Publications 2020

  Title Authors Journal or Book Vol. Page Year
  Capturing roaming molecular fragments in real time T. Endo, S. P. Neville, V. Wanie, S. Beaulieu, C. Qu, J. Deschamps, P. Lassonde, B. E. Schmidt, H. Fujise, M. Fushitani, A. Hishikawa, P. L. Houston, J. M. Bowman, M. S. Schuurman, F. Legare and H. Ibrahim Science
370 1072 2020
  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 dynamic R. Conte, P. L. Houston, C. Qu, J. Li and J. M. Bowman J. Chem. Phys 153 244301 2020
  Full-dimensional potential energy surface for acetylacetone and tunneling splittings
C. Qu, R. Conte, P.L. Houston and J.M. Bowman Phys. Chem. Chem. Phys Ahead of Print   2020
  Decoding the 2D IR spectrum of the aqueous proton with high-level VSCF/VCI calculations W.B. Carpenter, Q. Yu, J.H. Hack, B. Dereka, J.M. Bowman and A. Tokmakoff J. Chem. Phys. 153 124506 2020
  Full-dimensional quantum dynamics of SO(X3Σ-) in collision with H2 B. Yang, P. Zhang, C. Qu, P.C. Stancil, J.M. Bowman, N. Balakrishnan, R.C. Forrey Chem. Phys.
532 110695 2020
  Energy transfer between vibrationally excited carbon monoxide based on a highly accurate six-dimensional potential energy surface
J. Chen, J. Li, J. M. Bowman and H. Guo J. Chem. Phys. 153 054310 2020
  Permutationally invariant polynomial potential energy surfaces for tropolone and H and D atom tunneling dynamics P. Houston, R. Conte, C. Qu and J. M. Bowman J. Chem. Phys. 153 024107 2020
  Rotational resonances in the H2CO roaming reaction are revealed by detailed correlations M. S. Quinn, K. Nauta, S. H. Kable, M. J. T. Jordan, J. M. Bowman and P. L. Houston Science 369 1592 2020
  A Machine Learning Approach for Rate Constants II: Clustering, Training, and Predictions for the O(3P)+HCl -> OH+Cl Reaction A. Nandi, J. M. Bowman and P. L. Houston J. Phys. Chem. A 124 5746 2020
  Observation of the low frequency spectrum of water trimer as a sensitive test of the water trimer potential and the dipole moment surface M. Havenith-Newen, R. Schwan, C. Qu, D. Mani, N. Pal, G. Schwaab, J. M. Bowman and G. Tschumper
Angew Chem Int Ed Engl 59 11399 2020
  Efficient Generation of Permutationally Invariant Potential Energy Surfaces for Large Molecules
R. Conte, C. Qu, P. L. Houston and J. M. Bowman J. Chem. Theory Comput. 16 3264 2020
  Tracking Hydronium/Water Stretches in Magic H3O+(H2O)20 Clusters Through High-Level Quantum VSCF/VCI Calculations Q. Yu and J. M. Bowman J. Phys. Chem. A
124 1167 2020
  Collision-induced and complex-mediated roaming dynamics in the H + C2H4 → H2 + C2H3 reaction, Y.-L. Fu, X. Lu, Y.-C. Han, B. Fu, D. H. Zhang and J. M. Bowman Chem. Sci. 11 2148 2020
  Permutationally Invariant Polynomial Potential Energy Surfaces for Tropolone and H atom Tunneling Dynamics Paul Houston, Riccardo Conte, Chen Qu, and Joel M. Bowman J. Chem. Phys.  153 024107 2020