| 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 | 105 | 2022 |
| 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 | 97 | 2019 |
| Water structure and electric fields at the interface of oil droplets L Shi, RA LaCour, N Qian, JP Heindel, X Lang, R Zhao, T Head-Gordon, ... Nature 640 (8057), 87-93, 2025 | 91 | 2025 |
| 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 | 78 | 2019 |
| The role of interfaces and charge for chemical reactivity in microdroplets RA LaCour, JP Heindel, R Zhao, T Head-Gordon Journal of the American Chemical Society 147 (8), 6299-6317, 2025 | 76 | 2025 |
| 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 | 67 | 2020 |
| The role of charge in microdroplet redox chemistry JP Heindel, RA LaCour, T Head-Gordon Nature communications 15 (1), 3670, 2024 | 66 | 2024 |
| 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 | 63 | 2018 |
| 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 | 49 | 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 | 33 | 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 | 32 | 2021 |
| 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 | 29 | 2023 |
| 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 | 26 | 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 | 23 | 2020 |
| 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 (1), 337-360, 2023 | 22 | 2023 |
| 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 | 21 | 2021 |
| 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 | 18 | 2022 |
| 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 | 16 | 2023 |
| Predicting the Raman spectra of liquid water with a monomer-field model RA LaCour, JP Heindel, T Head-Gordon The Journal of Physical Chemistry Letters 14 (51), 11742-11749, 2023 | 13 | 2023 |
| Descriptors of water aggregation GD Santis, KM Herman, JP Heindel, SS Xantheas The Journal of Chemical Physics 160 (5), 2024 | 12 | 2024 |
Sotiris S. XantheasLaboratory Fellow, PNNL / Chemistry, University of WashingtonVerified email at pnnl.gov
