Metal–organic frameworks for the removal of toxic industrial chemicals and chemical warfare agents NS Bobbitt, ML Mendonca, AJ Howarth, T Islamoglu, JT Hupp, OK Farha, ...
Chemical Society Reviews 46 (11), 3357-3385, 2017
849 2017 Inverse design of nanoporous crystalline reticular materials with deep generative models Z Yao, B Sánchez-Lengeling, NS Bobbitt, BJ Bucior, SGH Kumar, ...
Nature Machine Intelligence 3 (1), 76-86, 2021
347 2021 Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworks BJ Bucior, NS Bobbitt, T Islamoglu, S Goswami, A Gopalan, T Yildirim, ...
Molecular Systems Design & Engineering 4 (1), 162-174, 2019
258 2019 High-throughput screening of metal–organic frameworks for hydrogen storage at cryogenic temperature NS Bobbitt, J Chen, RQ Snurr
The Journal of Physical Chemistry C 120 (48), 27328-27341, 2016
186 2016 Data mining for materials: Computational experiments with Y Saad, D Gao, T Ngo, S Bobbitt, JR Chelikowsky, W Andreoni
Physical Review B—Condensed Matter and Materials Physics 85 (10), 104104, 2012
126 2012 Molecular modelling and machine learning for high-throughput screening of metal-organic frameworks for hydrogen storage NS Bobbitt, RQ Snurr
Molecular Simulation 45 (14-15), 1069-1081, 2019
107 2019 MOFX-DB: An online database of computational adsorption data for nanoporous materials NS Bobbitt, K Shi, BJ Bucior, H Chen, N Tracy-Amoroso, Z Li, Y Sun, ...
Journal of Chemical & Engineering Data 68 (2), 483-498, 2023
51 2023 Prediction of hydrogen adsorption in nanoporous materials from the energy distribution of adsorption sites A Gopalan, BJ Bucior, NS Bobbitt, RQ Snurr
Molecular Physics 117 (23-24), 3683-3694, 2019
29 2019 Tunable Crystallinity and Charge Transfer in Two‐Dimensional G‐Quadruplex Organic Frameworks YL Wu, NS Bobbitt, JL Logsdon, NE Powers‐Riggs, JN Nelson, X Liu, ...
Angewandte Chemie International Edition 57 (15), 3985-3989, 2018
27 2018 Structurally Driven Environmental Degradation of Friction in MoS2 Films JF Curry, T Ohta, FW DelRio, P Mantos, M R. Jones, T F. Babuska, ...
Tribology Letters 69 (3), 96, 2021
24 2021 Structure and activity of mixed VOx-CeO2 domains supported on alumina in cyclohexane oxidative dehydrogenation IA Samek, NS Bobbitt, RQ Snurr, PC Stair
Journal of Catalysis 384, 147-158, 2020
22 2020 Interactions of VOx 2 Domains on ALD-Derived Alumina-Supported Materials IA Samek, NS Bobbitt, RQ Snurr, PC Stair
The Journal of Physical Chemistry C 123 (13), 7988-7999, 2018
19 2018 High order forces and nonlocal operators in a Kohn–Sham Hamiltonian NS Bobbitt, G Schofield, C Lena, JR Chelikowsky
Physical Chemistry Chemical Physics 17 (47), 31542-31549, 2015
19 2015 Compositionally graded joints between magnetically dissimilar alloys achieved through directed energy deposition S Firdosy, N Ury, AB Kustas, JD Carroll, P Pathare, Z Casias, D Tung, ...
Scripta Materialia 202, 114005, 2021
15 2021 Topological effects on separation of alkane isomers in metal− organic frameworks NS Bobbitt, AS Rosen, RQ Snurr
Fluid Phase Equilibria 519, 112642, 2020
13 2020 A first-principles study of the electronic and structural properties of Sb and F doped SnO2 nanocrystals M Kim, N Marom, N Scott Bobbitt, JR Chelikowsky
The Journal of chemical physics 142 (4), 2015
13 2015 Ab Initio Screening of Metal Catecholates for Adsorption of Toxic Pnictogen Hydride GasesNS Bobbitt, RQ Snurr
Industrial & Engineering Chemistry Research 56 (48), 14324-14336, 2017
10 2017 Interactions of Water with Pristine and Defective MoS2 NS Bobbitt, M Chandross
Langmuir 38 (34), 10419-10429, 2022
9 2022 Additive manufacturing of high-strength multiphase nanostructures in the binary ni–nb system for the discovery of new types of superalloys MR Jones, FW DelRio, JW Pegues, P Lu, R Puckett, NS Bobbitt, TJ Hardin, ...
Journal of Materials Research 36 (16), 3167-3181, 2021
8 2021 Real space pseudopotential calculations for size trends in Ga-and Al-doped zinc oxide nanocrystals with wurtzite and zincblende structures NS Bobbitt, N Sai, N Marom, M Kim, JR Chelikowsky
The Journal of chemical physics 141 (9), 2014
8 2014 
Randall SnurrNorthwestern Universitynorthwestern.edu üzerinde doğrulanmış e-posta adresine sahip