Publications 2012

Title Authors Journal or Book Vol. Page Year
Mode Selectivity for a “Central” Barrier Reaction: Eight-Dimensional Quantum Studies of the O(3P) + CH4 → OH + CH3 Reaction on an Ab Initio Potential Energy Surface R. Liu, M. Yang, G. Czakó , J. M. Bowman, J. Li, and H. Guo J. Phys. Chem. Lett. 3 3776 2012
Quantum Calculations of Intramolecular IR Spectra of Ice Models Using Ab Initio Potential and Dipole Moment Surface H. Liu, Y. Wang, and J. M. Bowman J. Phys. Chem. Lett. 3 3671 2012
Theoretical study of the validity of the polanyi rules for the late-barrier Cl+CHD3 reaction Z. Zhang, Y. Zhou, D. H. Zhang, G. Czako, and J. M. Bowman J. Phys. Chem. Lett. 3 3416 2012
First-principles calculations of rovibrational energies, dipole transition intensities and partition function for ethylene using MULTIMODE S. Carter, A. R. Sharma, and J. M. Bowman J. Chem. Phys. 137 154301 2012
Mid- and far-IR spectra of H5+ and D5+ compared to the predictions of anharmonic theory T. C. Cheng, L. Jiang, K. R. Asmis, Y. Wang, J. M. Bowman, A. Ricks, and M. A. Duncan J. Phys. Chem. Lett 3 3160 2012
Experimental and Theoretical Investigations of Energy Transfer and Hydrogen-Bond Breaking in the Water Dimer L. C. Ch’ng, A. K. Samanta, G. Czakó, J. M. Bowman, and H. Reisler J. Am. Chem. Soc. 134 15430 2012
Driving of a small solvated peptide in the IR and the THz range – A comparative study of energy flow G. Niehus, A. L. Kaledin, J. M. Bowman, and M. Havenith-Newen J. Phys. Chem. B 116 10020 2012
Translational energy dependence of the Cl+CH4(vb=0, 1) reactions: a joint crossed-beam and quasiclassical trajectory study B. Zhang, Kopin L., G. Czakó and J. M. Bowman Mol. Phys. 110 1617 2012
Communication: Rate coefficients from quasiclassical trajectory calculations from the reverse reaction: The Mu+H2 reaction re-visited Z. Homayoon, P. G. Jambrina, F. J. Aoiz, and J. M. Bowman J. Chem. Phys. 137 021102 2012
The Water Hexamer: Cage, Prism, or Both. Full Dimensional Quantum Simulations Say Both Y. Wang, V. Babin, J. M. Bowman, and F. Paesani J. Am. Chem. Soc. 134 11116 2012
Full-dimensional (15-dimensional) ab initio analytical potential energy surface for the H7+ cluster P. Barragàn , R. Prosmiti, Y. Wang, and J. M. Bowman J. Chem. Phys. 136 224302 2012
Quasi-Classical Trajectory Study of the HO + CO → H + CO2 Reaction on a New ab initio Based Potential Energy Surface J. Li, C. Xie, J. Ma, Y. Wang, R. Dawes, D. Xie, J. M. Bowman, and H. Guo J. Phys. Chem. A 116 5057 2012
Quasiclassical trajectory study of fast H-atom collisions with acetylene Y.-C. Han, A. R. Sharma, and J. M. Bowman J. Chem. Phys. 136 214313 2012
Dynamics of the O(3P)+CHD3(vCH = 0,1) Reactions on an accurate ab initio potential energy surface G. Czakó and J. M. Bowman Proc. Natl. Acad. Sci. U.S.A. 109 7997 2012
MULTIMODE Calculations of Rovibratrional Energies of C2H4 and C2D4 S. Carter, J. M. Bowman, and N. C. Handy Mol. Phys. 110 775 2012
Intersystem crossing and dynamics in O(3P)+C2H4 multichannel reaction: Experiment validates theory B. Fu, Y.-C. Han, J. M. Bowman, L. Angelucci, N. Balucani, F. Leonori, and P. Casavecchia Proc. Natl. Acad. Sci. U.S.A. 109 9733 2012
Coupled-monomers in molecular assemblies: Theory and application to the water tetramer, pentamer, and ring hexamer Y. Wang and J. M. Bowman J. Chem. Phys. 136 144113 2012
Overtone-induced dissociation and isomerization dynamics of the hydroxymethyl radical (CH2OH and CD2OH). I. A theoretical study. E. Kamarchik, C. Rodrigo, J. M. Bowman, H. Reisler, and A. I. Krylov J. Chem. Phys. 136 084304 2012
Three-state Surface Hopping Calculations of Acetaldehyde Photodissociation to CH3+HCO on ab initio Potential Energy Surfaces B. Fu, Y-C. Han, and J. M. Bowman Faraday Disc. 157 27 2012
Accurate Ab Initio Potential Energy Surface, Thermochemistry, and Dynamics of the Cl(2P, 2P3/2) + CH4 → HCL + CH3 and H + CH3Cl Reactions G. Czakó and J. M. Bowman J. Chem. Phys. 136 044307 2012
Communication: A Chemically Accurate Global Potential Energy Surface for the HO + CO → H + CO2 Reaction J. Li, Y. Wang, B. Jiang, J. Ma, R. Dawes, D. Xie, J. M. Bowman, and H. Guo J. Chem. Phys. 136 041103 2012
Large-amplitude dynamics in vinyl radical: The role of quantum tunneling as an isomerization mechanism A. R. Sharma, J. M. Bowman, and D. J. Nesbitt J. Chem. Phys. 136 034305 2012