| Computational Fluid Dynamics Studies of a Flow Reactor: Free Energies of Clusters of Sulfuric Acid with NH3 or Dimethyl Amine DR Hanson, I Bier, B Panta, CN Jen, PH McMurry The Journal of Physical Chemistry A 121 (20), 3976-3990, 2017 | 24 | 2017 |
| Genarris 2.0: A random structure generator for molecular crystals R Tom, T Rose, I Bier, H O’Brien, Á Vázquez-Mayagoitia, N Marom Computer Physics Communications 250, 107170, 2020 | 21 | 2020 |
| Ogre: A python package for molecular crystal surface generation with applications to surface energy and crystal habit prediction S Yang, I Bier, W Wen, J Zhan, S Moayedpour, N Marom The Journal of Chemical Physics 152 (24), 2020 | 20 | 2020 |
| Crystal structure prediction of energetic materials and a twisted arene with Genarris and GAtor I Bier, D O'Connor, YT Hsieh, W Wen, A Hiszpanski, TYJ Han, N Marom CrystEngComm, 2021 | 17 | 2021 |
| Machine Learned Model for Solid Form Volume Estimation Based on Packing-Accessible Surface and Molecular Topological Fragments I Bier, N Marom The Journal of Physical Chemistry A 124 (49), 10330-10345, 2020 | 9 | 2020 |
| Performance of dispersion-inclusive density functional theory methods for energetic materials D O’Connor, I Bier, YT Hsieh, N Marom Journal of Chemical Theory and Computation 18 (7), 4456-4471, 2022 | 8 | 2022 |
| Inverse Design of Tetracene Polymorphs with Enhanced Singlet Fission Performance by Property-Based Genetic Algorithm Optimization R Tom, S Gao, Y Yang, K Zhao, I Bier, EA Buchanan, A Zaykov, Z Havlas, ... Chemistry of Materials 35 (3), 1373-1386, 2023 | 7 | 2023 |
| Predicting Electrolyte Conductivity Directly from Molecular-Level Interactions Y Zhang, I Bier, V Viswanathan ACS Energy Letters 7 (11), 4061-4070, 2022 | 4 | 2022 |
| Structure Prediction of Epitaxial Organic Interfaces with Ogre, Demonstrated for Tetracyanoquinodimethane (TCNQ) on Tetrathiafulvalene (TTF) S Moayedpour, I Bier, W Wen, D Dardzinski, O Isayev, N Marom The Journal of Physical Chemistry C 127 (21), 10398-10410, 2023 | 2 | 2023 |
| Modeling mayfly nymph length distribution and population dynamics across a gradient of stream temperatures and stream types J Anthony, J Baccam, I Bier, E Gregg, L Halverson, R Mulcahy, E Okanla, ... | 1 | 2018 |
| A Robust Crystal Structure Prediction Method to Support Small Molecule Drug Development with Large Scale Validation and Prospective Studies D Zhou, M Bier, B Santra, L Jacobson, C Wu, P Skrdla, P Devine, H Yu, ... | | 2024 |
| Ab Initio Crystal Structure Prediction of the Energetic Materials LLM-105, RDX, and HMX D O’Connor, I Bier, R Tom, AM Hiszpanski, BA Steele, N Marom Crystal Growth & Design 23 (9), 6275-6289, 2023 | | 2023 |
| Beyond Zeroth Order Molecular Crystal Structure Prediction: Crystal Habit Prediction, Property Optimization, and Temperature Effects IE Bier Carnegie Mellon University, 2022 | | 2022 |
