Publications 2018


Title Authors Journal or Book Vol. Page Year
Tag-Free and Isotopomer-Selective Vibrational Spectroscopy of the Cryogenically Cooled H9O4+ Cation with Two-Color, IR-IR Double-Resonance Photoexcitation: Isolating the Spectral Signature of a Single OH Group in the Hydronium Ion Core C. H. Duong, N. Yang, P. J. Kelleher, M. A. Johnson, R. J. DiRisio, A. B. McCoy, Q. Yu, J. M. Bowman, B. V. Henderson and K. D. Jordan J. Phys. Chem.
122 9275 2018
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 J. P. Heindel, Q. Yu, J. M. Bowman and S. S. Xantheas J. Chem. Theory Comput. 14 4553 2018
Spectral analyses of trans- and cis-DOCO transients via comb spectroscopy T. Q. Bui, P. B. Changala, B. J. Bjork, Q. Yu, Y. Wang, J. F. Stanton, J. Bowman and J. Ye Mol. Phys.
116 3710 2018
Predissociation dynamics of the HCl-(H2O)3 tetramer: An experimental and theoretical investigation K. Zuraski, Q. Wang, D. Kwasniewski, J. M. Bowman and H. Reisler J. Chem. Phys.
148 204303 2018
Assessing Gaussian Process Regression and Permutationally Invariant Polynomial Approaches to Represent High-Dimensional Potential Energy Surfaces C. Qu, Q. Yu, B. L. Van Hoozen, J. M. Bowman and R. A. Vargas-Hernandez J. Chem. Theory Comput 14 3381-3396 2018
Teaching Vibrational Spectra to Assign Themselves P. Houston, J. B. L. Van Hoozen, Q. Chen, Q. Yu and J. M. Bowman Faraday Discuss. 212 65 2018
Quantum and Classical IR Spectra of (HCOOH)2, (DCOOH)2 and (DCOOD)2 using Ab Initio Potential Energy and Dipole Moment Surfaces Q. Chen and J. M. Bowman Faraday Discuss. 212 33 2018
IR Spectra of (HCOOH)2 and (DCOOH)2: Experiment, VSCF/VCI, and Ab Initio Molecular Dynamics Calculations Using Full-Dimensional Potential and Dipole Moment Surfaces C. Qu and J. M. Bowman J. Phys. Chem. Lett. 9 2604-2610 2018
Adiabatic Switching Applied to the Vibrations of Syn-CH3CHOO and Implications for “Zero-Point Leak” and Isomerization in Quasiclassical Trajectory Calculations C. Qu, A. Nandi, and J. M. Bowman Advances in Chemical Physics, First Edition, ed. by K.B. Whaley 163 2018
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 C. Qu and J. M. Bowman J. Chem. Phys. 148 241713 2018
Permutationally Invariant Potential Energy Surfaces C. Qu, Q. Yu, and J. M. Bowman Annu. Rev. Phys. Chem. 69 151 2018
Keiji Morokuma J. M. Bowman, J. Musaev, and H. Nakatsuji J. Phys. Chem. 122  880 2018
  Full-Dimensional Quantum Dynamics of SiO in Collision with H2 J. M. Bowman, N. Balakrishnan, B. M. McLaughlin, and R. C. Forrey J. Phys. Chem. 122  1511  2018
Deconstructing Prominent Bands in the Terahertz Spectra of H7O3+ and H9O4+: Intermolecular Modes in Eigen Clusters T. K. Esser, H. Knorke, K. R. Asmis, W. Schollkopf, Q. Yu, C. Qu, J. M. Bowman, and M. Kaledin Phys. Chem. Lett 9  798 2018