplett.2010.10.015 |
0.49 |
|
| 2010 |
Wang Y, Bowman JM. Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters Chemical Physics Letters. 491: 1-10. DOI: 10.1016/J.Cplett.2010.03.025 |
0.474 |
|
| 2009 |
Carter S, Sharma AR, Bowman JM, Rosmus P, Tarroni R. Calculations of rovibrational energies and dipole transition intensities for polyatomic molecules using MULTIMODE. The Journal of Chemical Physics. 131: 224106. PMID 20001023 DOI: 10.1063/1.3266577 |
0.499 |
|
| 2009 |
Goncharov V, Lahankar SA, Farnum JD, Bowman JM, Suits AG. Roaming dynamics in formaldehyde-d2 dissociation. The Journal of Physical Chemistry. A. 113: 15315-9. PMID 19775138 DOI: 10.1021/Jp906248J |
0.464 |
|
| 2009 |
Wang Y, Shepler BC, Braams BJ, Bowman JM. Full-dimensional, ab initio potential energy and dipole moment surfaces for water. The Journal of Chemical Physics. 131: 054511. PMID 19673578 DOI: 10.1063/1.3196178 |
0.51 |
|
| 2009 |
Koziol L, Mozhayskiy VA, Braams BJ, Bowman JM, Krylov AI. Ab initio calculation of the photoelectron spectra of the hydroxycarbene diradicals. The Journal of Physical Chemistry. A. 113: 7802-9. PMID 19569718 DOI: 10.1021/Jp903476W |
0.456 |
|
| 2009 |
Kamarchik E, Wang Y, Bowman J. Reduced-dimensional quantum approach to tunneling splittings using saddle-point normal coordinates. The Journal of Physical Chemistry. A. 113: 7556-62. PMID 19552477 DOI: 10.1021/Jp901027G |
0.43 |
|
| 2009 |
Chen C, Shepler BC, Braams BJ, Bowman JM. Quasiclassical trajectory calculations of the HO2 + NO reaction on a global potential energy surface. Physical Chemistry Chemical Physics : Pccp. 11: 4722-7. PMID 19492125 DOI: 10.1039/B823031E |
0.522 |
|
| 2009 |
Sharma AR, Braams BJ, Carter S, Shepler BC, Bowman JM. Full-dimensional ab initio potential energy surface and vibrational configuration interaction calculations for vinyl. The Journal of Chemical Physics. 130: 174301. PMID 19425770 DOI: 10.1063/1.3120607 |
0.556 |
|
| 2009 |
Shank A, Wang Y, Kaledin A, Braams BJ, Bowman JM. Accurate ab initio and "hybrid" potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer. The Journal of Chemical Physics. 130: 144314. PMID 19368452 DOI: 10.1063/1.3112403 |
0.523 |
|
| 2009 |
Kaledin M, Kaledin AL, Bowman JM, Ding J, Jordan KD. Calculation of the vibrational spectra of H5O2(+) and its deuterium-substituted isotopologues by molecular dynamics simulations. The Journal of Physical Chemistry. A. 113: 7671-7. PMID 19368403 DOI: 10.1021/Jp900737R |
0.507 |
|
| 2009 |
Czakó G, Shepler BC, Braams BJ, Bowman JM. Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4-->HF+CH3 reaction. The Journal of Chemical Physics. 130: 084301. PMID 19256605 DOI: 10.1063/1.3068528 |
0.474 |
|
| 2009 |
Christoffel KM, Bowman JM. Three reaction pathways in the H + HCO --> H2 + CO reaction. The Journal of Physical Chemistry. A. 113: 4138-44. PMID 19235994 DOI: 10.1021/jp810517e |
0.333 |
|
| 2009 |
Mann JE, Xie Z, Savee JD, Bowman JM, Continetti RE. Production of vibrationally excited H 2 O from charge exchange of H 3 O+ with cesium Journal of Chemical Physics. 130. PMID 19191369 DOI: 10.1063/1.3068334 |
0.562 |
|
| 2009 |
Braams BJ, Bowman JM. Permutationally invariant potential energy surfaces in high dimensionality International Reviews in Physical Chemistry. 28: 577-606. DOI: 10.1080/01442350903234923 |
0.339 |
|
| 2009 |
Carter S, Handy NC, Bowman JM. High torsional vibrational energies of H2O2 and CH3OH studied by MULTIMODE with a large amplitude motion coupled to two effective contraction schemes Molecular Physics. 107: 727-737. DOI: 10.1080/00268970802467986 |
0.491 |
|
| 2009 |
Carter S, Sharma AR, Bowman JM, Rosmus P, Tarroni R. Calculations of rovibrational energies and dipole transition intensities for polyatomic molecules using MULTIMODE Journal of Chemical Physics. 131. DOI: 10.1063/1.3266577 |
0.391 |
|
| 2009 |
Warmbier R, Schneider R, Sharma AR, Braams BJ, Bowman JM, Hauschildt PH. Ab initio modeling of molecular IR spectra of astrophysical interest: Application to CH4 Astronomy and Astrophysics. 495: 655-661. DOI: 10.1051/0004-6361:200810983 |
0.457 |
|
| 2009 |
Christoffel KM, Bowman JM. Three reaction pathways in the H + HCO → H 2 + CO reaction Journal of Physical Chemistry A. 113: 4138-4144. DOI: 10.1021/Jp810517E |
0.444 |
|
| 2009 |
Czakó G, Nagy B, Tasi G, Somogyi AR, Šimunek J, Noga J, Braams BJ, Bowman JM, Császár AG. Proton affinity and enthalpy of formation of formaldehyde International Journal of Quantum Chemistry. 109: 2393-2409. DOI: 10.1002/Qua.22009 |
0.448 |
|
| 2008 |
Shepler BC, Epifanovsky E, Zhang P, Bowman JM, Krylov AI, Morokuma K. Photodissociation dynamics of formaldehyde initiated at the T1/S0 minimum energy crossing configurations. The Journal of Physical Chemistry. A. 112: 13267-70. PMID 19053567 DOI: 10.1021/Jp808410P |
0.458 |
|
| 2008 |
Wang Y, Bowman JM. One-dimensional tunneling calculations in the imaginary-frequency, rectilinear saddle-point normal mode. The Journal of Chemical Physics. 129: 121103. PMID 19044995 DOI: 10.1063/1.2978230 |
0.429 |
|
| 2008 |
Heazlewood BR, Jordan MJ, Kable SH, Selby TM, Osborn DL, Shepler BC, Braams BJ, Bowman JM. Roaming is the dominant mechanism for molecular products in acetaldehyde photodissociation. Proceedings of the National Academy of Sciences of the United States of America. 105: 12719-24. PMID 18687891 DOI: 10.1073/Pnas.0802769105 |
0.417 |
|
| 2008 |
Czakó G, Braams BJ, Bowman JM. Accurate ab initio structure, dissociation energy, and vibrational spectroscopy of the F(-)-CH4 anion complex. The Journal of Physical Chemistry. A. 112: 7466-72. PMID 18651724 DOI: 10.1021/Jp803318A |
0.505 |
|
| 2008 |
Shepler BC, Braams BJ, Bowman JM. "Roaming" dynamics in CH3CHO photodissociation revealed on a global potential energy surface. The Journal of Physical Chemistry. A. 112: 9344-51. PMID 18597443 DOI: 10.1021/Jp802331T |
0.424 |
|
| 2008 |
Wang Y, Braams BJ, Bowman JM, Carter S, Tew DP. Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface. The Journal of Chemical Physics. 128: 224314. PMID 18554020 DOI: 10.1063/1.2937732 |
0.523 |
|
| 2008 |
Koziol L, Wang Y, Braams BJ, Bowman JM, Krylov AI. The theoretical prediction of infrared spectra of trans- and cis-hydroxycarbene calculated using full dimensional ab initio potential energy and dipole moment surfaces. The Journal of Chemical Physics. 128: 204310. PMID 18513022 DOI: 10.1063/1.2925452 |
0.513 |
|
| 2008 |
Acioli PH, Xie Z, Braams BJ, Bowman JM. Vibrational ground state properties of H(5)(+) and its isotopomers from diffusion Monte Carlo calculations. The Journal of Chemical Physics. 128: 104318. PMID 18345899 DOI: 10.1063/1.2838847 |
0.589 |
|
| 2008 |
Mann JE, Xie Z, Savee JD, Braams BJ, Bowman JM, Continetti RE. Probing the structure of CH5+ by dissociative charge exchange. Journal of the American Chemical Society. 130: 3730-1. PMID 18303891 DOI: 10.1021/Ja0782504 |
0.511 |
|
| 2008 |
Wang Y, Carter S, Braams BJ, Bowman JM. MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using ab initio-based potential energy surfaces. The Journal of Chemical Physics. 128: 071101. PMID 18298132 DOI: 10.1063/1.2839303 |
0.531 |
|
| 2008 |
Huang X, Braams BJ, Bowman JM, Kelly RE, Tennyson J, Groenenboom GC, van der Avoird A. New ab initio potential energy surface and the vibration-rotation-tunneling levels of (H2O)2 and (D2O)2. The Journal of Chemical Physics. 128: 034312. PMID 18205503 DOI: 10.1063/1.2822115 |
0.711 |
|
| 2008 |
Mann JE, Xie Z, Savee JD, Braams BJ, Bowman JM, Continetti RE. Probing the structure of CH5 + by dissociative charge exchange Journal of the American Chemical Society. 130: 3730-3731. DOI: 10.1021/ja0782504 |
0.393 |
|
| 2008 |
Huang X, Habershon S, Bowman JM. Comparison of quantum, classical, and ring-polymer molecular dynamics infra-red spectra of Cl−(H2O) and H+(H2O)2 Chemical Physics Letters. 450: 253-257. DOI: 10.1016/J.Cplett.2007.11.048 |
0.609 |
|
| 2008 |
Lahankar SA, Goncharov V, Suits F, Farnum JD, Bowman JM, Suits AG. Further aspects of the roaming mechanism in formaldehyde dissociation Chemical Physics. 347: 288-299. DOI: 10.1016/J.Chemphys.2007.11.007 |
0.465 |
|
| 2007 |
Chen C, Shepler BC, Braams BJ, Bowman JM. Quasiclassical trajectory calculations of the OH+NO2 association reaction on a global potential energy surface. The Journal of Chemical Physics. 127: 104310. PMID 17867750 DOI: 10.1063/1.2764076 |
0.532 |
|
| 2007 |
Shepler BC, Braams BJ, Bowman JM. Quasiclassical trajectory calculations of acetaldehyde dissociation on a global potential energy surface indicate significant non-transition state dynamics. The Journal of Physical Chemistry. A. 111: 8282-5. PMID 17676724 DOI: 10.1021/Jp074646Q |
0.509 |
|
| 2007 |
Farnum JD, Bowman JM. Phase space analysis of formaldehyde dissociation branching and comparison with quasiclassical trajectory calculations. The Journal of Physical Chemistry. A. 111: 10376-80. PMID 17629255 DOI: 10.1021/Jp072617+ |
0.435 |
|
| 2007 |
Bowman JM, Huang X, Handy NC, Carter S. Vibrational levels of methanol calculated by the reaction path version of MULTIMODE, using an ab initio, full-dimensional potential. The Journal of Physical Chemistry. A. 111: 7317-21. PMID 17439199 DOI: 10.1021/Jp070398M |
0.673 |
|
| 2007 |
Farnum JD, Zhang X, Bowman JM. Formaldehyde photodissociation: dependence on total angular momentum and rotational alignment of the CO product. The Journal of Chemical Physics. 126: 134305. PMID 17430030 DOI: 10.1063/1.2715586 |
0.36 |
|
| 2007 |
Kaiser RI, Belau L, Leone SR, Ahmed M, Wang Y, Braams BJ, Bowman JM. A combined experimental and computational study on the ionization energies of the cyclic and linear C3H isomers. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 1236-9. PMID 17429825 DOI: 10.1002/Cphc.200700109 |
0.43 |
|
| 2007 |
Christoffel KM, Jin Z, Braams BJ, Bowman JM. Quasiclassical trajectory study of the CH3++HD-->CH2D++H2 Reaction. The Journal of Physical Chemistry. A. 111: 6658-64. PMID 17388348 DOI: 10.1021/Jp068722L |
0.665 |
|
| 2007 |
Hinkle CE, McCoy AB, Huang X, Bowman JM. Comment on "Nature of the chemical bond in protonated methane". The Journal of Physical Chemistry. A. 111: 2033-4. PMID 17311368 DOI: 10.1021/Jp067486B |
0.504 |
|
| 2007 |
Lahankar SA, Chambreau SD, Zhang X, Bowman JM, Suits AG. Energy dependence of the roaming atom pathway in formaldehyde decomposition. The Journal of Chemical Physics. 126: 044314. PMID 17286477 DOI: 10.1063/1.2429660 |
0.424 |
|
| 2007 |
Wang Y, Braams BJ, Bowman JM. Ab initio based potential energy surfaces and Franck-Condon analysis of ionization thresholds of cyclic-C3H and linear-C3H. The Journal of Physical Chemistry. A. 111: 4056-61. PMID 17253675 DOI: 10.1021/Jp0676787 |
0.51 |
|
| 2007 |
Rheinecker J, Bowman JM. The calculated infrared spectrum of Cl-H2O using a new full dimensional ab initio potential surface and dipole moment surface. The Journal of Chemical Physics. 125: 133206. PMID 17029453 DOI: 10.1063/1.2209675 |
0.855 |
|
| 2007 |
Rheinecker J, Bowman JM. The calculated infrared spectrum of Cl-H2O using a new full dimensional ab initio potential surface and dipole moment surface. The Journal of Chemical Physics. 125: 133206. PMID 17029453 DOI: 10.1063/1.2209675 |
0.855 |
|
| 2007 |
Rheinecker J, Bowman JM. Ab initio calculation of the low-lying vibrational states of C2H2(A) in full dimensionality. The Journal of Physical Chemistry. A. 110: 5464-7. PMID 16623476 DOI: 10.1021/Jp0561930 |
0.851 |
|
| 2007 |
Rheinecker JL, Bowman JM. The calculated infrared spectrum of Cl- H2O using a full dimensional ab initio potential surface and dipole moment surface. The Journal of Chemical Physics. 124: 131102. PMID 16613440 DOI: 10.1063/1.2186990 |
0.85 |
|
| 2007 |
Zhang X, Braams BJ, Bowman JM. An ab initio potential surface describing abstraction and exchange for H+CH4. The Journal of Chemical Physics. 124: 021104. PMID 16422563 DOI: 10.1063/1.2162532 |
0.533 |
|
| 2007 |
Huang X, Braams BJ, Bowman JM. Publisher’s Note: “Ab initio potential energy and dipole moment surfaces for H5O2+” [J. Chem. Phys. 122, 044308 (2005)] The Journal of Chemical Physics. 127: 099904. DOI: 10.1063/1.2773714 |
0.673 |
|
| 2007 |
Shepler BC, Yang BH, Dhilip Kumar TJ, Stancil PC, Bowman JM, Balakrishnan N, Zhang P, Bodo E, Dalgarno A. Low energy H+CO scattering revisited CO rotational excitation with new potential surfaces Astronomy and Astrophysics. 475: L15-L18. DOI: 10.1051/0004-6361:20078693 |
0.499 |
|
| 2006 |
Kaledin AL, Kaledin M, Bowman JM. All-Atom Calculation of the Normal Modes of Bacteriorhodopsin Using a Sliding Block Iterative Diagonalization Method. Journal of Chemical Theory and Computation. 2: 166-74. PMID 26626391 DOI: 10.1021/Ct050161Z |
0.342 |
|
| 2006 |
Sharma AR, Wu J, Braams BJ, Carter S, Schneider R, Shepler B, Bowman JM. Potential energy surface and MULTIMODE vibrational analysis of C2H3+. The Journal of Chemical Physics. 125: 224306. PMID 17176140 DOI: 10.1063/1.2402169 |
0.548 |
|
| 2006 |
Bowman JM. Skirting the transition state, a new paradigm in reaction rate theory Proceedings of the National Academy of Sciences of the United States of America. 103: 16061-16062. PMID 17060637 DOI: 10.1073/Pnas.0607810103 |
0.321 |
|
| 2006 |
Xie Z, Bowman JM, Zhang X. Quasiclassical trajectory study of the reaction H+CH4(nu3 = 0,1)-->CH3+H2 using a new ab initio potential energy surface. The Journal of Chemical Physics. 125: 133120. PMID 17029446 DOI: 10.1063/1.2238871 |
0.62 |
|
| 2006 |
Park WK, Park J, Park SC, Braams BJ, Chen C, Bowman JM. Quasiclassical trajectory calculations of the reaction C+C2H2-->l-C3H, c-C3H+H, C3+H2 using full-dimensional triplet and singlet potential energy surfaces. The Journal of Chemical Physics. 125: 081101. PMID 16964991 DOI: 10.1063/1.2333487 |
0.377 |
|
| 2006 |
Lahankar SA, Chambreau SD, Townsend D, Suits F, Farnum J, Zhang X, Bowman JM, Suits AG. The roaming atom pathway in formaldehyde decomposition. The Journal of Chemical Physics. 125: 44303. PMID 16942138 DOI: 10.1063/1.2202241 |
0.386 |
|
| 2006 |
Pan JJ, Arseneau DJ, Senba M, Garner DM, Fleming DG, Xie T, Bowman JM. Termolecular kinetics for the Mu + CO + M recombination reaction: A unique test of quantum rate theory. The Journal of Chemical Physics. 125: 014307. PMID 16863298 DOI: 10.1063/1.2209679 |
0.647 |
|
| 2006 |
Xie Z, Bowman JM. Zero-point energy constraint in quasi-classical trajectory calculations. The Journal of Physical Chemistry. A. 110: 5446-9. PMID 16623473 DOI: 10.1021/Jp055861E |
0.623 |
|
| 2006 |
Huang X, Johnson LM, Bowman JM, McCoy AB. Deuteration effects on the structure and infrared spectrum of CH5(+). Journal of the American Chemical Society. 128: 3478-9. PMID 16536495 DOI: 10.1021/Ja057514O |
0.597 |
|
| 2006 |
Yin HM, Kable SH, Zhang X, Bowman JM. Signatures of H2CO photodissociation from two electronic states. Science (New York, N.Y.). 311: 1443-6. PMID 16527976 DOI: 10.1126/Science.1123397 |
0.488 |
|
| 2006 |
Kaledin M, Kaledin AL, Bowman JM. Vibrational analysis of the H5O2+ infrared spectrum using molecular and driven molecular dynamics. The Journal of Physical Chemistry. A. 110: 2933-9. PMID 16509615 DOI: 10.1021/Jp054374W |
0.348 |
|
| 2006 |
Jin Z, Braams BJ, Bowman JM. An ab initio based global potential energy surface describing CH5+ --> CH3+ + H2. The Journal of Physical Chemistry. A. 110: 1569-74. PMID 16435818 DOI: 10.1021/Jp053848O |
0.615 |
|
| 2006 |
Huang X, Braams BJ, Bowman JM. Ab initio potential energy and dipole moment surfaces of (H2O)2. The Journal of Physical Chemistry. A. 110: 445-51. PMID 16405316 DOI: 10.1021/Jp053583D |
0.699 |
|
| 2006 |
Huang X, McCoy AB, Bowman JM, Johnson LM, Savage C, Dong F, Nesbitt DJ. Quantum deconstruction of the infrared spectrum of CH5+. Science (New York, N.Y.). 311: 60-3. PMID 16400143 DOI: 10.1126/Science.1121166 |
0.624 |
|
| 2006 |
Bowman JM, Huang X, Harding LB, Carter S. The determination of molecular properties from MULTIMODE with an application to the calculation of Franck–Condon factors for photoionization of CF3to Molecular Physics. 104: 33-45. DOI: 10.1080/00268970500373296 |
0.62 |
|
| 2006 |
Sharma AR, Wu J, Braams BJ, Carter S, Schneider R, Shepler B, Bowman JM. Potential energy surface and MULTIMODE vibrational analysis of C 2H3 + Journal of Chemical Physics. 125. DOI: 10.1063/1.2402169 |
0.374 |
|
| 2006 |
Rheinecker J, Bowman JM. The calculated infrared spectrum of Cl- H2O using a new full dimensional ab initio potential surface and dipole moment surface Journal of Chemical Physics. 125. DOI: 10.1063/1.2209675 |
0.855 |
|
| 2006 |
Xie Z, Bowman JM. Quasiclassical trajectory study of the reaction of fast H atoms with C–H stretch excited CHD3 Chemical Physics Letters. 429: 355-359. DOI: 10.1016/J.Cplett.2006.08.039 |
0.658 |
|
| 2006 |
Wu J, Huang X, Carter S, Bowman JM. Tests of MULTIMODE calculations of rovibrational energies of CH4 Chemical Physics Letters. 426: 285-289. DOI: 10.1016/J.Cplett.2006.06.024 |
0.671 |
|
| 2005 |
Diken EG, Headrick JM, Roscioli JR, Bopp JC, Johnson MA, McCoy AB, Huang X, Carter S, Bowman JM. Argon predissociation spectroscopy of the OH-.H2O and Cl-.H2O complexes in the 1000-1900 cm(-1) region: intramolecular bending transitions and the search for the shared-proton fundamental in the hydroxide monohydrate. The Journal of Physical Chemistry. A. 109: 571-5. PMID 16833381 DOI: 10.1021/Jp045612A |
0.621 |
|
| 2005 |
Bowman JM, Zhang X. New insights on reaction dynamics from formaldehyde photodissociation. Physical Chemistry Chemical Physics : Pccp. 8: 321-32. PMID 16482274 DOI: 10.1039/B512847C |
0.482 |
|
| 2005 |
McCoy AB, Huang X, Carter S, Bowman JM. Quantum studies of the vibrations in H3O2- and D3O2-. The Journal of Chemical Physics. 123: 64317. PMID 16122318 DOI: 10.1063/1.2001654 |
0.618 |
|
| 2005 |
Hammer NI, Diken EG, Roscioli JR, Johnson MA, Myshakin EM, Jordan KD, McCoy AB, Huang X, Bowman JM, Carter S. The vibrational predissociation spectra of the H5O2 +RGn(RG = Ar,Ne) clusters: correlation of the solvent perturbations in the free OH and shared proton transitions of the Zundel ion. The Journal of Chemical Physics. 122: 244301. PMID 16035751 DOI: 10.1063/1.1927522 |
0.613 |
|
| 2005 |
Xie Z, Braams BJ, Bowman JM. Ab initio global potential-energy surface for H5(+) --> H3(+) + H2. The Journal of Chemical Physics. 122: 224307. PMID 15974668 DOI: 10.1063/1.1927529 |
0.622 |
|
| 2005 |
Zhang X, Rheinecker JL, Bowman JM. Quasiclassical trajectory study of formaldehyde unimolecular dissociation: H(2)CO-->H2 + CO, H + HCO. The Journal of Chemical Physics. 122: 114313. PMID 15836221 DOI: 10.1063/1.1872838 |
0.818 |
|
| 2005 |
McCoy AB, Huang X, Carter S, Landeweer MY, Bowman JM. Full-dimensional vibrational calculations for H5O2+ using an ab initio potential energy surface. The Journal of Chemical Physics. 122: 061101. PMID 15740358 DOI: 10.1063/1.1857472 |
0.693 |
|
| 2005 |
Huang X, Braams BJ, Bowman JM. Ab initio potential energy and dipole moment surfaces for H5O2 +. The Journal of Chemical Physics. 122: 44308. PMID 15740249 DOI: 10.1063/1.1834500 |
0.69 |
|
| 2005 |
Xie T, Bowman J, Duff JW, Braunstein M, Ramachandran B. Quantum and quasiclassical studies of the O(3P)+HCl-->OH+Cl(2P) reaction using benchmark potential surfaces. The Journal of Chemical Physics. 122: 14301. PMID 15638653 DOI: 10.1063/1.1819331 |
0.636 |
|
| 2005 |
PARK SC, BRAAMS BJ, BOWMAN JM. CONSTRUCTION OF A GLOBAL POTENTIAL ENERGY SURFACE FROM NOVEL AB INITIO MOLECULAR DYNAMICS FOR THE O(3P) + C3H3 REACTION Journal of Theoretical and Computational Chemistry. 4: 163-173. DOI: 10.1142/S0219633605001350 |
0.504 |
|
| 2005 |
Xie T, Bowman JM. Quantum inelastic scattering study of isotope effects in ozone stabilization dynamics Chemical Physics Letters. 412: 131-134. DOI: 10.1016/J.Cplett.2005.06.111 |
0.604 |
|
| 2005 |
Bowman JM. Enhancement of tunneling due to resonances in pre-barrier wells in chemical reactions Chemical Physics. 308: 255-257. DOI: 10.1016/J.Chemphys.2004.03.024 |
0.326 |
|
| 2004 |
Townsend D, Lahankar SA, Lee SK, Chambreau SD, Suits AG, Zhang X, Rheinecker J, Harding LB, Bowman JM. The roaming atom: straying from the reaction path in formaldehyde decomposition. Science (New York, N.Y.). 306: 1158-61. PMID 15498970 DOI: 10.1126/Science.1104386 |
0.834 |
|
| 2004 |
Nee MJ, Osterwalder A, Neumark DM, Kaposta C, Cibrián Uhalte C, Xie T, Kaledin A, Bowman JM, Carter S, Asmis KR. Experimental and theoretical study of the infrared spectra of BrHI- and BrDI-. The Journal of Chemical Physics. 121: 7259-68. PMID 15473794 DOI: 10.1063/1.1794671 |
0.679 |
|
| 2004 |
Kaledin M, Brown A, Kaledin AL, Bowman JM. Normal mode analysis using the driven molecular dynamics method. II. An application to biological macromolecules. The Journal of Chemical Physics. 121: 5646-53. PMID 15366988 DOI: 10.1063/1.1777573 |
0.365 |
|
| 2004 |
Brown A, McCoy AB, Braams BJ, Jin Z, Bowman JM. Quantum and classical studies of vibrational motion of CH5+ on a global potential energy surface obtained from a novel ab initio direct dynamics approach. The Journal of Chemical Physics. 121: 4105-16. PMID 15332956 DOI: 10.1063/1.1775767 |
0.689 |
|
| 2004 |
Rheinecker J, Xie T, Bowman JM. A reduced dimensionality quasiclassical and quantum study of the proton transfer reaction H3O(+)+H2O-->H2O+H3O(+). The Journal of Chemical Physics. 120: 7018-23. PMID 15267602 DOI: 10.1063/1.1668637 |
0.825 |
|
| 2004 |
Chakraborty A, Truhlar DG, Bowman JM, Carter S. Calculation of converged rovibrational energies and partition function for methane using vibrational-rotational configuration interaction. The Journal of Chemical Physics. 121: 2071-84. PMID 15260761 DOI: 10.1063/1.1759627 |
0.576 |
|
| 2004 |
Huang X, Braams BJ, Carter S, Bowman JM. Quantum calculations of vibrational energies of H3O2- on an ab initio potential. Journal of the American Chemical Society. 126: 5042-3. PMID 15099067 DOI: 10.1021/Ja049801I |
0.701 |
|
| 2004 |
Bowman JM, Xantheas SS. "Morphing" of ab initio-based interaction potentials to spectroscopic accuracy: Application to Cl-(H2O) Pure and Applied Chemistry. 76: 29-35. DOI: 10.1351/Pac200476010029 |
0.39 |
|
| 2004 |
McCoy AB, Braams BJ, Brown A, Huang X, Jin Z, Bowman JM. Ab initio diffusion monte carlo calculations of the quantum behavior of CH 5 + in full dimensionality Journal of Physical Chemistry A. 108: 4991-4994. DOI: 10.1021/Jp0487096 |
0.732 |
|
| 2004 |
Zhang X, Zou S, Harding LB, Bowman JM. A Global ab Initio Potential Energy Surface for Formaldehyde† The Journal of Physical Chemistry A. 108: 8980-8986. DOI: 10.1021/Jp048339L |
0.66 |
|
| 2004 |
Kaledin AL, Huang X, Bowman JM. Comparison of classical, new corrected-classical, and semiclassical IR spectra of non-rotating H2O with quantum calculations Chemical Physics Letters. 384: 80-85. DOI: 10.1016/J.Cplett.2003.12.013 |
0.631 |
|
| 2003 |
Barger T, Wodtke AM, Bowman JM. Radiative relaxation and isomeric branching of highly excited H/C/N: The importance of delocalized vibrational states Astrophysical Journal. 587: 841-846. DOI: 10.1086/368254 |
0.41 |
|
| 2003 |
Bowman JM, Carter S, Huang X. MULTIMODE: A code to calculate rovibrational energies of polyatomic molecules International Reviews in Physical Chemistry. 22: 533-549. DOI: 10.1080/0144235031000124163 |
0.501 |
|
| 2003 |
Tew DP, Handy NC, Carter S, Irle S, Bowman J. The internal coordinate path Hamiltonian; application to methanol and malonaldehyde Molecular Physics. 101: 3513-3525. DOI: 10.1080/0026897042000178079 |
0.397 |
|
| 2003 |
Brown A, Braams BJ, Christoffel K, Jin Z, Bowman JM. Classical and quasiclassical spectral analysis of CH5+ using an ab initio potential energy surface The Journal of Chemical Physics. 119: 8790-8793. DOI: 10.1063/1.1622379 |
0.658 |
|
| 2003 |
Xie T, Bowman JM, Peterson KA, Ramachandran B. Quantum calculations of the rate constant for the O(3P)+HCl reaction on new ab initio 3A″ and 3A′ surfaces The Journal of Chemical Physics. 119: 9601-9608. DOI: 10.1063/1.1612918 |
0.66 |
|
| 2003 |
Dai J, Bačić Z, Huang X, Carter S, Bowman JM. A theoretical study of vibrational mode coupling in H5O2+ The Journal of Chemical Physics. 119: 6571-6580. DOI: 10.1063/1.1603220 |
0.623 |
|
| 2003 |
Bowman JM, Zhang X, Brown A. Normal-mode analysis without the Hessian: A driven molecular-dynamics approach The Journal of Chemical Physics. 119: 646-650. DOI: 10.1063/1.1578475 |
0.35 |
|
| 2003 |
Huang X, Carter S, Bowman J. Ab initio potential energy surface and rovibrational energies of H3O+ and its isotopomers The Journal of Chemical Physics. 118: 5431-5441. DOI: 10.1063/1.1555974 |
0.398 |
|
| 2003 |
Huang X, Cho HM, Carter S, Ojamäe L, Bowman JM, Singer SJ. Full dimensional quantum calculations of vibrational energies of H5O2 + Journal of Physical Chemistry A. 107: 7142-7151. DOI: 10.1021/Jp035081A |
0.671 |
|
| 2003 |
Xu D, Guo H, Zou S, Bowman J. A scaled ab initio potential energy surface for acetylene and vinylidene Chemical Physics Letters. 377: 582-588. DOI: 10.1016/S0009-2614(03)01184-9 |
0.695 |
|
| 2003 |
Zou S, Bowman JM. A new ab initio potential energy surface describing acetylene/vinylidene isomerization Chemical Physics Letters. 368: 421-424. DOI: 10.1016/S0009-2614(02)01911-5 |
0.693 |
|
| 2003 |
Huang X, Cho HM, Carter S, Ojamae L, Bowman JM, Singer SJ. Full Dimensional Quantum Calculations of Vibrational Energies of H5O+2. Cheminform. 34. DOI: 10.1002/chin.200350001 |
0.379 |
|
| 2002 |
Bowman JM, Huang X, Carter S. Full dimensional calculations of vibrational energies of H3O+ and D3O+. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 58: 839-48. PMID 11991498 DOI: 10.1016/S1386-1425(01)00672-2 |
0.676 |
|
| 2002 |
Léonard C, Handy NC, Carter S, Bowman JM. The vibrational levels of ammonia. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 58: 825-38. PMID 11991497 DOI: 10.1016/S1386-1425(01)00671-0 |
0.51 |
|
| 2002 |
Xie T, Bowman JM. On using potential, gradient, and Hessian data in least squares fits of potentials: Application and tests for H2O Journal of Chemical Physics. 117: 10487-10492. DOI: 10.1063/1.1520140 |
0.59 |
|
| 2002 |
Zou S, Bowman JM. Full dimensionality quantum calculations of acetylene/vinylidene isomerization Journal of Chemical Physics. 117: 5507-5510. DOI: 10.1063/1.1507118 |
0.559 |
|
| 2002 |
Xie T, Wang D, Bowman JM, Manolopoulos DE. Resonances in the O(3P) + HCl reaction due to van der waals minima Journal of Chemical Physics. 116: 7461-7467. DOI: 10.1063/1.1467328 |
0.646 |
|
| 2002 |
Zou S, Bowman JM. Reduced dimensionality quantum calculations of acetylene↔vinylidene isomerization Journal of Chemical Physics. 116: 6667-6673. DOI: 10.1063/1.1462580 |
0.621 |
|
| 2002 |
Christoffel KM, Bowman JM. A quasiclassical trajectory study of O(1D)+ HCL reactive scattering on an improved ab initio surface Journal of Chemical Physics. 116: 4842-4846. DOI: 10.1063/1.1453403 |
0.433 |
|
| 2002 |
Huang X, Carter S, Bowman JM. Ab Initio Potential Energy Surface and Vibrational Energies of H3O+and Its Isotopomers† The Journal of Physical Chemistry B. 106: 8182-8188. DOI: 10.1021/Jp020619I |
0.708 |
|
| 2002 |
Nielsen IM, Zou SL, Bowman JM, Janssen CL. Characterization of the sulfur fluoride radical in the ground electronic state Chemical Physics Letters. 352: 26-32. DOI: 10.1016/S0009-2614(01)01382-3 |
0.401 |
|
| 2001 |
Christoffel KM, Bowman JM, Braams BJ. A local interpolation method for direct classical dynamics calculations The Journal of Chemical Physics. 115: 11021-11024. DOI: 10.1063/1.1429654 |
0.361 |
|
| 2001 |
Weiß J, Hauschildt J, Schinke R, Haan O, Skokov S, Bowman JM, Mandelshtam VA, Peterson KA. The unimolecular dissociation of the OH stretching states of HOCl: Comparison with experimental data Journal of Chemical Physics. 115: 8880-8887. DOI: 10.1063/1.1412602 |
0.433 |
|
| 2001 |
Wang D, Bowman JM. A reduced dimensionality, six-degree-of-freedom, quantum calculation of the H+CH4→H2+CH3 reaction Journal of Chemical Physics. 115: 2055-2061. DOI: 10.1063/1.1383048 |
0.458 |
|
| 2001 |
Bowman JM, Wang D, Huang X, Huarte-Larrañaga F, Manthe U. The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4→H2+CH3 reaction The Journal of Chemical Physics. 114: 9683-9684. DOI: 10.1063/1.1370944 |
0.591 |
|
| 2001 |
Bowman JM, Irle S, Morokuma K, Wodtke A. Dipole moments of highly vibrationally excited HCN: Theoretical prediction of an experimental diagnostic for delocalized states Journal of Chemical Physics. 114: 7923-7934. DOI: 10.1063/1.1364681 |
0.394 |
|
| 2001 |
Skokov S, Zou S, Bowman JM, Allison TC, Truhlar DG, Lin Y, Ramachandran B, Garrett BC, Lynch BJ. Thermal and State-Selected Rate Coefficients for the O(3P) + HCl Reaction and New Calculations of the Barrier Height and Width† The Journal of Physical Chemistry A. 105: 2298-2307. DOI: 10.1021/Jp003783J |
0.675 |
|
| 2001 |
Zou S, Skokov S, Bowman JM. Adiabatic Rotation, Centrifugal Sudden, and Exact Calculations of Rotationally Mediated Fermi Resonances in HOCl† The Journal of Physical Chemistry A. 105: 2423-2426. DOI: 10.1021/Jp003773I |
0.607 |
|
| 2001 |
Skokov S, Bowman JM. State-to-State Reactive Scattering via RealL2Wave Packet Propagation for Reduced Dimensionality AB + CD Reactions† The Journal of Physical Chemistry A. 105: 2502-2508. DOI: 10.1021/Jp0022151 |
0.439 |
|
| 2001 |
Vener MV, Kühn O, Bowman JM. Vibrational spectrum of the formic acid dimer in the OH stretch region. A model 3D study Chemical Physics Letters. 349: 562-570. DOI: 10.1016/S0009-2614(01)01248-9 |
0.385 |
|
| 2001 |
Carter S, Bowman J, Braams B. On using low-order Hermite interpolation in `direct dynamics' calculations of vibrational energies using the code `MULTIMODE' Chemical Physics Letters. 342: 636-642. DOI: 10.1016/S0009-2614(01)00656-X |
0.485 |
|
| 2001 |
Zou S, Skokov S, Bowman JM. Ab initio calculation of resonance energies and widths of HOCl(7νOH and 8νOH) and comparison with experiment Chemical Physics Letters. 339: 290-294. DOI: 10.1016/S0009-2614(01)00297-4 |
0.654 |
|
| 2000 |
Skokov S, Bowman JM. A reduced dimensionality quantum calculation of the reaction of H2 with diamond (111) surface The Journal of Chemical Physics. 113: 779-788. DOI: 10.1063/1.481852 |
0.524 |
|
| 2000 |
Skokov S, Tsuchida T, Nanbu S, Bowman JM, Gray SK. A comparative study of the quantum dynamics and rate constants of the O(3P)+HCl reaction described by two potential surfaces The Journal of Chemical Physics. 113: 227-236. DOI: 10.1063/1.481789 |
0.476 |
|
| 2000 |
Bittererova M, Bowman JM. Wave-packet calculation of the effect of reactant rotation and alignment on product branching in the O(1D)+HCl→ClO+H, OH+Cl reactions Journal of Chemical Physics. 113: 1-3. DOI: 10.1063/1.481765 |
0.354 |
|
| 2000 |
Christoffel KM, Bowman JM. Quantum scattering calculations of energy transfer and isomerization of HCN/HNC in collisions with Ar The Journal of Chemical Physics. 112: 4496-4505. DOI: 10.1063/1.481012 |
0.511 |
|
| 2000 |
Irle S, Bowman JM. Directab initiovariational calculation of vibrational energies of the H2O⋯Cl− complex and resolution of experimental differences The Journal of Chemical Physics. 113: 8401-8403. DOI: 10.1063/1.1324704 |
0.516 |
|
| 2000 |
Joyeux M, Sugny D, Lombardi M, Jost R, Schinke R, Skokov S, Bowman J. Vibrational dynamics up to the dissociation threshold: A case study of two-dimensional HOCl The Journal of Chemical Physics. 113: 9610-9621. DOI: 10.1063/1.1321031 |
0.443 |
|
| 2000 |
Kaledin A, Skokov S, Bowman JM, Morokuma K. Theoretical study of the photodetachment spectroscopy of the IHBr and IDBr anions The Journal of Chemical Physics. 113: 9479-9487. DOI: 10.1063/1.1319877 |
0.462 |
|
| 2000 |
Bittererová M, Bowman JM, Peterson K. Quantum scattering calculations of the O(1D)+HCl reaction using a newab initiopotential and extensions ofJ-shifting The Journal of Chemical Physics. 113: 6186-6196. DOI: 10.1063/1.1308560 |
0.463 |
|
| 2000 |
Skokov S, Bowman JM. Quantum calculations of the effect of bend excitation in methane on the HCl rotational distribution in the reaction CH4+Cl→CH3+HCl The Journal of Chemical Physics. 113: 4495-4497. DOI: 10.1063/1.1308049 |
0.453 |
|
| 2000 |
Skokov S, Bowman JM. Wavepacket propagation for reactive scattering using real L2 eigenfunctions with damping Physical Chemistry Chemical Physics. 2: 495-500. DOI: 10.1039/A907983A |
0.389 |
|
| 2000 |
Carter S, Bowman JM. Variational Calculations of Rotational−Vibrational Energies of CH4and Isotopomers Using an Adjusted ab Initio Potential The Journal of Physical Chemistry A. 104: 2355-2361. DOI: 10.1021/Jp991723B |
0.479 |
|
| 1999 |
Peterson KA, Skokov S, Bowman JM. A theoretical study of the vibrational energy spectrum of the HOCl/HClO system on an accurate ab initio potential energy surface The Journal of Chemical Physics. 111: 7446-7456. DOI: 10.1063/1.480069 |
0.544 |
|
| 1999 |
Chen R, Guo H, Skokov S, Bowman JM. Theoretical studies of rotation induced Fermi resonances in HOCl The Journal of Chemical Physics. 111: 7290-7297. DOI: 10.1063/1.480053 |
0.366 |
|
| 1999 |
Jost R, Joyeux M, Skokov S, Bowman J. Vibrational analysis of HOCl up to 98% of the dissociation energy with a Fermi resonance Hamiltonian The Journal of Chemical Physics. 111: 6807-6820. DOI: 10.1063/1.479974 |
0.471 |
|
| 1999 |
Skokov S, Bowman JM. Complex L2 calculation of the variation of resonance widths of HOCl with total angular momentum The Journal of Chemical Physics. 111: 4933-4941. DOI: 10.1063/1.479752 |
0.447 |
|
| 1999 |
Kaledin AL, Heaven MC, Bowman JM. Potential energy surface and vibrational eigenstates of the H2–CN(X 2Σ+) van der Waals complex Journal of Chemical Physics. 110: 10380-10392. DOI: 10.1063/1.479047 |
0.525 |
|
| 1999 |
Skokov S, Bowman JM. Variation of the resonance width of HOCl(6νOH) with total angular momentum: Comparison between ab initio theory and experiment The Journal of Chemical Physics. 110: 9789-9792. DOI: 10.1063/1.478953 |
0.447 |
|
| 1999 |
Cui Q, Morokuma K, Bowman JM, Klippenstein SJ. The spin-forbidden reaction CH(2Π)+N2→HCN+N(4S) revisited. II. Nonadiabatic transition state theory and application The Journal of Chemical Physics. 110: 9469-9482. DOI: 10.1063/1.478949 |
0.448 |
|
| 1999 |
Carter S, Shnider HM, Bowman JM. Variational calculations of rovibrational energies of CH4 and isotopomers in full dimensionality using an ab initio potential The Journal of Chemical Physics. 110: 8417-8423. DOI: 10.1063/1.478750 |
0.511 |
|
| 1999 |
Bowman JM, Shnider HM. Nonseparable transition state theory for nonzero total angular momentum: Implications for J shifting and application to the OH+H2 reaction The Journal of Chemical Physics. 110: 4428-4434. DOI: 10.1063/1.478326 |
0.484 |
|
| 1999 |
Skokov S, Bowman JM, Mandelshtam VA. Calculation of resonance states of non-rotating HOCl using an accurate ab initio potential Physical Chemistry Chemical Physics. 1: 1279-1282. DOI: 10.1039/A808809H |
0.491 |
|
| 1999 |
Christoffel KM, Bowman JM. RRKM Theory beyond the Separable Harmonic Approximation: The HCO2→ H + CO2Unimolecular Decomposition The Journal of Physical Chemistry A. 103: 3020-3030. DOI: 10.1021/Jp9843961 |
0.494 |
|
| 1999 |
Bowman JM, Christoffel K, Weinberg G. Calculations of low-lying vibrational states of cis- and trans-HOCO Journal of Molecular Structure-Theochem. 461: 71-77. DOI: 10.1016/S0166-1280(98)00428-8 |
0.444 |
|
| 1999 |
Park SC, Park WK, Bowman JM. Classical and Quantum mechanical Studies of the CO Vibrations in CO/Cu(100) Surface Science. 343-348. DOI: 10.1016/S0039-6028(99)00300-3 |
0.396 |
|
| 1999 |
Christoffel KM, Kim Y, Skokov S, Bowman JM, Gray SK. Quantum and quasiclassical reactive scattering of O(1D)+HCl using an ab initio potential Chemical Physics Letters. 315: 275-281. DOI: 10.1016/S0009-2614(99)01185-9 |
0.463 |
|
| 1999 |
Skokov S, Peterson KA, Bowman JM. Perturbative inversion of the HOCl potential energy surface via singular value decomposition Chemical Physics Letters. 312: 494-502. DOI: 10.1016/S0009-2614(99)00996-3 |
0.549 |
|
| 1999 |
Kaledin AL, Heaven MC, Bowman JM. Potential energy surface and vibrational eigenstates of the H2-CN(X2∑+) van der Waals complex Journal of Chemical Physics. 110: 10380-10392. |
0.391 |
|
| 1998 |
Skokov S, Qi J, Bowman JM, Yang CY, Gray SK, Peterson KA, Mandelshtam VA. Accurate variational calculations and analysis of the HOCl vibrational energy spectrum Journal of Chemical Physics. 109: 10273-10283. DOI: 10.1063/1.477723 |
0.504 |
|
| 1998 |
Dzegilenko F, Bowman JM, Carter S. Vibrational spectrum of (CO)2 on Cu(100): Quantum calculations with 18 coupled modes The Journal of Chemical Physics. 109: 7506-7510. DOI: 10.1063/1.477373 |
0.372 |
|
| 1998 |
Skokov S, Peterson KA, Bowman JM. An accurate ab initio HOCl potential energy surface, vibrational and rotational calculations, and comparison with experiment Journal of Chemical Physics. 109: 2662-2671. DOI: 10.1063/1.476865 |
0.566 |
|
| 1998 |
Qi J, Bowman JM. Quantum calculations of inelastic and dissociative scattering of HCO by Ar Journal of Chemical Physics. 109: 1734-1742. DOI: 10.1063/1.476747 |
0.454 |
|
| 1998 |
Carter S, Bowman JM. The adiabatic rotation approximation for rovibrational energies of many-mode systems: Description and tests of the method The Journal of Chemical Physics. 108: 4397-4404. DOI: 10.1063/1.475852 |
0.451 |
|
| 1998 |
Dzegilenko FN, Bowman JM. "Spectator" modes in resonance-driven reactions: Three-dimensional quantum calculations of HOCO resonances Journal of Chemical Physics. 108: 511-518. DOI: 10.1063/1.475414 |
0.401 |
|
| 1998 |
Bowman JM. Resonances: Bridge between spectroscopy and dynamics Journal of Physical Chemistry A. 102: 3006-3017. DOI: 10.1021/Jp980725D |
0.308 |
|
| 1997 |
Wu Q, Zhang JZH, Bowman JM. Inverse perturbation via singular value decomposition: Application to correction of potential surface for HCN The Journal of Chemical Physics. 107: 3602-3610. DOI: 10.1063/1.474699 |
0.44 |
|
| 1997 |
Bowman JM, Metropoulos A. Complex L2 calculation of HOCO resonances Journal of the Chemical Society, Faraday Transactions. 93: 815-818. DOI: 10.1039/A605806J |
0.318 |
|
| 1997 |
Bowman JM, Gazdy B. A new perspective on isomerization dynamics illustrated by HCN → HNC Journal of Physical Chemistry A. 101: 6384-6388. DOI: 10.1021/Jp970410I |
0.397 |
|
| 1997 |
Carter S, Bowman JM, Harding LB. Ab initio calculations of force fields for H2CN and C1HCN and vibrational energies of H2CN Spectrochimica Acta Part a: Molecular and Biomolecular Spectroscopy. 53: 1179-1188. DOI: 10.1016/S1386-1425(97)00010-3 |
0.399 |
|
| 1997 |
Dzegilenko FN, Bowman JM, Amatatsu Y. Non-condon effects in photodissociation of ICN(Ã←X̃): coupled-channel scattering calculations Chemical Physics Letters. 264: 24-30. DOI: 10.1016/S0009-2614(96)01319-X |
0.473 |
|
| 1997 |
Dzegilenko FN, Qi J, Bowman JM. Two novel applications of Shepard-type interpolation for polyatomic systems: Reduced dimensionality HOCO and full dimensionality Ar-HCO International Journal of Quantum Chemistry. 65: 965-973. DOI: 10.1002/(Sici)1097-461X(1997)65:5<965::Aid-Qua59>3.0.Co;2-U |
0.415 |
|
| 1997 |
Qi J, Bowman JM. Approximations based on the adiabatic treatment of rotation for resonances Journal of Chemical Physics. 107: 9960-9965. |
0.306 |
|
| 1996 |
Bowman JM, Padmavathi DA. Quantum calculations of inelastic scattering of HCN and HNC by Ar Molecular Physics. 88: 21-32. DOI: 10.1080/00268979609482398 |
0.498 |
|
| 1996 |
Dzegilenko FN, Bowman JM. Recovering a full dimensional quantum rate constant from a reduced dimensionality calculation: Application to the OH+CO→H+CO2 reaction Journal of Chemical Physics. 105: 2280-2286. DOI: 10.1063/1.472096 |
0.404 |
|
| 1996 |
Christoffel KM, Bowman JM. Quasiclassical trajectory calculations of photodissociation of Ar–H2O(X̃–Ã) and H2O(X̃–Ã) The Journal of Chemical Physics. 104: 8348-8356. DOI: 10.1063/1.471586 |
0.445 |
|
| 1996 |
Qi J, Bowman JM. Resonances in the cumulative reaction probability for a model electronically nonadiabatic reaction Journal of Chemical Physics. 104: 7545-7553. DOI: 10.1063/1.471464 |
0.415 |
|
| 1996 |
Park SC, Bowman JM, Jelski DA. Quantum mechanical calculation of the CO vibrations in CO/Cu(100) The Journal of Chemical Physics. 104: 2457-2460. DOI: 10.1063/1.470941 |
0.413 |
|
| 1996 |
Qi J, Bowman JM. Quantum calculation of the recombination rate constant of H + CO → HCO Journal of Physical Chemistry. 100: 15165-15170. DOI: 10.1021/Jp961292M |
0.408 |
|
| 1996 |
JELSKI DA, HALEY RH, BOWMAN JM. New vibrational self-consistent field program for large molecules Journal of Computational Chemistry. 17: 1645-1652. DOI: 10.1002/(Sici)1096-987X(19961115)17:14<1645::Aid-Jcc6>3.0.Co;2-L |
0.338 |
|
| 1996 |
Christoffel KM, Bowman JM. Quasiclassical trajectory calculations of photodissociation of Ar-H2O(X̃-Ã) and H2O(X̃-Ã) Journal of Chemical Physics. 104: 8348-8356. |
0.36 |
|
| 1995 |
Bowman JM, Schatz GC. Theoretical studies of polyatomic bimolecular reaction dynamics Annual Review of Physical Chemistry. 46: 169-195. DOI: 10.1146/Annurev.Pc.46.100195.001125 |
0.483 |
|
| 1995 |
Qi J, Bowman JM, Manaa MR. Ab initio characterization of the low‐lying vibrations of HCO (DCO) in the B̃ 2A′ state The Journal of Chemical Physics. 103: 7664-7672. DOI: 10.1063/1.470289 |
0.415 |
|
| 1995 |
Pan B, Bowman JM. Quantum scattering calculations of energy transfer and dissociation of HCO in collisions with Ar The Journal of Chemical Physics. 103: 9661-9668. DOI: 10.1063/1.469981 |
0.524 |
|
| 1995 |
Mayrhofer RC, Bowman JM. Calculation of the photodetachment spectrum of OHCl− using complex L2 functions The Journal of Chemical Physics. 102: 5598-5604. DOI: 10.1063/1.469291 |
0.375 |
|
| 1995 |
Green S, Pan B, Bowman JM. Quantum scattering calculations for vibrational and rotational excitation of CO by hot hydrogen atoms The Journal of Chemical Physics. 102: 8800-8806. DOI: 10.1063/1.468933 |
0.525 |
|
| 1995 |
Gazdy B, Musaev D, Bowman J, Morokuma K. An ab initio study of the ground and first excited state of HCN ↔ HNC isomerization and a calculation of the HNC A → X fluorescence spectrum Chemical Physics Letters. 237: 27-32. DOI: 10.1016/0009-2614(95)00277-B |
0.391 |
|
| 1995 |
Varandas A, Bowman J, Gazdy B. Adjusted double many-body expansion potential energy surface for H02 based on rigorous vibrational calculations Chemical Physics Letters. 233: 405-410. DOI: 10.1016/0009-2614(94)01470-G |
0.438 |
|
| 1994 |
Wang D, Bowman JM. Quantum calculations of unusual mode specificity in H+C2H 2→H2+C2H The Journal of Chemical Physics. 101: 8646-8662. DOI: 10.1063/1.468060 |
0.407 |
|
| 1994 |
Lan BL, Bowman JM. Collision induced isomerization of a semirigid bender hydrogen cyanide The Journal of Chemical Physics. 101: 8564-8571. DOI: 10.1063/1.468051 |
0.441 |
|
| 1994 |
Bowman JM, Mayrhofer RC, Amatatsu Y. Coupled‐channel scattering calculations of ICN(ÖX̃) photodissociation using ab initio potentials The Journal of Chemical Physics. 101: 9469-9479. DOI: 10.1063/1.467978 |
0.491 |
|
| 1994 |
Mayrhofer RC, Bowman JM. Application of complex L2 functions to the calculation of photodissociation processes The Journal of Chemical Physics. 100: 7229-7238. DOI: 10.1063/1.466870 |
0.347 |
|
| 1994 |
Wang D, Bowman JM. L2 calculations of resonances and final rotational distributions for HCO→H+CO The Journal of Chemical Physics. 100: 1021-1027. DOI: 10.1063/1.466684 |
0.384 |
|
| 1994 |
Wang D, Bowman JM. New reduced dimensionality calculations of cumulative reaction probabilities and rate constants for the H + H2 and D + H2 reactions Journal of Physical Chemistry. 98: 7994-7999. DOI: 10.1021/J100084A013 |
0.493 |
|
| 1994 |
Pan B, Bowman JM, Gazdy B. Coupled-channel scattering calculations of rotational resonances of ArHO(2Σ+, v=0) Chemical Physics Letters. 221: 117-120. DOI: 10.1016/0009-2614(94)87026-8 |
0.425 |
|
| 1994 |
Bowman JM. A test of an adiabatic treatment of rotation for vibration/rotation energies of polyatomic molecules Chemical Physics Letters. 217: 36-40. DOI: 10.1016/0009-2614(93)E1328-E |
0.465 |
|
| 1993 |
Bowman JM, Gazdy B, Bentley JA, Lee TJ, Dateo CE. Ab initiocalculation of a global potential, vibrational energies, and wave functions for HCN/HNC, and a simulation of theÖX̃ emission spectrum The Journal of Chemical Physics. 99: 308-323. DOI: 10.1063/1.465809 |
0.488 |
|
| 1993 |
Wang D, Bowman JM. Quantum calculations of mode specificity in reactions of H with HOD and H2O The Journal of Chemical Physics. 98: 6235-6247. DOI: 10.1063/1.464817 |
0.455 |
|
| 1993 |
Lan BL, Bowman JM. Time-dependent quantum study of the hydrogen cyanide (HCN .fwdarw. HNC) isomerization The Journal of Physical Chemistry. 97: 12535-12540. DOI: 10.1021/J100150A015 |
0.498 |
|
| 1993 |
Lee TJ, Dateo CE, Gazdy B, Bowman JM. Accurate quartic force fields and vibrational frequencies for HCN and HNC Journal of Physical Chemistry. 97: 8937-8943. DOI: 10.1021/J100137A018 |
0.361 |
|
| 1993 |
Wang D, Bowman JM. An adiabatic-bend Franck-Condon model for final rotational distributions in the H + H2O and H + D2O reactions Chemical Physics Letters. 207: 227-235. DOI: 10.1016/0009-2614(93)87019-Y |
0.382 |
|
| 1993 |
Lan BL, Bowman JM. Time-dependent quantum study of the HCN → HNC isomerization Journal of Physical Chemistry. 97: 12535-12540. |
0.425 |
|
| 1992 |
Wang D, Bowman JM. Reduced dimensionality quantum calculations of mode specificity in OH+H2↔H2O+H The Journal of Chemical Physics. 96: 8906-8913. DOI: 10.1063/1.462248 |
0.511 |
|
| 1992 |
Cho S, Wagner AF, Gazdy B, Bowman JM. Isolated resonance decomposition of a multichannel S matrix: A test from the scattering of H+CO=HCO The Journal of Chemical Physics. 96: 2812-2818. DOI: 10.1063/1.461977 |
0.421 |
|
| 1992 |
Cho S, Wagner AF, Gazdy B, Bowman JM. Theoretical studies of the reactivity and spectroscopy of H+CO=HCO. I. Stabilization and scattering studies of resonances for J=0 on the Harding ab initio surface The Journal of Chemical Physics. 96: 2799-2811. DOI: 10.1063/1.461976 |
0.388 |
|
| 1992 |
Schnupf U, Bowman JM, Heaven MC. Vibrational calculations and potential determination for ArOH* (v=0, 1) and ArOD* (v=0, 1) Chemical Physics Letters. 189: 487-494. DOI: 10.1016/0009-2614(92)85238-6 |
0.481 |
|
| 1992 |
Bentley JA, Bowman JM, Gazdy B, Lee TJ, Dateo CE. A global ab initio potential for HCN/HNC, exact vibrational energies, and comparison for experiment Chemical Physics Letters. 198: 563-569. DOI: 10.1016/0009-2614(92)85031-5 |
0.535 |
|
| 1992 |
Bowman JM, Gazdy B. Variational calculations of bound and quasi-bound states of HCO (J=0 and 1) and comparison with experiment Chemical Physics Letters. 200: 311-317. DOI: 10.1016/0009-2614(92)80016-5 |
0.477 |
|
| 1992 |
Wang D, Bowman JM. Reduced dimensionality quantum calculations of mode specificity in OH + H2↔H2O + H The Journal of Chemical Physics. 96: 8906-8913. |
0.404 |
|
| 1991 |
Gazdy B, Bowman JM. An adjusted global potential surface for HCN based on rigorous vibrational calculations The Journal of Chemical Physics. 95: 6309-6316. DOI: 10.1063/1.461551 |
0.51 |
|
| 1991 |
Gazdy B, Bowman JM, Cho S, Wagner AF. Theoretical stabilization and scattering studies of resonances in the addition reaction H+CO = HCO The Journal of Chemical Physics. 94: 4192-4194. DOI: 10.1063/1.460652 |
0.439 |
|
| 1991 |
Bowman JM, Gazdy B. A truncation/recoupling method for basis set calculations of eigenvalues and eigenvectors The Journal of Chemical Physics. 94: 454-460. DOI: 10.1063/1.460361 |
0.417 |
|
| 1991 |
Bowman JM, Gazdy B. A simple method to adjust potential energy surfaces: Application to HCO The Journal of Chemical Physics. 94: 816-817. DOI: 10.1063/1.460305 |
0.48 |
|
| 1991 |
Shima Y, Bowman JM. Model calculations of electronic excitation of Li adsorbed on LiF(001) The Journal of Chemical Physics. 94: 801-805. DOI: 10.1063/1.460298 |
0.402 |
|
| 1991 |
Cho SW, Wagner AF, Gazdy B, Bowman JM. The addition and dissociation reaction hydrogen atom + carbon monoxide .dblharw. formyl. 3. Implementation of isolated resonance RRKM theory with exact quantum studies for J = 0 The Journal of Physical Chemistry. 95: 9897-9900. DOI: 10.1021/J100177A052 |
0.312 |
|
| 1991 |
Bowman JM. Comment on "Effect of rotational quantum states (J = 0, 1) on the tunneling reaction hydrogen + hydrogen atom .fwdarw. hydrogen atom + hydrogen in parahydrogen solid at 4.2 K" The Journal of Physical Chemistry. 95: 4921-4922. DOI: 10.1021/J100165A058 |
0.338 |
|
| 1991 |
Bowman JM. Vibrational energies and wavefunctions of high energy localized and floppy states of non-rotating HO2 Chemical Physics Letters. 180: 249-256. DOI: 10.1016/0009-2614(91)87148-5 |
0.483 |
|
| 1991 |
Bowman JM, Gazdy B. A truncation/recoupling method for eigenvalues and eigenvectors ideal for parallel computation Theoretica Chimica Acta. 79: 215-224. DOI: 10.1007/Bf01113693 |
0.377 |
|
| 1990 |
Michael JV, Fisher JR, Bowman JM, Sun Q. Theoretical and experimental rate constants for two isotopic modifications of the reaction h + h2. Science (New York, N.Y.). 249: 269-71. PMID 17750111 DOI: 10.1126/Science.249.4966.269 |
0.413 |
|
| 1990 |
Bowman JM, Gazdy B. A movable basis method to calculate vibrational energies of molecules The Journal of Chemical Physics. 93: 1774-1784. DOI: 10.1063/1.459104 |
0.432 |
|
| 1990 |
Sun Q, Bowman JM. Reduced dimensionality quantum reactive scattering: H2+CN→H+HCN The Journal of Chemical Physics. 92: 5201-5210. DOI: 10.1063/1.458555 |
0.489 |
|
| 1990 |
Sun Q, Bowman JM. Reduced dimensionality diatom–diatom reactive scattering: Application to a model H2+A2→H+HA2reaction The Journal of Chemical Physics. 92: 1021-1029. DOI: 10.1063/1.458164 |
0.389 |
|
| 1990 |
Sun Q, Bowman JM, Schatz GC, Sharp JR, Connor JNL. Reduced‐dimensionality quantum calculations of the thermal rate coefficient for the Cl+HCl→ClH+Cl reaction: Comparison with centrifugal‐sudden distorted wave, coupled channel hyperspherical, and experimental results The Journal of Chemical Physics. 92: 1677-1686. DOI: 10.1063/1.458049 |
0.537 |
|
| 1990 |
Bowman JM, Gazdy B, Sun Q. A comparison of scattering and L2photodetachment Franck–Condon factors for reduced dimensionality ClHCl–→ Cl + HCl + e– J. Chem. Soc., Faraday Trans.. 86: 1737-1740. DOI: 10.1039/Ft9908601737 |
0.441 |
|
| 1990 |
Bowman JM, Gazdy B, Schafer P, Heaven MC. A potential surface for argon-hydroxyl (2.SIGMA.) and argon-hydroxyl-(2.SIGMA.): fitting and assigning experimental data with rigorous theory [Erratum to document cited in CA112(16):148220y] The Journal of Physical Chemistry. 94: 8858-8858. DOI: 10.1021/J100388A022 |
0.32 |
|
| 1990 |
Bowman JM, Gazdy B, Schafer P, Heaven MC. A potential surface for argon-hydroxyl(2.SIGMA.) and argon-hydroxyl-d(2.SIGMA.): fitting and assigning experimental data with rigorous theory The Journal of Physical Chemistry. 94: 2226-2229. DOI: 10.1021/J100369A004 |
0.501 |
|
| 1990 |
Sun Q, Bowman JM. New reduced dimensionality rate constants for deuterium atom + hydrogen (v = 0,1) and hydrogen atom + deuterium (v = 0,1) and a test of CEQB/G theory The Journal of Physical Chemistry. 94: 718-721. DOI: 10.1021/J100365A038 |
0.388 |
|
| 1990 |
Bowman JM, Schafer P. A new functional form for global potentials of floppy molecules Journal of Molecular Structure. 224: 133-139. DOI: 10.1016/0022-2860(90)87012-M |
0.344 |
|
| 1990 |
Gazdy B, Bowman JM. Calculations of highly excited vibrational energies of HCN (n1, 0, n3): a test of a two-mode model, and comparison with experiment Chemical Physics Letters. 175: 434-440. DOI: 10.1016/0009-2614(90)85560-Y |
0.459 |
|
| 1990 |
Sun Q, Bowman JM. Reduced dimensionality diatom-diatom reactive scattering: Application to a model H2+A2→H+HA2 reaction The Journal of Chemical Physics. 92: 1021-1029. |
0.315 |
|
| 1990 |
Sun Q, Bowman JM. Reduced dimensionality quantum reactive scattering: H2+CN→ H+HCN The Journal of Chemical Physics. 92: 5201-5210. |
0.383 |
|
| 1989 |
Bowman JM, Gazdy B, Sun Q. A method to constrain vibrational energy in quasiclassical trajectory calculations The Journal of Chemical Physics. 91: 2859-2862. DOI: 10.1063/1.456955 |
0.445 |
|
| 1989 |
Gazdy B, Bowman JM. A three‐dimensional L2 simulation of the photodetachment spectra of CIHCI− and IHI− The Journal of Chemical Physics. 91: 4615-4624. DOI: 10.1063/1.456751 |
0.409 |
|
| 1989 |
Bowman JM, Zûñiga J, Wierzbicki A. Investigations of transformed mass‐scaled Jacobi coordinates for vibrations of polyatomic molecules with application to H2O The Journal of Chemical Physics. 90: 2708-2713. DOI: 10.1063/1.455918 |
0.382 |
|
| 1989 |
Bowman JM, Gazdy B. A reduced dimensionality L2 simulation of the photodetachment spectra of ClHCl- and IHI- Journal of Physical Chemistry. 93: 5129-5135. DOI: 10.1021/J100350A021 |
0.457 |
|
| 1988 |
Dunning TH, Harding LB, Wagner AF, Schatz GC, Bowman JM. Theoretical studies of the energetics and dynamics of chemical reactions. Science (New York, N.Y.). 240: 453-9. PMID 17784067 DOI: 10.1126/Science.240.4851.453 |
0.483 |
|
| 1988 |
Sun Q, Bowman JM, Gazdy B. Application of adiabatic switching to vibrational energies of three‐dimensional HCO, H2O, and H2CO The Journal of Chemical Physics. 89: 3124-3130. DOI: 10.1063/1.454969 |
0.463 |
|
| 1988 |
Wierzbicki A, Bowman JM. GVSCF: A general code to perform vibrational self-consistent field calculations Computer Physics Communications. 51: 225-232. DOI: 10.1016/0010-4655(88)90074-4 |
0.359 |
|
| 1988 |
Gazdy B, Bowman JM, Sun Q. Rotational rainbows in high energy H+CO scattering Chemical Physics Letters. 148: 512-516. DOI: 10.1016/0009-2614(88)80323-3 |
0.535 |
|
| 1988 |
Bowman JM, Wierzbicki A, Zúñiga J. Exact vibrational energies of non-rotating H2O and D2O using an accurate ab initio potential Chemical Physics Letters. 150: 269-274. DOI: 10.1016/0009-2614(88)80040-X |
0.407 |
|
| 1987 |
Gazdy B, Bowman JM. New decomposition of the S matrix for multichannel resonant collisions Physical Review A. 36: 3083-3090. DOI: 10.1103/Physreva.36.3083 |
0.374 |
|
| 1987 |
Wierzbicki A, Bowman JM. Self‐consistent field investigation of vibrations of atomic adsorbates Journal of Chemical Physics. 87: 2363-2369. DOI: 10.1063/1.453721 |
0.477 |
|
| 1987 |
Lee KT, Bowman JM. Rotational distributions from resonant and direct scattering in H+CO and tests of statistical theories The Journal of Chemical Physics. 86: 215-225. DOI: 10.1063/1.452612 |
0.393 |
|
| 1987 |
Wagner AF, Bowman JM. The addition and dissociation reaction atomic hydrogen + carbon monoxide .dblharw. oxomethyl. 1. Theoretical RRKM studies The Journal of Physical Chemistry. 91: 5314-5324. DOI: 10.1021/J100304A036 |
0.474 |
|
| 1987 |
Wierzbicki A, Bowman JM. Vibrational self-consistent field investigation of adsorbate vibrations: Coupling of atomic adsorbates to a rigid corrugated surface Surface Science. 191: 518-528. DOI: 10.1016/S0039-6028(87)81195-0 |
0.467 |
|
| 1987 |
Bowman JM. Comparison of reduced dimensionality and accurate cumulative reaction probabilities for O(3P)+H2(ν=0, 1) Chemical Physics Letters. 141: 545-547. DOI: 10.1016/0009-2614(87)85078-9 |
0.391 |
|
| 1987 |
Christoffel KM, Bittman JS, Bowman JM. Ab initio simulation of the photoelectron spectra of HCO− and DCO− Chemical Physics Letters. 133: 525-530. DOI: 10.1016/0009-2614(87)80072-6 |
0.48 |
|
| 1987 |
Wierzbicki A, Bowman JM. Self-consistent field investigation of vibrations of atomic adsorbates a The Journal of Chemical Physics. 87: 2363-2369. |
0.369 |
|
| 1986 |
Wagner AF, Bowman JM. Reaction dynamics for O(3P)+H2, D2, and HD. VI. Comparison of TST and reduced dimensionality quantum and quasiclassical isotope effects with experiment The Journal of Chemical Physics. 86: 1976-1981. DOI: 10.1063/1.452148 |
0.48 |
|
| 1986 |
Bowman JM, Wagner AF. Reaction dynamics for O(3P)+HD. V. Reduced dimensionality quantum and quasiclassical reaction probabilities and rate constants with an adiabatic incorporation of the bending motion The Journal of Chemical Physics. 86: 1967-1975. DOI: 10.1063/1.452147 |
0.449 |
|
| 1986 |
Lee KT, Bowman JM. Rotational distributions and collision lifetimes in H+CO scattering The Journal of Chemical Physics. 85: 6225-6226. DOI: 10.1063/1.451488 |
0.304 |
|
| 1986 |
Bowman JM, Bittman JS, Harding LB. Ab initio calculations of electronic and vibrational energies of HCO and HOC The Journal of Chemical Physics. 85: 911-921. DOI: 10.1063/1.451246 |
0.456 |
|
| 1986 |
Romanowski H, Lee K, Bowman JM, Harding LB. Coupled channel calculation of resonances in H+CO The Journal of Chemical Physics. 84: 4888-4893. DOI: 10.1063/1.449977 |
0.436 |
|
| 1986 |
Garrett BC, Truhlar DG, Bowman JM, Wagner AF. Evaluation of dynamical approximations for calculating the effect of vibrational excitation on reaction rates. O + H2(n = 0,1) .tautm. OH(n = 0,1) + H The Journal of Physical Chemistry. 90: 4305-4311. DOI: 10.1021/J100409A017 |
0.576 |
|
| 1986 |
Bowman JM. Collision lifetime approach to recombination and a new derivation of RRKM theory Journal of Physical Chemistry. 90: 3492-3495. DOI: 10.1021/J100407A008 |
0.331 |
|
| 1986 |
Bowman JM. Reduced dimensionality quantum calculations of resonances in H + H2 Chemical Physics Letters. 124: 260-263. DOI: 10.1016/0009-2614(86)87042-7 |
0.37 |
|
| 1986 |
Garrett BC, Truhlar DG, Bowman JM, Wagner AF, Robie D, Arepalli S, Presser N, Gordon RJ. Ab initio predictions and experimental confirmation of large tunneling contributions to rate constants and kinetic isotope effects for hydrogen atom transfer reactions Journal of the American Chemical Society. 108: 3515-3516. DOI: 10.1002/Chin.198639023 |
0.36 |
|
| 1986 |
GARRETT BC, TRUHLAR DG, BOWMAN JM, WAGNER AF, ROBIE D, AREPALLI S, PRESSER N, GORDON RJ. ChemInform Abstract: Ab initio Predictions and Experimental Confirmation of Large Tunneling Contributions to Rate Constants and Kinetic Isotope Effects for Hydrogen Atom Transfer Reactions. Chemischer Informationsdienst. 17. DOI: 10.1002/chin.198639023 |
0.363 |
|
| 1985 |
Romanowski H, Bowman JM, Harding LB. Vibrational energy levels of formaldehyde The Journal of Chemical Physics. 82: 4155-4165. DOI: 10.1063/1.448858 |
0.389 |
|
| 1985 |
Wagner AF, Bowman JM, Harding LB. Inclusion and assessment of Renner–Teller coupling in transition state theory for Π states: Application to O(3P)+H2 The Journal of Chemical Physics. 82: 1866-1872. DOI: 10.1063/1.448370 |
0.38 |
|
| 1984 |
Bowman JM, Wagner AF, Walch SP, Dunning TH. Reaction dynamics for O(3P)+H2 and D2. IV. Reduced dimensionality quantum and quasiclassical rate constants with an adiabatic incorporation of the bending motion The Journal of Chemical Physics. 81: 1739-1752. DOI: 10.1063/1.447819 |
0.483 |
|
| 1984 |
Park SC, Bowman JM. Classical trajectory‐quantum forced oscillator study of gas–surface phonon scattering: He/Si(100)–(2×1) Journal of Chemical Physics. 81: 6277-6280. DOI: 10.1063/1.447533 |
0.403 |
|
| 1984 |
Romanowski H, Bowman JM. Test of the adiabatic approximation for vibrational energies of H2O Chemical Physics Letters. 110: 235-239. DOI: 10.1016/0009-2614(84)85220-3 |
0.319 |
|
| 1984 |
Park SC, Bowman JM. Classical trajectory-quantum forced oscillator study of gas-surface phonon scattering: He/Si(100)-(2 × 1) The Journal of Chemical Physics. 81: 6277-6280. |
0.31 |
|
| 1983 |
Park SC, Bowman JM. Model studies of atom and molecule diffusion on surfaces The Journal of Chemical Physics. 80: 2191-2196. DOI: 10.1063/1.446907 |
0.373 |
|
| 1983 |
Bowman JM, Park SC. Erratum: Quasiclassical trajectory studies of rigid rotor‐rigid surface scattering. I. Flat surface [J. Chem. Phys. 77, 5441 (1982)] The Journal of Chemical Physics. 79: 3172-3172. DOI: 10.1063/1.446395 |
0.342 |
|
| 1983 |
Bowman JM, Lee KT, Walker RB. Reduced dimensionality quantum rate constants for the D+H2(v=0) and D+H2(v=1) reactions on the LSTH surface The Journal of Chemical Physics. 79: 3742-3745. DOI: 10.1063/1.446295 |
0.413 |
|
| 1983 |
Park SC, Bowman JM. Quasiclassical trajectory studies of rigid rotor-rigid surface scattering. II. Corrugated surface The Journal of Chemical Physics. 80: 2183-2190. DOI: 10.1063/1.443803 |
0.444 |
|
| 1982 |
Lee KT, Bowman JM, Wagner AF, Schatz GC. A comparative study of the reaction dynamics of the O(3P)+H2 → OH+H reaction on several potential energy surfaces. III. Collinear exact quantum transmission coefficient correction to transition state theory The Journal of Chemical Physics. 76: 3583-3596. DOI: 10.1063/1.443395 |
0.501 |
|
| 1982 |
Lee KT, Bowman JM, Wagner AF, Schatz GC. A comparative study of the reaction dynamics of several potential energy surfaces for O(3P)+H2 → OH+H. II. Collinear exact quantum and quasiclassical reaction probabilities The Journal of Chemical Physics. 76: 3563-3582. DOI: 10.1063/1.443394 |
0.48 |
|
| 1982 |
Bowman JM, Park S. Quasitrapping and rainbow mechanisms in model rigid‐rotor–rigid‐ surface scattering Journal of Chemical Physics. 76: 1168-1170. DOI: 10.1063/1.443086 |
0.34 |
|
| 1982 |
Harding LB, Wagner AF, Bowman JM, Schatz GC, Christoffel K. Ab initio calculation of the transition-state properties and addition rate constants for atomic hydrogen + acetylene and selected isotopic analogs The Journal of Physical Chemistry. 86: 4312-4327. DOI: 10.1021/J100219A009 |
0.474 |
|
| 1982 |
Lee KT, Bowman JM. Approximate quantum differential cross section for the atomic fluorine + hydrogen deuteride .fwdarw. hydrogen fluoride + atomic deuterium and deuterium fluoride + atomic hydrogen reactions The Journal of Physical Chemistry. 86: 2289-2291. DOI: 10.1021/J100210A009 |
0.333 |
|
| 1982 |
Bowman JM, Ju GZ, Lee KT. Incorporation of collinear exact quantum reaction probabilities into three-dimensional transition-state theory The Journal of Physical Chemistry. 86: 2232-2239. DOI: 10.1021/J100209A018 |
0.381 |
|
| 1982 |
Bowman JM, Park SC. Quasiclassical trajectory studies of rigid rotor-rigid surface scattering. I. Flat surface The Journal of Chemical Physics. 77: 5441-5449. |
0.403 |
|
| 1981 |
Bowman JM, Ju G, Lee KT. New approximate quantum cross sections for the H+H2 reaction The Journal of Chemical Physics. 75: 5199-5201. DOI: 10.1063/1.441872 |
0.369 |
|
| 1981 |
Bowman JM, Ju G, Lee KT, Wagner AF, Schatz GC. Tests of collinear quasiclassical trajectory transmission coefficient correction to transition state theory The Journal of Chemical Physics. 75: 141-147. DOI: 10.1063/1.441815 |
0.46 |
|
| 1981 |
Schatz GC, Wagner AF, Walch SP, Bowman JM. A comparative study of the reaction dynamics of several potential energy surfaces of O(3P)+H2→OH+H. I The Journal of Chemical Physics. 74: 4984-4996. DOI: 10.1063/1.441750 |
0.471 |
|
| 1981 |
Wagner AF, Schatz GC, Bowman JM. The evaluation of fitting functions for the representation of an O(3P)+H2 potential energy surface. I The Journal of Chemical Physics. 74: 4960-4983. DOI: 10.1063/1.441749 |
0.561 |
|
| 1981 |
Christoffel KM, Bowman JM. Quantum and classical dynamics of a coupled double well oscillator The Journal of Chemical Physics. 74: 5057-5075. DOI: 10.1063/1.441713 |
0.358 |
|
| 1980 |
Bowman JM, Lee KT. Erratum: Sudden rotation reactive scattering: Theory and application to 3‐D H+H2 [J. Chem. Phys. 72, 5071 (1980)] The Journal of Chemical Physics. 73: 3522-3522. DOI: 10.1063/1.440769 |
0.326 |
|
| 1980 |
Sachs JG, Bowman JM. Wave vector modification of the infinite order sudden approximation The Journal of Chemical Physics. 73: 3699-3708. DOI: 10.1063/1.440742 |
0.49 |
|
| 1980 |
Bowman JM, Lee KT. Sudden rotation reactive scattering: Theory and application to 3‐D H+H2 The Journal of Chemical Physics. 72: 5071-5088. DOI: 10.1063/1.439796 |
0.465 |
|
| 1980 |
Bowman JM, Lee KT. Sudden rotation reactive scattering: Theory and application to 3-D H+H 2 The Journal of Chemical Physics. 72: 5071-5088. |
0.358 |
|
| 1979 |
Bowman JM, Drolshagen G, Toennies JP. A test of the quantum mechanical sudden vibrational approximation for collinear inelastic collisions The Journal of Chemical Physics. 71: 2270-2274. DOI: 10.1063/1.438562 |
0.446 |
|
| 1978 |
Bowman JM, Lee KT. Sudden approximation calculations of reactive scattering: The H+H2 reaction The Journal of Chemical Physics. 68: 3940-3941. DOI: 10.1063/1.436203 |
0.365 |
|
| 1977 |
Bowman JM, Leasure SC. Erratum: Sudden rotation calculations of atom–molecule scattering The Journal of Chemical Physics. 66: 4724-4724. DOI: 10.1063/1.434511 |
0.335 |
|
| 1977 |
Ray CJ, Bowman JM. Quasiclassical studies of rigid rotor-solid surface diffraction scattering The Journal of Chemical Physics. 66: 1122-1126. DOI: 10.1063/1.434046 |
0.33 |
|
| 1977 |
Leasure SC, Bowman JM. Fully converged sudden rotation total integral cross sections for 4He + H2 (ν = 0, j = 0) → 4He + H2 (ν′ = 1, j′) Chemical Physics Letters. 48: 179-183. DOI: 10.1016/0009-2614(77)80244-3 |
0.341 |
|
| 1976 |
Bowman JM, Leasure SC. Sudden rotation calculations of atom-molecule scattering The Journal of Chemical Physics. 66: 288-295. DOI: 10.1063/1.433621 |
0.478 |
|
| 1976 |
Bowman JM, Leasure SC, Kuppermann A. Large quantum effects in a model electronically nonadiabatic reaction: Ba + N2O → BaO + N2 Chemical Physics Letters. 43: 374-376. DOI: 10.1016/0009-2614(76)85323-7 |
0.54 |
|
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