| Beyond Badger’s rule: The origins and generality of the structure–spectra relationship of aqueous hydrogen bonds MA Boyer, O Marsalek, JP Heindel, TE Markland, AB McCoy, ... The Journal of Physical Chemistry Letters 10 (5), 918-924, 2019 | 56 | 2019 |
| Atlas of putative minima and low-lying energy networks of water clusters n= 3–25 A Rakshit, P Bandyopadhyay, JP Heindel, SS Xantheas The Journal of chemical physics 151 (21), 2019 | 52 | 2019 |
| 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 … JP Heindel, Q Yu, JM Bowman, SS Xantheas Journal of chemical theory and computation 14 (9), 4553-4566, 2018 | 47 | 2018 |
| The many-body expansion for aqueous systems revisited: I. Water–water interactions JP Heindel, SS Xantheas Journal of Chemical Theory and Computation 16 (11), 6843-6855, 2020 | 34 | 2020 |
| Spontaneous formation of hydrogen peroxide in water microdroplets JP Heindel, H Hao, RA LaCour, T Head-Gordon The journal of physical chemistry letters 13 (43), 10035-10041, 2022 | 31 | 2022 |
| The many-body expansion for aqueous systems revisited: II. Alkali metal and halide ion–water interactions JP Heindel, SS Xantheas Journal of chemical theory and computation 17 (4), 2200-2216, 2021 | 26 | 2021 |
| A look inside the black box: Using graph-theoretical descriptors to interpret a Continuous-Filter Convolutional Neural Network (CF-CNN) trained on the global and local minimum … JA Bilbrey, JP Heindel, M Schram, P Bandyopadhyay, SS Xantheas, ... The Journal of Chemical Physics 153 (2), 2020 | 24 | 2020 |
| Guest–Host Interactions in Clathrate Hydrates: Benchmark MP2 and CCSD(T)/CBS Binding Energies of CH4, CO2, and H2S in (H2O)20 Cages JP Heindel, KM Herman, E Aprà, SS Xantheas The Journal of Physical Chemistry Letters 12 (31), 7574-7582, 2021 | 20 | 2021 |
| Mapping the temperature-dependent and network site-specific onset of spectral diffusion at the surface of a water cluster cage N Yang, SC Edington, TH Choi, EV Henderson, JP Heindel, SS Xantheas, ... Proceedings of the National Academy of Sciences 117 (42), 26047-26052, 2020 | 19 | 2020 |
| The many-body expansion for aqueous systems revisited: III. Hofmeister ion–water interactions KM Herman, JP Heindel, SS Xantheas Physical Chemistry Chemical Physics 23 (19), 11196-11210, 2021 | 16 | 2021 |
| Molecular dynamics driven by the many-body expansion (MBE-MD) JP Heindel, SS Xantheas Journal of Chemical Theory and Computation 17 (12), 7341-7352, 2021 | 10 | 2021 |
| Origin of many-body vibrational frequency shifts in water clusters JP Heindel, ES Knodel, DP Schofield The Journal of Physical Chemistry A 122 (33), 6724-6735, 2018 | 8 | 2018 |
| Isotope Effects in the Zundel–Eigen Isomerization of H+(H2O)6 JM Finney, TH Choi, RM Huchmala, JP Heindel, SS Xantheas, KD Jordan, ... The Journal of Physical Chemistry Letters 14 (20), 4666-4672, 2023 | 5 | 2023 |
| Many-body effects in aqueous systems: Synergies between interaction analysis techniques and force field development JP Heindel, KM Herman, SS Xantheas Annual Review of Physical Chemistry 74, 337-360, 2023 | 4 | 2023 |
| Using machine learning to go beyond potential energy surface benchmarking for chemical reactivity X Guan, JP Heindel, T Ko, C Yang, T Head-Gordon Nature Computational Science 3 (11), 965-974, 2023 | 2 | 2023 |
| Using diffusion maps to analyze reaction dynamics for a hydrogen combustion benchmark dataset T Ko, JP Heindel, X Guan, T Head-Gordon, DB Williams-Young, C Yang Journal of Chemical Theory and Computation 19 (17), 5872-5885, 2023 | 2 | 2023 |
| Hydrogen bond arrangements in (H2O) 20, 24, 28 clathrate hydrate cages: Optimization and many-body analysis JP Heindel, MV Kirov, SS Xantheas The Journal of Chemical Physics 157 (9), 2022 | 2 | 2022 |
| HydroNet: Benchmark tasks for preserving intermolecular interactions and structural motifs in predictive and generative models for molecular data S Choudhury, JA Bilbrey, L Ward, SS Xantheas, I Foster, JP Heindel, ... arXiv preprint arXiv:2012.00131, 2020 | 2 | 2020 |
| Intra-cluster Charge Migration upon Hydration of Protonated Formic Acid Revealed by Anharmonic Analysis of Cold Ion Vibrational Spectra T Khuu, T Schleif, A Mohamed, S Mitra, MA Johnson, J Valdiviezo, ... The Journal of Physical Chemistry A 127 (36), 7501-7509, 2023 | 1 | 2023 |
| M-Chem: a modular software package for molecular simulation that spans scientific domains J Witek, JP Heindel, X Guan, I Leven, H Hao, P Naullage, A LaCour, ... Molecular physics 121 (9-10), e2129500, 2023 | 1 | 2023 |
Sotiris S. XantheasLaboratory Fellow, PNNL / Chemistry, University of Washington確認したメール アドレス: pnnl.gov
