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