| Title | Authors | Journal or Book | Vol. | Page | Year | |
| A CCSD(T) Based 4-Body Potential for Water | A. Nandi, C. Qu, P. L. Houston, R. Conte, Q. Yu and J. M. Bowman, | J. Phys. Chem. Lett. |
12 | 10318 | 2021 | |
| Diffusion Monte Carlo with fictitious masses finds holes in potential energy surfaces, | J. Li, C. Qu and J. M. Bowman, | Mol. Phys. |
119 | 1976421 | 2021 | |
| MULTIMODE Calculations of Vibrational Spectroscopy and 1d Interconformer Tunneling Dynamics in Glycine Using a Full-Dimensional Potential Energy Surface |
C. Qu, P. Houston, R. Conte, A. Nandi and J. M. Bowman | J. Phys. Chem. A |
125 | 5346 | 2021 | |
| Breaking the Coupled Cluster Barrier for Machine-Learned Potentials of Large Molecules: The Case of 15-Atom Acetylacetone | C. Qu, P. L. Houston, R. Conte, A. Nandi and J. M. Bowman | J. Phys. Chem. Lett. | 12 | 4902 | 2021 | |
| Breaking the CCSD(T) barrier for machine learned potentials of large molecules: demonstration for acetylacetone |
C. Qu, P. Houston, R. Conte, A. Nandi and J. M. Bowman | Chem. Phys. |
1 | 2021 | ||
| 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 | 23 | 7758 | 2021 | |
| Quasiclassical simulations based on cluster models reveal vibration-facilitated roaming in the isomerization of CO adsorbed on NaCl |
A. Nandi, P. Zhang, J. Chen, H. Guo and J. M. Bowman | Nat. Chem | 13 | 249 | 2021 | |
| Crossover from hydrogen to chemical bonding |
B. Dereka, Q. Yu, N. H. C. Lewis, W. B. Carpenter, J. M. Bowman and A. Tokmakoff |
Science |
371 | 160 | 2021 | |
|
Δ-machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD(T) level of theory |
A. Nandi, Q. Chen, P.L. Houston, R. Conte and J. M.Bowman | J. Chem. Phys. (EP) | 154 | 051102 | 2021 |