| Defect and linker effects on the binding of organophosphorous compounds in UiO-66 and rare-earth MOFs JA Harvey, JA Greathouse, DF Sava Gallis The Journal of Physical Chemistry C 122 (47), 26889-26896, 2018 | 46 | 2018 |
| Efficient MOF-based degradation of organophosphorus compounds in non-aqueous environments DFS Gallis, JA Harvey, CJ Pearce, MG Hall, JB DeCoste, MK Kinnan, ... Journal of Materials Chemistry A 6 (7), 3038-3045, 2018 | 45 | 2018 |
| Machine learning prediction of self-diffusion in Lennard-Jones fluids JP Allers, JA Harvey, FH Garzon, TM Alam The Journal of Chemical Physics 153 (3), 2020 | 42 | 2020 |
| Interfacial reactions of Cu (ii) adsorption and hydrolysis driven by nano-scale confinement AW Knight, P Ilani-Kashkouli, JA Harvey, JA Greathouse, TA Ho, ... Environmental Science: Nano 7 (1), 68-80, 2020 | 33 | 2020 |
| Spectroscopically resolved binding sites for the adsorption of sarin gas in a metal–organic framework: Insights beyond Lewis acidity JA Harvey, ML McEntee, SJ Garibay, EM Durke, JB DeCoste, ... The Journal of Physical Chemistry Letters 10 (17), 5142-5147, 2019 | 29 | 2019 |
| Impact of intrinsic framework flexibility for selective adsorption of sarin in non-aqueous solvents using metal–organic frameworks J Park, M Agrawal, DFS Gallis, JA Harvey, JA Greathouse, DS Sholl Physical Chemistry Chemical Physics 22 (11), 6441-6448, 2020 | 26 | 2020 |
| Symbolic regression development of empirical equations for diffusion in Lennard-Jones fluids TM Alam, JP Allers, CJ Leverant, JA Harvey The Journal of Chemical Physics 157 (1), 2022 | 16 | 2022 |
| Enhanced anhydrous proton conduction in binary mixtures of 1 H-imidazole–1 H-1, 2, 3-triazole based compounds D Basak, C Versek, JA Harvey, S Christensen, J Hillen, SM Auerbach, ... Journal of Materials Chemistry 22 (38), 20410-20417, 2012 | 16 | 2012 |
| Machine learning-based upscaling of finite-size molecular dynamics diffusion simulations for binary fluids CJ Leverant, JA Harvey, TM Alam The Journal of Physical Chemistry Letters 11 (24), 10375-10381, 2020 | 15 | 2020 |
| Machine learning self-diffusion prediction for Lennard-Jones fluids in pores CJ Leverant, JA Harvey, TM Alam, JA Greathouse The Journal of Physical Chemistry C 125 (46), 25898-25906, 2021 | 14 | 2021 |
| Molecular simulations of hydrogen bond cluster size and reorientation dynamics in liquid and glassy azole systems Q Sun, JA Harvey, KV Greco, SM Auerbach The Journal of Physical Chemistry B 120 (39), 10411-10419, 2016 | 14 | 2016 |
| Simulating hydrogen-bond structure and dynamics in glassy solids composed of imidazole oligomers JA Harvey, SM Auerbach The Journal of Physical Chemistry B 118 (27), 7609-7617, 2014 | 14 | 2014 |
| Dramatic Enhancement of Rare-Earth Metal–Organic Framework Stability Via Metal Cluster Fluorination MS Christian, KJ Fritzsching, JA Harvey, DF Sava Gallis, TM Nenoff, ... JACS Au 2 (8), 1889-1898, 2022 | 13 | 2022 |
| Effects of nanoconfinement and surface charge on iron adsorption on mesoporous silica JA Greathouse, TJ Duncan, AG Ilgen, JA Harvey, LJ Criscenti, AW Knight Environmental Science: Nano 8 (7), 1992-2005, 2021 | 13 | 2021 |
| Simulating hydrogen-bond clustering and phase behaviour of imidazole oligomers JA Harvey, D Basak, D Venkataraman, SM Auerbach Molecular Physics 110 (9-10), 957-966, 2012 | 13 | 2012 |
| Insights into the solvent-assisted degradation of organophosphorus compounds by a Zr-based metal–organic framework JA Harvey, CJ Pearce, MG Hall, EJ Bruni, JB DeCoste, DFS Gallis Dalton Transactions 48 (43), 16153-16157, 2019 | 12 | 2019 |
| Distinguishing between bulk and edge hydroxyl vibrational properties of 2: 1 phyllosilicates via deuteration JA Harvey, CT Johnston, LJ Criscenti, JA Greathouse Chemical Communications 55 (24), 3453-3456, 2019 | 12 | 2019 |
| Thermodynamic driving forces for dye molecule position and orientation in nanoconfined solvents JA Harvey, WH Thompson The Journal of Physical Chemistry B 119 (29), 9150-9159, 2015 | 10 | 2015 |
| Solute location in a nanoconfined liquid depends on charge distribution JA Harvey, WH Thompson The Journal of Chemical Physics 143 (4), 2015 | 4 | 2015 |
| Machine Learning Predictions of Simulated Self-Diffusion Coefficients for Bulk and Confined Pure Liquids CJ Leverant, JA Greathouse, JA Harvey, TM Alam Journal of Chemical Theory and Computation 19 (11), 3054-3062, 2023 | 3 | 2023 |
Jeffery A. GreathouseVerified email at sandia.gov
