Publications 2019

  Title Authors Journal or Book Vol. Page Year
Two-layer Gaussian-based MCTDH study of the S1 ← S0 vibronic absorption spectrum of formaldehyde using multiplicative neural network potentials W. Koch, M. Bonfanti, P. Eisenbrandt, A. Nandi, B. Fu, J. M. Bowman, D. Tannor and I. Burghardt J. Chem. Phys. 151 064121 2019
H-Atom Product Channels in the Ultraviolet Photodissociation of the 2-Propenyl Radical G. Sun, M. Lucas, Y. Song, J. Zhang, C. Brazier, P. L. Houston, J. M. Bowman  J. Phys. Chem. A
123 9957 2019
Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2S+ state of OH by molecular hydrogen Y. Shu, J. Kryven, A. G. Sampaio de Oliveira-Filho, L. Zhang, G.-L. Song, S. L. Li, R. Meana-Paneda, B. Fu, J. M. Bowman, D. G. Truhlar J. Chem. Phys  151 104311 2019
Full and Fragmented Permutationally Invariant Polynomial Potential Energy Surfaces for Trans and cis N-methyl Acetamide and Isomerization Saddle Points A. Nandi, C. Qu, J. M. Bowman J. Chem. Phys.  151 084306 2019
Disentangling the Complex Vibrational Mechanics of the Protonated Water Trimer by Rational Control of Its Hydrogen Bonds C. H. Duong, N. Yang, M. A. Johnson, R. J. Di Risio, A. B. McCoy, Q. Yu, J. M. Bowman J. Phys. Chem. A
123 7965 2019
A Machine Learning Approach for Prediction of Rate Constants P. L. Houston, P. Nandi, J. M. Bowman J. Phys. Chem. Lett  10 5250 2019
Observation of the Low-Frequency Spectrum of the Water Dimer as a Sensitive Test of the Water Dimer Potential and Dipole Moment Surfaces R. Schwan, C. Qu, D. Mani, N. Pal, L. van der Meer, B. Redlich, C. Leforestier, J. M. Bowman, G. Schwab, M. Havenith Angew. Chem. Int.  58 13119 2019
High-Level VSCF/VCI Calculations Decode the Vibrational Spectrum of the Aqueous Proton Q. Yu, W. B. Carpenter, N. H. C. Lewis, A. Tokmakoff and J. M. Bowman J. Phys. Chem. B 123 7214 2019
A fragmented, permutationally invariant polynomial approach for potential energy surfaces of large molecules: Application to N-methyl acetamide C. Qu and J. M. Bowman J. Chem. Phys 150 141101 2019
Using Gradients in Permutationally Invariant Polynomial Potential fitting: A Demonstration for CH4 Using as Few as 100 Configurations A. Nandi, C. Qu and J. M. Bowman J. Chem. Theory Comput. 15 2826 2019
Classical, Thermostatted Ring Polymer, and Quantum VSCF/VCI Calculations of IR Spectra of H7O3+ and H9O4+ (Eigen) and Comparison With Experimen Q. Yu and J. M. Bowman J. Phys. Chem. A 123 1399 2019
Assessing the Importance of the H2-H2O-H2O Three-Body Interaction on the Vibrational Frequency Shift of H2 in the sII Clathrate Hydrate and Comparison with Experiment Qu, Chen
Bowman, Joel M.
J. Phys. Chem. A 123 329 2019
Diffusion Monte Carlo Calculations of Zero-Point Energies of Methanol and Deuterated Methanol A. Nandi, C. Qu and J. M. Bowman J. Comput. Chem. 40 328 2019
Quantum approaches to vibrational dynamics and spectroscopy: Is ease of interpretation sacrificed as rigor increases? Q. Chen and J. M. Bowman Phys. Chem. Chem. Phys.  21 3397 2019