| Permutationally Invariant Potential Energy Surfaces C Qu, Q Yu, JM Bowman Annual review of physical chemistry, 2018 | 183 | 2018 |
| Two-Dimensional Morphology Enhances Light-Driven H2 Generation Efficiency in CdS Nanoplatelet-Pt Heterostructures Q Li, F Zhao, C Qu, Q Shang, Z Xu, L Yu, JR McBride, T Lian Journal of the American Chemical Society 140 (37), 11726-11734, 2018 | 116 | 2018 |
| Δ-machine learning for potential energy surfaces: A PIP approach to bring a DFT-based PES to CCSD (T) level of theory A Nandi, C Qu, PL Houston, R Conte, JM Bowman The Journal of Chemical Physics 154 (5), 2021 | 105 | 2021 |
| Assessing Gaussian process regression and permutationally invariant polynomial approaches to represent high-dimensional potential energy surfaces C Qu, Q Yu, BL Van Hoozen Jr, JM Bowman, RA Vargas-Hernández Journal of Chemical Theory and Computation 14 (7), 3381-3396, 2018 | 95 | 2018 |
| An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in … C Qu, JM Bowman Physical Chemistry Chemical Physics 18 (36), 24835-24840, 2016 | 82 | 2016 |
| Capturing roaming molecular fragments in real time T Endo, SP Neville, V Wanie, S Beaulieu, C Qu, J Deschamps, ... Science 370 (6520), 1072-1077, 2020 | 79 | 2020 |
| Permutationally invariant fitting of many-body, non-covalent interactions with application to three-body methane–water–water R Conte, C Qu, JM Bowman Journal of Chemical Theory and Computation 11 (4), 1631-1638, 2015 | 73 | 2015 |
| “Plug and play” full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH4-H2O C Qu, R Conte, PL Houston, JM Bowman Physical Chemistry Chemical Physics 17 (12), 8172-8181, 2015 | 66 | 2015 |
| q-AQUA: A many-body CCSD (T) water potential, including four-body interactions, demonstrates the quantum nature of water from clusters to the liquid phase Q Yu, C Qu, PL Houston, R Conte, A Nandi, JM Bowman The Journal of Physical Chemistry Letters 13 (22), 5068-5074, 2022 | 48 | 2022 |
| Breaking the coupled cluster barrier for machine-learned potentials of large molecules: The case of 15-atom acetylacetone C Qu, PL Houston, R Conte, A Nandi, JM Bowman The Journal of Physical Chemistry Letters 12 (20), 4902-4909, 2021 | 47 | 2021 |
| Using Gradients in Permutationally Invariant Polynomial Potential Fitting: A Demonstration for CH4 Using as Few as 100 Configurations A Nandi, C Qu, JM Bowman Journal of Chemical Theory and Computation 15 (5), 2826-2835, 2019 | 47 | 2019 |
| Full-dimensional, high-level ab initio potential energy surfaces for H2(H2O) and H2(H2O) 2 with application to hydrogen clathrate hydrates Z Homayoon, R Conte, C Qu, JM Bowman The Journal of chemical physics 143 (8), 084302, 2015 | 44 | 2015 |
| Quantum approaches to vibrational dynamics and spectroscopy: is ease of interpretation sacrificed as rigor increases? C Qu, JM Bowman Physical Chemistry Chemical Physics 21 (7), 3397-3413, 2019 | 43 | 2019 |
| A fragmented, permutationally invariant polynomial approach for potential energy surfaces of large molecules: Application to N-methyl acetamide C Qu, JM Bowman The Journal of Chemical Physics 150 (14), 2019 | 42 | 2019 |
| Deconstructing Prominent Bands in the Terahertz Spectra of H7O3+ and H9O4+: Intermolecular Modes in Eigen Clusters TK Esser, H Knorke, KR Asmis, W Schöllkopf, Q Yu, C Qu, JM Bowman, ... The Journal of Physical Chemistry Letters 9 (4), 798-803, 2018 | 42 | 2018 |
| Efficient generation of permutationally invariant potential energy surfaces for large molecules R Conte, C Qu, PL Houston, JM Bowman Journal of Chemical Theory and Computation 16 (5), 3264-3272, 2020 | 38 | 2020 |
| Revisiting Adiabatic Switching for Initial Conditions in Quasi-Classical Trajectory Calculations: Application to CH4 C Qu, JM Bowman The Journal of Physical Chemistry A 120 (27), 4988-4993, 2016 | 36 | 2016 |
| Full and fragmented permutationally invariant polynomial potential energy surfaces for trans and cis N-methyl acetamide and isomerization saddle points A Nandi, C Qu, JM Bowman The Journal of Chemical Physics 151 (8), 2019 | 35 | 2019 |
| Full-dimensional, ab initio potential energy surface for glycine with characterization of stationary points and zero-point energy calculations by means of diffusion Monte Carlo … R Conte, PL Houston, C Qu, J Li, JM Bowman The Journal of Chemical Physics 153 (24), 2020 | 33 | 2020 |
| Permutationally invariant polynomial regression for energies and gradients, using reverse differentiation, achieves orders of magnitude speed-up with high precision compared to … PL Houston, C Qu, A Nandi, R Conte, Q Yu, JM Bowman The Journal of Chemical Physics 156 (4), 2022 | 32 | 2022 |
Joel BowmanProfessor of Chemistry, Emory UniversityVerified email at emory.edu
