Publications 2010

Title Authors Journal or Book Vol. Page Year
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 G. Czakó, A. L. Kaledin, and J. M. Bowman Chem. Phys. Lett. 500 217 2010
Quantum Vibrational Analysis of Hydrated Ions Using an ab Initio Potential E. Kamarchik and J. M. Bowman J. Phys. Chem. A. 114 12945 2010
Quasiclassical trajectory study of the postquenching dynamics of OH(A)2∑+ by H2/D2 on a global potential energy surface B. Fu, E. Kamarchik, and J. M. Bowman J. Chem. Phys. 133 164306 2010
Collisional quenching of OD A 2∑+ by H2: Experimental and theoretical studies of the state-resolved OD X 2Π product distribution and branching fraction J. H. Lehman, L. P. Dempsey, M. I. Lester, B. Fu, E. Kamarchik, and J. M. Bowman J. Chem. Phys. 133 164307 2010
Global potential energy surfaces for O(3P)+H2O(1A1) collisions, P. F. Conforti, M. Braunstein, B. J. Braams, and J. M. Bowman J. Chem. Phys. 133 164312 2010
Dissociation Dynamics of Isotopologs of CH5 Studied by Charge Exchange of CH5+ with Cs and Quasiclassical Trajectory Calculations J. E. Mann, Z. Xie, J. D. Savee, J. M. Bowman, and R. E. Continetti J. Phys. Chem. A 114 11408 2010
Communication: Experimental and theoretical investigations of the effects of the reactant bending excitations in the F+CHD3 reaction G. Czakó, Q. Shuai, and K. Liu J. Chem. Phys. 133 131101 2010
Roaming Pathway Leading to Unexpected Water + Vinyl Products in C2H4OH Dissociation E. Kamarchik, L. Koziol, H. Reisler, J. M. Bowman, and A. I. Krylov J. Phys. Chem. Lett. 1 3058 2010
Communication: Prediction of the rate constant of bimolecular hydrogen exchange in the water dimer using an ab initio potential energy surface J. M. Bowman, and X. Huang J. Chem. Phys. 133 111103 2010
Depression of reactivity by the collision energy in the single barrier H + CD4 → HD + CD3 reaction W. Q. Zhang, Y. Zhou, G. R. Wu, Y. P. Lu, H. L. Pan, B. N. Fu, Q. A. Shuai, L. Liu, S. Liu, L. L. Zhang, B. Jiang, D. X. Dai, S. Y. Lee, Z. Xie, B. J. Braams, J. M. Bowman, M. A. Collins, D. H. Zhang, and X. M. Yang PNAS 107 12782 2010
Evidence for Vinylidene Production in the Photodissociation of the Allyl Radical C. Chen, B. Braams, D. Y. Lee, J. M. Bowman, P. L. Houston, and D. Stranges J. Phys. Chem. Lett. 1 1875 2010
Ab-Initio-Based Potential Energy Surfaces for Complex Molecules and Molecular Complexes J. M. Bowman, B. J. Braams, S. Carter, C. Chen, G. Czakó, B. Fu, X. Huang, E. Kamarchik, A. R. Sharma, B. C. Shepler, Y. Wang, and Z. Xi J. Phys. Chem. Lett. 1 1866 2010
Spectroscopic signatures of proton transfer dynamics in the water dimer cation E. Kamarchik, O. Kostko, J. M. Bowman, M. Ahmed, and A. I. Krylov J. Chem. Phys. 132 194311 2010
A practical method to avoid zero-point leak in molecular dynamics calculations: Application to the water dimer G Czakó, A L. Kaledin, and J. M. Bowman J. Chem. Phys. 132 164103 2010
Frontiers article: Towards an ab initio flexible potential for water, and post-harmonic quantum vibrational analysis of water clusters Y. Wang and J. M. Bowman Chem. Phys. Lett. 491 1 2010
Communications: Classical trajectory study of the postquenching dynamics of OH A 2∑+ by H2 initiated at conical intersections E. Kamarchik, B. N. Fu, and J. M. Bowman J. Chem. Phys. 132 091102 2010
Seven-degree-of-freedom, quantum scattering dynamics study of the H2D+ + H2 reaction D. Wang, Z. Xie, and J. M. Bowman J. Chem. Phys. 132 084305 2010
Shared-proton mode lights up the infrared spectrum of fluxional cations H5+ and D5+ T. C. Cheng, B. Bandyopadyay, Y. Wang, S. Carter, B. J. Braams, J. M. Bowman, and M. A. Duncan J. Phys. Chem. Lett. 1 758 2010
Permutationally invariant polynomial basis for molecular energy surface fitting via monomial symmetrization Z. Xie and J. M. Bowman J. Chem. Theory Comput. 6 26-34 2010