| 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 | 22 | 2021 |
| 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 |
| An extensive assessment of the performance of pairwise and many-body interaction potentials in reproducing ab initio benchmark binding energies for water clusters n= 2–25 KM Herman, SS Xantheas Physical Chemistry Chemical Physics 25 (10), 7120-7143, 2023 | 9 | 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 | 5 | 2023 |
| A critical comparison of CH⋯ π versus π⋯ π interactions in the benzene dimer: obtaining benchmarks at the CCSD (T) level and assessing the accuracy of lower scaling methods KM Herman, E Aprà, SS Xantheas Physical Chemistry Chemical Physics 25 (6), 4824-4838, 2023 | 3 | 2023 |
| A classical model for three-body interactions in aqueous ionic systems KM Herman, AJ Stone, SS Xantheas The Journal of Chemical Physics 157 (2), 2022 | 3 | 2022 |
| A formulation of the many-body expansion (MBE) for periodic systems: Application to several ice phases KM Herman, SS Xantheas The Journal of Physical Chemistry Letters 14 (4), 989-999, 2023 | 2 | 2023 |
| Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units H Helal, J Firoz, JA Bilbrey, H Sprueill, KM Herman, MM Krell, T Murray, ... Journal of Chemical Information and Modeling, 2024 | 1 | 2024 |
| Accurate Calculation of Many-Body Energies in Water Clusters Using a Classical Geometry-Dependent Induction Model KM Herman, AJ Stone, SS Xantheas J. Chem. Theory Comput. 19 (19), 6805–6815, 2023 | 1 | 2023 |
| Reducing Down (stream) time: Pretraining Molecular GNNs using Heterogeneous AI Accelerators JA Bilbrey, KM Herman, H Sprueill, SS Xantheas, P Das, ML Roldan, ... arXiv preprint arXiv:2211.04598, 2022 | 1 | 2022 |
| Descriptors of water aggregation GD Santis, KM Herman, JP Heindel, SS Xantheas The Journal of Chemical Physics 160 (5), 2024 | | 2024 |
Sotiris S. XantheasLaboratory Fellow, PNNL / Chemistry, University of WashingtonE-mail megerősítve itt: pnnl.gov
