| Water Interactions with Nanoporous Silica: Comparison of ReaxFF and ab Initio based Molecular Dynamics Simulations JM Rimsza, J Yeon, ACT Van Duin, J Du The Journal of Physical Chemistry C 120 (43), 24803-24816, 2016 | 111 | 2016 |
| Development of a ReaxFF Reactive Force Field for NaSiOx/Water Systems and Its Application to Sodium and Proton Self-Diffusion SH Hahn, J Rimsza, L Criscenti, W Sun, L Deng, J Du, T Liang, SB Sinnott, ... The Journal of Physical Chemistry C 122 (34), 19613-19624, 2018 | 81 | 2018 |
| Adsorption complexes of copper and copper oxide in the deep eutectic solvent 2: 1 urea–choline chloride JM Rimsza, LR Corrales Computational and Theoretical Chemistry 987, 57-61, 2012 | 70 | 2012 |
| NOx Adsorption and Optical Detection in Rare Earth Metal–Organic Frameworks DF Sava Gallis, DJ Vogel, GA Vincent, JM Rimsza, TM Nenoff ACS applied materials & interfaces 11 (46), 43270-43277, 2019 | 65 | 2019 |
| Atomistic computer simulations of water interactions and dissolution of inorganic glasses J Du, JM Rimsza npj Materials Degradation 1 (1), 16, 2017 | 64 | 2017 |
| Interaction of NaOH solutions with silica surfaces JM Rimsza, RE Jones, LJ Criscenti Journal of colloid and interface science 516, 128-137, 2018 | 56 | 2018 |
| Interfacial structure and evolution of the water–silica gel system by reactive force-field-based molecular dynamics simulations JM Rimsza, J Du The Journal of Physical Chemistry C 121 (21), 11534-11543, 2017 | 56 | 2017 |
| Surface structure and stability of partially hydroxylated silica surfaces JM Rimsza, RE Jones, LJ Criscenti Langmuir 33 (15), 3882-3891, 2017 | 54 | 2017 |
| Structural and mechanical properties of nanoporous silica JM Rimsza, J Du Journal of the American Ceramic Society 97 (3), 772-781, 2014 | 46 | 2014 |
| Crack propagation in silica from reactive classical molecular dynamics simulations JM Rimsza, RE Jones, LJ Criscenti Journal of the American Ceramic Society 101 (4), 1488-1499, 2018 | 45 | 2018 |
| Magnetic Tunability in RE-DOBDC MOFs via NOx Acid Gas Adsorption SE Henkelis, DL Huber, DJ Vogel, JM Rimsza, TM Nenoff ACS applied materials & interfaces 12 (17), 19504-19510, 2020 | 39 | 2020 |
| Nanoporous silica gel structures and evolution from reactive force field-based molecular dynamics simulations JM Rimsza, J Du npj Materials degradation 2 (1), 18, 2018 | 38 | 2018 |
| Ab initio Molecular Dynamics Simulations of the Hydroxylation of Nanoporous Silica JM Rimsza, J Du Journal of the American Ceramic Society 98 (12), 3748-3757, 2015 | 38 | 2015 |
| Chemical effects on subcritical fracture in silica from molecular dynamics simulations JM Rimsza, RE Jones, LJ Criscenti Journal of Geophysical Research: Solid Earth 123 (11), 9341-9354, 2018 | 32 | 2018 |
| Molecular dynamics simulations of nanoporous organosilicate glasses using Reactive Force Field (ReaxFF) JM Rimsza, L Deng, J Du Journal of Non-Crystalline Solids 431, 103-111, 2016 | 31 | 2016 |
| Predictive acid gas adsorption in rare earth DOBDC metal–organic frameworks via complementary cluster and periodic structure models DJ Vogel, ZR Lee, CA Hanson, SE Henkelis, CM Smith, TM Nenoff, ... The Journal of Physical Chemistry C 124 (49), 26801-26813, 2020 | 27 | 2020 |
| Structure and electronic properties of rare earth DOBDC metal–organic-frameworks DJ Vogel, DFS Gallis, TM Nenoff, JM Rimsza Physical Chemistry Chemical Physics 21 (41), 23085-23093, 2019 | 27 | 2019 |
| Tuned hydrogen bonding in rare-earth metal–organic frameworks for design of optical and electronic properties: an exemplar study of Y–2, 5-dihydroxyterephthalic acid DJ Vogel, TM Nenoff, JM Rimsza ACS applied materials & interfaces 12 (4), 4531-4539, 2020 | 26 | 2020 |
| Pushing the limits of sensitivity and resolution for natural abundance 43 Ca NMR using ultra-high magnetic field (35.2 T) C Bonhomme, X Wang, I Hung, Z Gan, C Gervais, C Sassoye, J Rimsza, ... Chemical communications 54 (69), 9591-9594, 2018 | 26 | 2018 |
| Prediction of Reactive Nitrous Acid Formation in Rare‐Earth MOFs via ab initio Molecular Dynamics DJ Vogel, JM Rimsza, TM Nenoff Angewandte Chemie International Edition 60 (20), 11514-11522, 2021 | 23 | 2021 |
Tina M NenoffLab Fellow, Sandia National LaboratoriesVerified email at sandia.gov
