| Capturing entropic contributions to temperature-mediated polymorphic transformations through molecular modeling EC Dybeck, NS Abraham, NP Schieber, MR Shirts Crystal Growth & Design 17 (4), 1775-1787, 2017 | 55 | 2017 |
| Implications of the conformationally flexible, macrocyclic structure of the first-generation, direct-acting anti-viral paritaprevir on its solid form complexity and chameleonic … AY Sheikh, A Mattei, R Miglani Bhardwaj, RS Hong, NS Abraham, ... Journal of the American Chemical Society 143 (42), 17479-17491, 2021 | 37 | 2021 |
| Protective polymer coatings for high-throughput, high-purity cellular isolation G Romero, JJ Lilly, NS Abraham, HY Shin, V Balasubramaniam, T Izumi, ... ACS Applied Materials & Interfaces 7 (32), 17598-17602, 2015 | 30 | 2015 |
| Adding anisotropy to the standard quasi-harmonic approximation still fails in several ways to capture organic crystal thermodynamics NS Abraham, MR Shirts Crystal Growth & Design 19 (12), 6911-6924, 2019 | 23 | 2019 |
| Thermal gradient approach for the quasi-harmonic approximation and its application to improved treatment of anisotropic expansion NS Abraham, MR Shirts Journal of Chemical Theory and Computation 14 (11), 5904-5919, 2018 | 20 | 2018 |
| Efficient crystal structure prediction for structurally related molecules with accurate and transferable tailor-made force fields A Mattei, RS Hong, H Dietrich, D Firaha, J Helfferich, YM Liu, K Sasikumar, ... Journal of Chemical Theory and Computation 18 (9), 5725-5738, 2022 | 18 | 2022 |
| Statistical mechanical approximations to more efficiently determine polymorph free energy differences for small organic molecules NS Abraham, MR Shirts Journal of Chemical Theory and Computation 16 (10), 6503-6512, 2020 | 13 | 2020 |
| The seventh blind test of crystal structure prediction: structure generation methods LM Hunnisett, J Nyman, N Francia, NS Abraham, CS Adjiman, ... Structural Science 80 (6), 2024 | 5 | 2024 |
| The seventh blind test of crystal structure prediction: structure ranking methods LM Hunnisett, N Francia, J Nyman, NS Abraham, S Aitipamula, T Alkhidir, ... Structural Science 80 (6), 2024 | 4 | 2024 |
| Free energy perturbation approach for accurate crystalline aqueous solubility predictions RS Hong, AV Rojas, RM Bhardwaj, L Wang, A Mattei, NS Abraham, ... Journal of Medicinal Chemistry 66 (23), 15883-15893, 2023 | 4 | 2023 |
| First Principles and Cheminformatics Based in-Silico Tools for Physical Property Prediction Towards Informed Process Development S Maheshwari, PS Bulutoglu, E Murphy, K Sinha, A Korde, M Boukerche, ... 2022 AIChE Annual Meeting, 2022 | | 2022 |
| A Novel Physics-based Ensemble Modeling Approach that Utilizes Crystal Packing to Predict Aqueous Thermodynamic Solubility RM Bhardwaj, RS Hong, N Abraham, A Mattei, AY Sheikh Acta Crystallographica Section A: Foundations and Advances 77, C208-C208, 2021 | | 2021 |
| Bridging the Gap between Static Lattice Energy and Full Free Energy Differences of Organic Crystal Polymorphs When Predicting Crystal Energy Landscape N Abraham, M Shirts 2020 Virtual AIChE Annual Meeting, 2020 | | 2020 |
| Disorder and Entropy in Molecular Crystals M Shirts, N Abraham, E Dybeck, M Hock 2020 Virtual AIChE Annual Meeting, 2020 | | 2020 |
| Probing the force field sensitivity of entropy and enthalpy differences in organic polymorphs using classical potentials NS Abraham, MT Hock, MR Shirts arXiv preprint arXiv:2010.10225, 2020 | | 2020 |
| Understanding Statistical Mechanics Approximations in Organic Crystal Thermodynamics N Abraham University of Colorado at Boulder, 2020 | | 2020 |
| Building Computational Tools to Help Guide Experimentalists in the Discovery of New Solid Phases of Organic Materials N Abraham, M Shirts 2019 AIChE Annual Meeting, 2019 | | 2019 |
| Probing the Sensitivity of Point Charge Potentials in an Attempt to Improve Their Ability to Rank the Stability of Pharmaceutical Polymorphs N Abraham, M Shirts 2019 AIChE Annual Meeting, 2019 | | 2019 |
| Understanding the Effect of Changing Complexities of Potential Energy Functions on the Entropic Contribution to Free Energy Differences of Organic Polymorphs N Abraham, M Shirts, E Dybeck, N Schieber 2018 AIChE Annual Meeting, 2018 | | 2018 |
| Challenging Statistical Mechanics Approximations in Organic Crystal Thermodynamics N Abraham, M Shirts, E Dybeck 2018 AIChE Annual Meeting, 2018 | | 2018 |
