Publications 2014

Title Authors Journal or Book Vol. Page Year
Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase, M. Rossi, H. Liu, F. Paesani, J. Bowman, and M. Ceriotti J. Chem. Phys. 141 181101 2014
Quasiclassical Trajectory Calculations of the N(2D) + H2O Reaction Elucidating the Formation Mechanism of HNO and HON Seen in Molecular Beam Experiments Z. Homayoon, J. M. Bowman, N. Balucani, and P. Casavecchia J. Phys. Chem. Lett. 5 3508 2014
Collisional Energy Transfer in Highly Excited Molecules P. L. Houston, R. Conte, and J. M. Bowman J. Phys. Chem. A 118 7758 2014
Energy Disposal and Thermal Rate Constants for the OH+ HBr and OH+ DBr Reactions: Quasiclassical Trajectory Calculations on an Accurate Potential Energy Surface A. G. S. de Oliveira-Filho, F. R. Ornellas, and J. M. Bowman J. Phys. Chem. A 118  12080 2014
Communication: MULTIMODE calculations of low-lying vibrational states of NO3 using an adiabatic potential energy surface Z. Homayoon and J. M. Bowman J. Chem. Phys. 141 161104 2014
Diffusion Monte Carlo Calculations of Zero-Point Structures of Partially Deuterated Isotopologues of H-7(+) C. Qu and J. M. Bowman J. Phys. Chem. B 118 8221 2014
Quasiclassical Trajectory Calculations of the Rate Constant of the OH plus HBr -> Br + H2O Reaction Using a Full-Dimensional Ab lnitio Potential Energy Surface Over the Temperature Range 5 to 500 K A. G. S. de Oliveira, F. R. Ornellas, and J. M. Bowman J. Phys. Chem. Lett. 5 706 2014
Roaming J. M. Bowman Mol. Phys. 112 2516 2014
Experimental and Theoretical Investigations of Energy Transfer and Hydrogen-Bond Breaking in Small Water and HCl Clusters A. K. Samanta, G. Czakó, Y. Wang, J. S. Mancini, J. M. Bowman, and H. Reisler Accounts Chem. Res. 47 2700 2014
Diffusion Monte Carlo Calculations of Zero-Point Structures of Partially Deuterated Isotopologues of H7+ C. Qu and J. M. Bowman J. Phys. Chem. B 118 8221 2014
Experiment and Theory Elucidate the Multichannel Predissociation Dynamics of the HCl Trimer: Breaking Up Is Hard To Do J. S. Mancini, A. K. Samanta, J. M. Bowman, and H. Reisler J Phys Chem A 118 8402 2014
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 J. S. Mancini and J. M. Bowman J Phys Chem A 118 7367 2014
Effects of Zero-Point Delocalization on the Vibrational Frequencies of Mixed HCl and Water Clusters J. S. Mancini and J. M. Bowman J. Phys. Chem. Lett. 5 2247 2014
Local-Monomer Calculations of the Intramolecular IR Spectra of the Cage and Prism Isomers of HOD(D2O)5 and HOD and D2O Ice Ih H. Liu, Y. Wang, and J. M. Bowman J Phys Chem B ASAP 2014
High-Level, First-Principles, Full-Dimensional Quantum Calculation of the Ro-vibrational Spectrum of the Simplest Criegee Intermediate (CH2OO) J. Li, S. Carter, J. M. Bowman, R. Dawes, D. Xie, and H. Guo J. Phys. Chem. Lett. 5 2364 2014
Collisional Energy Transfer in Highly Excited Molecules P. Houston, R. Conte, and J. M. Bowman J Phys Chem A 118 7758 2014
Calculations of Mode-Specific Tunneling of Double-Hydrogen Transfer in Porphycene Agree with and Illuminate Experiment Z. Homayoon, J. M. Bowman, and F. A. Evangelista J. Phys. Chem. Lett 5 2723 2014
Trajectory Study of Energy Transfer and Unimolecular Dissociation of Highly Excited Allyl with Argon R. Conte, P. L. Houston, and J. M. Bowman J Phys Chem A 118 7742 2014
Comparison of independently calculated ab initio normal-mode displacements for the three C-H stretching vibrations of methanol along the internal rotation path L. H. Xu, R. M. Lees, J. T. Hougen, J. M. Bowman, X. C. Huang, and S. Carter J Mol Spectrosc 299 11 2014
Reaction Dynamics of Methane with F, O, Cl, and Br on ab Initio Potential Energy Surfaces G. Czako and J. M. Bowman J Phys Chem A 118 2839 2014
Ab Initio Deconstruction of the Vibrational Relaxation Pathways of Dilute HOD in Ice Ih, H. C. Liu, Y. M. Wang, and J. M. Bowman J Am Chem Soc 136 5888 2014
Communication: A benchmark-quality, full-dimensional ab initio potential energy surface for Ar-HOCO R. Conte, P. L. Houston, and J. M. Bowman J Chem Phys 140 151101 2014
Photodissociation dynamics of nitromethane and methyl nitrite by infrared multiphoton dissociation imaging with quasiclassical trajectory calculations: Signatures of the roaming pathway A. Dey, R. Fernando, C. Abeysekera, Z. Homayoon, J. M. Bowman, and A. G. Suits J Chem Phys 140 054305 2014
Preface to special issue on computational spectroscopy J. M. Bowman Spectrochim Acta A 119 1 2014
Ab initio potential energy and dipole moment surfaces of the F-(H2O) complex E. Kamarchik, D. Toffoli, O. Christiansen, and J. M. Bowman, Spectrochim Acta A 119 56 2014
Chemical Activation through Super Energy Transfer Collisions J. M. Smith, M. Nikow, J. Ma, M. J. Wilhelm, Y.-C. Han, A. R. Sharma, J. M. Bowman, and H-L. Dai J. Am. Chem. Soc. 136 1682 2014
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 A. G. S. de Oliveira-Filho, F. R. Ornellas, and J. M. Bowman J. Phys. Chem. Lett. 5 706 2014
Mode-Specific Tunneling in the Unimolecular Dissociation of cis-HOCO to H + CO2 X. Wang and J. M. Bowman J. Phys. Chem. A 118 684 2014
A Global Potential Energy Surface Describing the N(2D) + H2O Reaction and a Quasiclassical Trajectory Study of the Reaction to NH + OH Z. Homayoon and J. M. Bowman J. Phys. Chem. A 118 545 2014