Publications 2022

TitleAuthorsJournal or BookVol.PageYear
MULTIMODE, The n-Mode Representation of the Potential and Illustrations to IR Spectra of Glycine and Two Protonated Water ClustersQi Yu, Chen Qu, Paul L Houston, Riccardo Conte, Apurba Nandi, Joel M BowmanVibrational Dynamics of Molecules2962022
A Machine Learning Approach for Rate Constants III: Application to the Cl(P) + CH4 –> CH3 + HCl ReactionPL Houston, A Nandi, JM BowmanJ. Phys. pressxxxx2022
A -Machine Learning Approach for Force Fields, Illustrated by a CCSD(T) 4-body Correction to the MB-pol Water PotentialC Qu, Q Yu, R Conte, PL Houston, A Nandi, JM BowmanDigital Discoveryin pressxxxx2022
Quantum calculations on a CCSD (T) machine-learned PES reveal the leaky nature of gas-phase trans and gauche ethanol conformersA Nandi, R Conte, C Qu, PL Houston, Q Yu, JM BowmanJ. Comp. Theo. pressxxxx2022
The MD17 Datasets from the Perspective of Datasets for Gas-Phase“Small” Molecule PotentialsJM Bowman, C Qu, R Conte, A Nandi, PL Houston, Q YuJ. Chem. Phys.1562409012022
q-AQUA: a many-body CCSD(T) water potential, including 4-body interactions, demonstrates the quantum nature of water from clusters to the liquid phase.Q. Yu, C. Qu, P. L. Houston, R. Conte, A. Nandi, J. M. BowmanJ. Phys. Chem. Letts.1350682022
Permutationally invariant polynomial regression for energies and gradients, using reverse differentiation, achieves orders of magnitude speed-up with high precision compared to other machine learning methodsP. L. Houston, C. Qu, A. Nandi, R. Conte, Q. Yu, J. M. Bowman,J. Chem. Phys.1560441202022
Electronic relaxation and dissociation dynamics in formaldehyde: pump wavelength dependenceT. Endo, S. P. Neville, P. Lassonde, C. Qu, H. Fujise, M. Fushitani, A. Hishikawa, P. L. Houston, J. M. Bowman, F. Legare, M. S. Schuurman and H. IbrahimPhys. Chem. Chem. Phys.2417792022