| Permutationally invariant potential energy surfaces C Qu, Q Yu, JM Bowman Annual review of physical chemistry 69, 151-175, 2018 | 183 | 2018 |
| Crossover from hydrogen to chemical bonding B Dereka, Q Yu, NHC Lewis, WB Carpenter, JM Bowman, A Tokmakoff Science 371 (6525), 160-164, 2021 | 159 | 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 |
| Structure, Anharmonic Vibrational Frequencies, and Intensities of NNHNN+ Q Yu, JM Bowman, RC Fortenberry, JS Mancini, TJ Lee, TD Crawford, ... The Journal of Physical Chemistry A 119 (47), 11623-11631, 2015 | 83 | 2015 |
| Communication: VSCF/VCI vibrational spectroscopy of H7 O 3+ and H9 O 4+ using high-level, many-body potential energy surface and dipole moment surfaces Q Yu, JM Bowman The Journal of Chemical Physics 146 (12), 2017 | 70 | 2017 |
| Development of nuclear basis sets for multicomponent quantum chemistry methods Q Yu, F Pavošević, S Hammes-Schiffer The Journal of Chemical Physics 152 (24), 2020 | 57 | 2020 |
| Disentangling the Complex Vibrational Spectrum of the Protonated Water Trimer, H+(H2O)3, with Two-Color IR-IR Photodissociation of the Bare Ion and … CH Duong, O Gorlova, N Yang, PJ Kelleher, MA Johnson, AB McCoy, ... The journal of physical chemistry letters 8 (16), 3782-3789, 2017 | 55 | 2017 |
| High-Level Quantum Calculations of the IR Spectra of the Eigen, Zundel, and Ring Isomers of H+(H2O)4 Find a Single Match to Experiment Q Yu, JM Bowman Journal of the American Chemical Society 139 (32), 10984-10987, 2017 | 54 | 2017 |
| Communication: Spectroscopic consequences of proton delocalization in OCHCO+ RC Fortenberry, Q Yu, JS Mancini, JM Bowman, TJ Lee, TD Crawford, ... The Journal of Chemical Physics 143 (7), 2015 | 51 | 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 |
| Benchmark electronic structure calculations for H3O+ (H2O) n, n= 0–5, clusters and tests of an existing 1, 2, 3-body potential energy surface with a new 4-body correction JP Heindel†, Q Yu†, JM Bowman, SS Xantheas Journal of chemical theory and computation 14 (9), 4553-4566, 2018 | 47 | 2018 |
| Classical, Thermostated Ring Polymer, and Quantum VSCF/VCI Calculations of IR Spectra of H7O3+ and H9O4+ (Eigen) and Comparison with Experiment Q Yu, JM Bowman The Journal of Physical Chemistry A 123 (7), 1399-1409, 2019 | 45 | 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 |
| Tag-Free and Isotopomer-Selective Vibrational Spectroscopy of the Cryogenically Cooled H9O4+ Cation with Two-Color, IR–IR Double-Resonance … CH Duong, N Yang, PJ Kelleher, MA Johnson, RJ DiRisio, AB McCoy, ... The Journal of Physical Chemistry A 122 (48), 9275-9284, 2018 | 37 | 2018 |
| Ab Initio Potential for H3O+ → H+ + H2O: A Step to a Many-Body Representation of the Hydrated Proton? Q Yu, JM Bowman Journal of Chemical Theory and Computation 12 (11), 5284-5292, 2016 | 36 | 2016 |
| 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 |
| Tracking Hydronium/Water Stretches in Magic H3O+(H2O)20 Clusters through High-level Quantum VSCF/VCI Calculations Q Yu, JM Bowman The Journal of Physical Chemistry A 124 (6), 1167-1175, 2020 | 30 | 2020 |
| δ-machine learned potential energy surfaces and force fields JM Bowman, C Qu, R Conte, A Nandi, PL Houston, Q Yu Journal of Chemical Theory and Computation 19 (1), 1-17, 2022 | 29 | 2022 |
| Decoding the 2D IR spectrum of the aqueous proton with high-level VSCF/VCI calculations WB Carpenter, Q Yu, JH Hack, B Dereka, JM Bowman, A Tokmakoff The Journal of Chemical Physics 153 (12), 2020 | 29 | 2020 |
| High-level VSCF/VCI calculations decode the vibrational spectrum of the aqueous proton Q Yu, WB Carpenter, NHC Lewis, A Tokmakoff, JM Bowman The Journal of Physical Chemistry B 123 (33), 7214-7224, 2019 | 29 | 2019 |
Joel BowmanProfessor of Chemistry, Emory UniversityVerified email at emory.edu
