1. I.E.Wachs, Number of Surface Sites and Turnover Frequencies for Oxide Catalysts, Journal of Catalysts 2022.10.1016/j.jcat.2021.12.032
  2. Didi Li, Fang Xu ,, Xuan Tang, Sheng Dai , Tiancheng Pu, Xianglin Liu, Pengfei Tian ,Fuzhen Xuan, Zhi Xu , Israel E. Wachs and Minghui Zhu, Induced activation of the commercial Cu/ZnO/Al2O3 catalyst for the steam reforming of methanol, Nature Catalysis, 20 Jan 2022, doi:10.1038/s41929-021-00729-4
  3. Mingyu Guo, Bar Mosevitzky Lis, Michael E. Ford, Israel E. Wachs; Effect of redox promoters (CeOx and CuOx) and surface sulfates on the selective catalytic reduction (SCR) of NO with NH3 by supported V2O5-WO3/TiO2 catalysts, Applied Catalysis B: Environmental 306 (2022) 121108 10.1016/j.apcatb.2022.121108
  4. David Sholl, Ryan P. Lively, "Exemplar Mixtures for Studying Complex Mixture Effects in Practical Chemical Separations" JACS Au, 2022, 10.1021/jacsau.1c00490

  1. J. Liu, N. He, Z. Zhang, J. Yang, X. Jiang, J. Su, M. Shu, R. Si, G. Xiong, H. Xie, G. Vile, Highly-Dispersed Zinc Species on Zeolites for the Continuous and Selective Dehydrogenation of Ethane with CO2 as A Soft Oxidant, ACS Catalysis, 11 (2021), 2819-2830.10.1021/acscatal.1c00126
  2. Fung, V., G. Hu, P. Ganesh and B. G. Sumpter (2021). "Machine learned features from density of states for accurate adsorption energy prediction." Nature Communications 12(1): 88.10.1038/s41467-020-20342-6
  3. Xiao Jiang, Lohit Sharma, Victor Fung, Sang Jae Park, Christopher W. Jones, Bobby G. Sumpter, Jonas Baltrusaitis, and Zili Wu (2021). “Oxidative Dehydrogenation of Propane to Propylene with Soft Oxidants via Heterogeneous Catalysis” ACS Catal., 11, 2182−2234.10.1021/acscatal.0c03999
  4. Chenkai Gu, Zhenzi Yu, Jing Liu, and David S. Sholl (2021). “Construction of an Anion-Pillared MOF Database and the Screening of MOFs Suitable for Xe/Kr Separation"" ACS Applied Materials & Interfaces 2021 13 (9), 11039-11049 10.1021/acsami.1c00152"
  5. Gernot Rother, Uma Tumuluri, Kuan Huang, William T. Heller, Sheng Dai, Jan-Michael Carrillo, and Bobby G. Sumpter "Interactions of an Imine Polymer with Nanoporous Silica and Carbon in Hybrid Adsorbents for Carbon Capture", ACS Langmuir, Apr 5, 2021, DOI: 10.1021/acs.langmuir.1c00305
  6. Peter C. Metz, Stephen C. Purdy, Matthew R. Ryder, Arvind Ganesan,Sankar Nair and Katharine Page, "Detailed total scattering analysis of disorder in ZIF-8", J. Appl. Cryst. (2021). 54, 10.1107/S1600576721002843
  7. Neal Fairleya, Vincent Fernandez, Mireille Richard‐Plouet, Catherine Guillot-Deudon, John Walton, Emily Smith, Delphine Flahaute, Mark Greiner, Mark Biesingerh, Sven Tougaard, David Morgank, Jonas Baltrusaitis, "Systematic and collaborative approach to problem solving using X-ray photoelectron spectroscopy". Applied Surface Science Advances, Volume 5, 1 September 2021, 100112.
  8. Tiancheng Pu, Liang Shen, Xianglin Liu, Xinyu Cao, Jing Xu, Israel E. Wachs, Minghui Zhu, "Formation and influence of surface hydroxyls on product selectivity during CO2 hydrogenation by Ni/SiO2 catalysts", Journal of Catalysis 400 (2021) 228–233, 10.1016/j.jcat.2021.06.008
  9. Y Gong, C Chen, RP Lively, KS Walton,  "Humid Ethylene/Ethane Separation on Ethylene-Selective Materials" Ind. Eng. Chem. Res. 2021, 60, 27, 9940–9947, 10.1021/acs.iecr.1c01291
  10. Dayton J. Vogel, Jessica M. Rimsza, Tina M. Nenoff, "Prediction of Reactive Nitrous Acid Formation in Rare-Earth MOFs via ab initio Molecular Dynamics", Angew. Chem. Int. Ed. 2021, 60, 11514– 11522,
  11. Victor Fung, Jiaxin Zhang, Eric Juarez, Bobby G. Sumpter, "Benchmarking graph neural networks for materials chemistry", npj Computational Materials (2021) 84 10.1038/s41524-021-00554-0
  12. Si Luo, Meijun Li, Victor Fung, Bobby G. Sumpter, Jue Liu, Zili Wu,  Katharine Page, "New Insights into the Bulk and Surface Defect Structures of Ceria Nanocrystals from Neutron Scattering Study", Chem. Mater. 2021, 33, 11, 3959–3970,
  13. Fung, V., G. Hu, P. Ganesh and B. G. Sumpter (2021). "Machine learned features from density of states for accurate adsorption energy prediction." Nature Communications 12(1): 88.10.1038/s41467-020-20342-6
  14. Pascal Philippe Bargiela, Vincent Fernandez, Christophe Cardinaud, John Walton, Mark Greiner, David Morgan, Neal Fairley, Jonas Baltrusaitis, "Towards a reliable assessment of charging effects during surface analysis: accurate spectral shapes of ZrO2 and Pd/ZrO2 via X-ray Photoelectron Spectroscopy" App. Surface Science 566 (2021) 150728. 10.1016/ j.apsusc.2021. 150728
  15. Submitted: V. Fung, J. Zhang, G. Hu, P. Ganesh, B. G. Sumpter.Inverse design of two-dimensional materials with invertible neural networks, Surf Interface Anal. 2021;1–11.
  16. Nicholas R. Jaegers, Yong Wang, Jian Zhi Hu,  Israel E. Wachs; Impact of Hydration on Supported V2O5/TiO2 Catalysts as Explored by Magnetic Resonance Spectroscopy, . J. Phys. Chem. July 23, 2021
  17. Chia-Hsin Chen, Erika L. Sesti, Jason J. Lee, Frederic Mentink-Vigier, Carsten Sievers, Christopher W. Jones, and Sophia E. Hayes, ""NMR Reveals Two Bicarbonate Environments in SBA15-Solid-Amine CO2 Sorbents"J. Phys. Chem. C, Vol 125, Issue 30, pages 16759-16765,  2021"
  18. JM Rimsza, KW Chapman, TM Nenoff, "Influence of Al location on formation of silver clusters in mordenite" - Microporous and Mesoporous Materials, 2021. 10.1016/j.micromeso.2021.111401
  19. Isaiah Borne, Donglin He, Stephen DeWitt, Ming Liu, Andrew Cooper, Christopher Jones, Ryan Lively, "Polymeric Fiber Sorbents Embedded with Porous Organic Cages",ACS AMI 13, 39, 09/2021, 47118-126,
  20. L Sharma, JP Baltrus, S Rangarajan, J Baltrusaitis, " Elucidating the underlying surface chemistry of Sn/Al2O3 catalysts during the propane dehydrogenation in the presence of H2S co-feed" - Applied Surface Science, September 2021
  21. Lohit Sharma, Stephen C. Purdy, Katharine Page, Srinivas Rangarajan, Hien Pham, Abhaya Datye, and Jonas Baltrusaitis, "Sulfur Tolerant Subnanometer Fe/Alumina Catalysts for Propane Dehydrogenation" ACS Appl. Nano Mater. September 2021, 10.1021/acsanm.1c01366
  22. Arvind Ganesan, Stephen C. Purdy, Zhenzi Yu, Souryadeep Bhattacharyya, Katharine Page, David S. Sholl, and Sankar Nair, "Controlled Demolition and Reconstruction of Imidazolate and Carboxylate Metal–Organic Frameworks by Acid Gas Exposure and Linker Treatment" Ind. Eng. Chem. Res. Oct 2021, 10.1021/acs.iecr.1c03296
  23. Kai Cui, Souryadeep Bhattacharyya, Sankar Nair, and J. R. Schmidt, "Origins of Acid-Gas Stability Behavior in Zeolitic Imidazolate Frameworks: The Unique High Stability of ZIF-71", J. Am. Chem. Soc. Oct 2021, 143, 43, 18061–18072 10.1021/jacs.1c06321
  24. Lohit Sharma, Xiao Jiang, Zili Wu, Andrew DeLaRiva, Abhaya K. Datye, John Baltrus, Srinivas Rangarajan,"Atomically Dispersed Tin-Modified γ-alumina for Selective Propane Dehydrogenation under H2S Co-feed", ACS Catal. Oct 2021, 11, XXX, 13472–13482, 10.1021/acscatal.1c02859
  25. Behnam Moeini,Matthew R. Linford,Neal Fairley,Anders Barlow,Peter Cumpson,David Morgan,Vincent Fernandez,Jonas Baltrusaitis, "Definition of a new (Doniach-Sunjic-Shirley) peak shape for fitting asymmetric signals applied to reduced graphene oxide/graphene oxide XPS spectra" Surface and Interface Analysis Oct 2021
  26. Sang Jae Park, Maxim P. Bukhovko, Christopher W. Jones, "Integrated Capture and Conversion of CO2 into Methane Using NaNO3/MgO + Ru/Al2O3 as a Catalytic Sorbent" Chemical Engineering, 420, 3, May 2021, 130329, 10.1016/j.cej.2021.130369
  27. Hannah E. Holmes, Ryan P. Lively, Matthew J. Realff, "Defining Targets for Adsorbent Material Performance to Enable Viable BECCS Processes" JACS Au 1,6, 2021,795-806 10.1021/jacsau.0c00127
  28. Rishi Gurnani, Deepak Kamal, Huan Tran, Harikrishna Sahu, Kenny Scharm, Usman Ashraf, and Rampi Ramprasad, "polyG2G: A Novel Machine Learning Algorithm Applied to the Generative Design of Polymer Dielectrics" Chem. Mater. 2021, 33, 17, 7008–7016,
  29. Rishi Gurnani, Zhenzi Yu, Chiho Kim, David S. Sholl, and Rampi Ramprasad, "Interpretable Machine Learning-Based Predictions of Methane Uptake Isotherms in Metal–Organic Frameworks" Chem. Mater. 2021, 33, 10, 3543–3552,10.1021/acs.chemmater.0c04729
  30. J.K. Lai, N. Jaegers, M. Guo, B. Mosevitzky Lis, M.E. Ford, J.Z. Hu, Y. Wang, I.E. Wachs, "Structure-Activity Relationships of Hydrothermally Aged Titania-supported vanadium-tungsten oxide SCR catalysts for NOx Emissions with NH3", ACS Catal. 2021, 11, 12096−12111
  31. Structure-Activity Relationships of Copper- and Potassium-Modified Iron Oxide Catalysts during Reverse Water-Gas Shift ReactionM. Gu, S. Dai, R. Qiu, M.E. Ford, C. Cao, I.E. Wachs, M. Zhu, ACS Catal. 2021, 11, 20, 12609–12619
  32. Junyan Zhang, Evan C Wegener, Nohor River Samad, James W Harris, Kinga A Unocic, Lawrence F Allard, Stephen Purdy, Shiba Adhikari, Michael J Cordon, Jeffrey T Miller, Theodore R Krause, Sichao Cheng, Dongxia Liu, Meijun Li, Xiao Jiang, Zili Wu, Zhenglong Li, " Isolated Metal Sites in Cu–Zn–Y/Beta for Direct and Selective Butene-Rich C3+ Olefin Formation from Ethanol"  ACS Catal. 2021, 11, 15, 9885–9897 10.1021/acscatal.1c02177
  33. "Zachary R. Lee, La’Darious J. Quinn, Christopher W. Jones, Sophia E. Hayes, and David A. Dixon, ""Predicting the Mechanism and Products of CO2 Capture by Amines in the Presence of H2O""J. Phys. Chem. A Nov 2021, 10.1021/acs.jpca.1c05950
  34. Henkelis, S.E.; Vogel, D.J.; Metz, P. C.; Valdez, N.R.; Rodriguez, M. A.; Rademacher, D.X.; Purdy, S.; Percival, S.J.; Rimsza, J.M.; Page, K.; Nenoff, T.M. “Kinetically Controlled Linker Binding in Rare Earth-DOBDC MOFs, and its Predicted Effects on Acid Gas Adsorption” ACS Appl. Mater. & Interfaces, 2021, accepted/in press. DOI: 10.1021/acsami.1c17670
  35. "Xinyu Cao, Tiancheng Pu, Bar Mosevitzky Lis, Israel E. Wachs, Chong Peng, Minghui Zhu, Yongkang Hu; ""Controlling the Reconstruction of Ni/CeO2 Catalyst during Reduction for Enhanced CO Methanation"" , Engineering Dec 2021, 10.1016/j.eng.2021.08.023"
  36. Steffen Fahr,Julian Powell,Alice Favero,Anthony J. Giarrusso,Ryan P. Lively,Matthew J. Realff, "Assessing the physical potential capacity of direct air capture with integrated supply of low-carbon energy sources" Science and Technology, 08 Dec 2021, 10.1002/ghg.2136
  37. Zhenzi Yu, Dylan M. Anstine, Salah Eddine Boulfelfel, Chenkai Gu, Coray M. Colina, and David S. Sholl, "Incorporating Flexibility Effects into Metal–Organic Framework Adsorption Simulations Using Different Models" ACS Applied Materials & Interfaces  2021, 13, 51, 61305-61315 (Energy, Environmental, and Catalysis Applications) 10.1021/acsami.1c20583
  1. Hanna, S.; Rademacher, D. X.; Hanson, D. J.; Islamoglu, T.; Olszewski, A.; Nenoff, T. M.; Farha, O. Structural Features of Zirconium-Based Metal–Organic Frameworks Affecting Radiolytic Stability, Ind. Eng. Chem. Res.59, 16, 2020, 7520-7526, 10.1021/acs.iecr.9b06820
  2. Henkelis, Susan; Rademacher, David; Vogel, Dayton; Valdez, Nichole; Rodriguez, Mark; Shea-Rohwer, Lauren; Nenoff, Tina, Magnetic Tunability in RE-DOBDC MOFs via NOx Acid Gas Adsorption, ACS Applied Materials & Interfaces 12, 17, 2020, 19504-19510,  10.1021/acsami.0c01813
  3. Henkelis, S. E.; Rademacher, D. X.; Vogel, D. J.; Rodriguez, M. A.; Nenoff, T. M. Luminescent properties of DOBDC containing MOFs; the role of free hydroxyls,  ACS Applied Materials & Interfaces, 12, 20, 2020, 22845-22852, 10.1021/acsami.0c02829
  4. Vogel, D. J., Z. R. Lee, C. A. Hanson, S. E. Henkelis, C. M. Smith, T. M. Nenoff, D. A. Dixon and J. M. Rimsza (2020). "Predictive Acid Gas Adsorption in Rare Earth DOBDC Metal–Organic Frameworks via Complementary Cluster and Periodic Structure Models." The Journal of Physical Chemistry C 124(49): 26801-26813.10.1021/acs.jpcc.0c08282
  5. Meijun Li, Mengkun Tian, Hao Chen, Shannon Mark Mahurin, Zili Wu, Sheng Dai, H2O-prompted CO2 capture on metal silicates in situ generated from SBA-15, RSC Advance, 10, 2020, 28731, 10.1039/D0RA02736G
  6. Y. Zuo, L. Yang, X. Jiang, M. Ma, Y. Wang, M. Liu, C. Song, X. Guo, Role of Recrystallization in Alkaline Treatment on the Catalytic Activity of 1-Butene Epoxidation,  Chemcatchem, 2020, 10.1002/cctc.202001480
  7. Uanyu Zhang, Rui You, Zeyue Wei, Xiao Jiang, Jiuzhong Yang, Yang Pan, Peiwen Wu, Qingdong Jia, Zhenghong Bao, Lei Bai, Mingzhou Jin, Bobby Sumpter, Victor Fung, Weixin Huang, Zili Wu, Radical Chemistry and Reaction Mechanisms of Propane Oxidative Dehydrogenation over Hexagonal Boron Nitride Catalysts, Angewante Chemie, 59, 2020, 8042-8046, 10.1002/ange.202002440
  8. Ji, Yaying ; Bai, Shuli ; Xu, Dongyan ; Qian, Dali ; Wu, Zili ; Song, Yang ; Pace, Robert ; Crocker, Mark ; Wilson, Karen ; Lee, Adam ; Harris, Deb ; Scapens, Dave Pd-promoted WO3-ZrO2 for low temperature NOx storage , Applied Catalysis B: Environmental, 264, 118499 (2020)
  9. J. Liu, N. He, Z. Zhang, J. Yang, X. Jiang, J. Su, M. Shu, R. Si, G. Xiong, H. Xie, G. Vile, Highly-Dispersed Zinc Species on Zeolites for the Continuous and Selective Dehydrogenation of Ethane with CO2 as A Soft Oxidant, ACS Catalysis, 11 (2021), 2819-2830.10.1021/acscatal.1c00126
  10. Z. Li, X. Jiang, G. Xiong, B. Nie, C. Liu, N. He, J. Liu, Towards the Preparation of Binderless ZSM-5 Zeolite Catalyst: The Crucial Role of Silanol Nest, Catalysis Science & Technology, 10 (2020), 7829-7841. 10.1039/d0cy01289k
  11. Claudia N. Okonkwo, Hanjun Fang, David S. Sholl, Johannes E. Leisen, Christopher W. Jones, Effect of Humidity on the Sorption of H2S from Multicomponent Acid Gas Streams on Silica-Supported Sterically Hindered and Unhindered Amines, ACS Sustainable Chemistry & Engineering, 8, 27, 2020, 10102 -10104, 10.1021/acssuschemeng.0c02012
  12. Okonkwo, Claudia N.; Lee, Jason J.; De Vylder, Anton ; Chiang, Yadong ; Thybaut, Joris W.; Jones, Christopher W. Selective removal of hydrogen sulfide from simulated biogas streams using sterically hindered amine adsorbents , Chemical Engineering Journal, 379, 122349 (2020)
  13. Park, S. J., Y. Kim and C. W. Jones (2020). "NaNO3-Promoted Mesoporous MgO for High-Capacity CO2 Capture from Simulated Flue Gas with Isothermal Regeneration." ChemSusChem 13(11): 2988-2995 10.1002/cssc.202000259
  14. Hou, C., D. R. Kumar, Y. Jin, Y. Wu, J. J. Lee, C. W. Jones and T. Wang. "Porosity and hydrophilicity modulated quaternary ammonium-based sorbents for CO2 capture." Chemical Engineering Journal: 127532 10.1016/j.cej.2020.127532
  15. Kai Cui, J. R. Schmidt,Enabling Efficient and Accurate Computational Studies of MOF Reactivity via QM/MM and QM/QM Methods, J. Phys. Chem. C, 124, 19, 2020, 10550-10560, 10.1021/acs.jpcc.0c01220
  16. M. Zhu, P. Tian, M.E. Ford, J. Chen, Y.-F. Han, I.E. Wachs,Probing the Surface of Promoted CuO-Cr2O3-Fe2O3 Catalysts during CO2 Activation,  Appl. Catal. B: Environmental 221, 2020, 10.1016/j.apcatb.2020.118943
  17. Zhu, Minghui ; Tian, Pengfei ; Ford, Michael E.; Chen, Jiacheng ; Xu, Jing ; Han, Yi-Fan ; Wachs, Israel E. Nature of Reactive Oxygen Intermediates on Copper-Promoted Iron–Chromium Oxide Catalysts during CO2 Activation , ACS Catal., 10, 7857-7863 (2020)
  18. Ingrida Ancutiene , Asta Bronusiene, JonasBaltrusaitis, Deposition and properties of mixed molybdenum sulfide (MoS2) and copper sulfide (CuxS) films on glass surface using elemental sulfur as a precursor,  Thin Solid Films, 709, 1 ,2020, 1382092, 10.1016/j.tsf.2020.138209
  19. Julio Bravo; Donata Drapanauskaite; Nenad Sarunac; Carlos Romero; Thomas Jasikiewicz; Jonas Baltrusaitis,Optimization of Energy Requirements for CO2 Post-Combustion Capture Process Through Advanced Thermal Integration,  Fuel, 283, 2020, 118940, 10.1016/j.fuel.2020.118940
  20. Sharma, L., X. Jiang, Z. Wu, J. Baltrus, S. Rangarajan and J. Baltrusaitis (2020). "Elucidating the origin of selective dehydrogenation of propane on γ-alumina under H2S treatment and co-feed." Journal of Catalysis 394: 142-156.10.1016/j.jcat.2020.12.018
  21. Pretti, E., J. Ludy, C. Pico and J. Baltrusaitis (2020). "Simultaneous Process Design of a Cooled Tubular Fischer–Tropsch Reactor." Energy Technology 8(12) 10.1002/ente.202000683
  22. Fernandez, V., N. Fairley and J. Baltrusaitis (2021). "Unraveling spectral shapes of adventitious carbon on gold using a time-resolved high-resolution X-ray photoelectron spectroscopy and principal component analysis." Applied Surface Science 538: 148031
  23. Walton, I., C. Chen, J. M. Rimsza, T. M. Nenoff and K. S. Walton (2020). "Enhanced Sulfur Dioxide Adsorption in UiO-66 Through Crystal Engineering and Chalcogen Bonding." Crystal Growth & Design 20(9): 6139-6146.10.1021/acs.cgd.0c00846
  24. Yi Huang, Yang Jiao, Ting Chen, Yutao Gong, Songcheng Wang, Yang Lui, David S. Sholl, and Krista S. Walton, Tuning the Wettability of Metal–Organic Frameworks via Defect Engineering for Efficient Oil/Water Separation, ACS Applied Materials & Interfaces, 12, 30, 2020, 34413-34422, 10.1021/acsami.0c08803
  25. Akshay Korde, Byunghyun Min, Arvind Ganesan, Shaowei Yang, Zhongzhen Wang, Aristotle Grosz, Christopher W. Jones, Sankar Nair, AEL Zeolite Nanosheet-Polyamide Nanocomposite Membranes on α-Alumina Hollow Fibers with Enhanced Pervaporation Properties, Industrial & Engineering Chemistry Research, 59, 33, 2020, 14789–14796, 10.1021/acs.iecr.0c02327 
  26. Quantitatively Predicting Impact of Structural Flexibility on Molecular Diffusion in Small Pore Metal-Organic Frameworks – A Molecular Dynamics Study of Hypothetical ZIF-8 Polymorphs, Chu Han, Yuhan Yang, and David S. Sholl, The Journal of Physical Chemistry, 124, 37, 2020, 20203-20212, 10.1021/acsami.0c08803
  27. Raghuram Thyagarajan, David S. Sholl, A Database of Porous Rigid Amorphous Materials, Chemistry of Materials, 32, 18, 2020, 8020-8033, 10.1021/acs.chemmater.0c03057  
  28. Chu Han, Yuhan Yang, and David S. Sholl, Quantitatively Predicting Impact of Structural Flexibility on Molecular Diffusion in Small Pore Metal-Organic Frameworks – A Molecular Dynamics Study of Hypothetical ZIF-8 Polymorphs,  The Journal of Physical Chemistry, 124, 37, 2020, 20203-20212, 10.1021/acs.jpcc.0c05942
  29. Batra, R., C. Chen, T. G. Evans, K. S. Walton and R. Ramprasad (2020). "Prediction of water stability of metal–organic frameworks using machine learning." Nature Machine Intelligence 2(11): 704-710.10.1038/s42256-020-00249-z
  30. Mason, M. M., Z. R. Lee, M. Vasiliu, I. E. Wachs and D. A. Dixon (2020). "Initial Steps in the Selective Catalytic Reduction of NO with NH3 by TiO2-Supported Vanadium Oxides." ACS Catalysis 10(23): 13918-13931.10.1021/acscatal.0c03693
  31. Fung, Victor ; Hu, Guoxiang ; Sumpter, Bobby Electronic band contraction induced low temperature methane activation on metal alloys , J. Mater. Chem. A, 8, 6057-6066 (2020) [10.1039/D0TA00375A]
  32. Vogel, Dayton J.; Nenoff, Tina M.; Rimsza, Jessica M. Tuned Hydrogen Bonding in Rare Earth MOFs for Design of Optical and Electronic Properties: An Exemplar Study of Y-DOBDC , ACS Appl. Mater. Interfaces, (2020) 10.1021/acsami.9b20513
  33. Cui, Kai ; Schmidt, J. R. Enabling Efficient and Accurate Computational Studies of MOF Reactivity via QM/MM and QM/QM Method , The Journal of Physical Chemistry C, 124, 10550 - 10560 (2020) [10.1021/acs.jpcc.0c01220]

  1. Moran, C.; Marti, R.; Joshi, J.; Hayes, S.; Walton, K. “Tuning Residual Metal in Partially Etched Carbide-Derived Carbons for Enhanced Acid Gas Adsorption” accepted Carbon 2019, [DOI: 10.1016/j.carbon.2019.11.016]
  2. Sava Gallis, D. F.; Vogel, D. J.; Vincent, G.; Rimsza, J. M.; Nenoff, T.M. “NOx Adsorption and optical detection in Rare Earth Metal-Organic Frameworks” accepted ACS Applied Materials & Interfaces, 2019). [DOI: 10.1021/acsami.9b16470]
  3. Vogel, D. J.; Sava Gallis, D. F.; Nenoff, T. M.; Rimsza, J. M. “From DFT to accurate predictions of structure and electronic properties of rare earth DOBDC metal-organic-frameworks” Phys. Chem. Chem. Phys., 2019, 21, 23085-23093. [DOI: 10.1039/C9CP04038B]
  4. Park, S. J.; Lee, J. J.; Hoyt, C. B.; Kumar, D. R.; Jones, C. W. “Silica Supported Poly(propylene guanidine) as a CO2 Sorbent in Simulated Flue Gas and Direct Air Capture” Adsorption (2019). [DOI: 10.1007/s10450-019-00171-w]
  5. Sujan, A. R.; Kumar, D. R.; Sakwa-Novak, M. A.; Ping, E. W.; Hu, B.; Park, S. J.;. Jones, C. W “Poly(glycidyl amine)-Loaded SBA-15 Sorbents for CO2 Capture from Dilute and Ultradilute Gas Mixtures.” ACS Appl. Polym. Mater. accepted 2019, [DOI: 10.1021/acsapm.9b00788]
  6. Lee, Z. R.; Zhang, S.; Flores, L. A.; Dixon, D. A. “Predicting the Formation of Sulfur-Based Brønsted Acids from the Reactions of SOx with H2O and H2S” accepted, 2019, J. Phys. Chem. A 9/2019 [DOI: 10.1021/acs.jpca.9b08433]
  7. Fonseca, A. F.; Dantas, S. O.; Galvão, D. S.; Zhang, D.; Sinnott, S. B. “The Structure of Graphene on Graphene/C60/Cu Interfaces: A Molecular Dynamics Study” Nanotechnology, 2019, 30, 505707. [DOI: 10.1088/1361-6528/ab4431]
  8. Burtch, N. C.; Walton, I. W.; Hungerford, J. T.; Morelock, C. R.; Jiao, Y.; Heinen, J.; Chen, Y.-S.; Yakovenko, A. A.; Xu, W.; Dubbeldam, D.; Walton, K. S. “In situ visualization of loading-dependent water effects in a stable metal-organic framework” Nature Chemistry, 2019, Accepted.
  9. Walton, K. S. “110th Anniversary: Perspectives on Adsorption of Complex Mixtures,” Ind. Eng. Chem. Res. 2019, 58, 37, 17100-17105. []
  10. Barnes, A. L.; Bykov, D.; Lyakh, D. I.; Straatsma, T. P. “Multilayer Divide-Expand-Consolidate Coupled-Cluster Method: Demonstrative Calculations of the Adsorption Energy of Carbon Dioxide in the Mg-MOF-74 Metal-Organic Framework” J. Phys. Chem. A 2019, 123, 40, 8734-8743. [DOI: 10.1021/acs.jpca.9b08077]
  11. Jayachandrababu, K. C.; Chiang, Y.; Zhang, F.; Korde, A.; Han, R.; Bhattacharyya, S.; Sholl, D. S.; Nair, S. “Synthesis of New Zeolitic Imidazolate Frameworks by Controlled Demolition and Reconstruction” ACS Materials Lett., 2019, 1, 447-451  [DOI: 10.1021/acsmaterialslett.9b00211]
  12. Sharma, L.; Upadhyay, R.; Rangarajan, S.; Baltrusaitis, J. “Inhibitor, co-catalyst, or co-reactant? Probing the different roles of H2S during CO2 hydrogenation on MoS2 catalyst” ACS Catal., 2019, 10044-10059. [DOI: 10.1021/acscatal.9b02986]
  13. Zhu, G.; O’Nolan, D.; Lively, R. P. “Molecularly mixed composite membranes – challenges and opportunities” Chem. Eur. J., 2019, Accepted. [DOI: 10.1002/chem.201903519]
  14. Yoo, C.-J.; Park, S. J.; Jones, C. W. “CO2 Adsorption and Oxidative Degradation of Silica-Supported Branched and Linear Aminosilanes” Ind. Eng. Chem. Res., 2019  Accepted [DOI: 10.1021/acs.iecr.9b04205]
  15. Wu, Y.; Huang, P. –W.;  Howe, J. D.;  Yan, Y.; Martinez, J.;  Marianchuk, A.; Zhang, Y.;  Chen, H.; Liu, N. “In Operando Visualization of the Electrochemical Formation of Liquid Polybromide Microdroplets” Angew. Chem. Int. Ed. 2019, 58, 1 – 7 [DOI: 10.1002/anie.201906980]
  16. Arvidsson, A.; Taifan, W.; Hellman, A.; Baltrusaitis, J. “First-principles micro-kinetic study of methane and hydrogen sulfide catalytic conversion to methanethiol/dimethylsulfide on Mo6S8 clusters: activity/selectivity of different promoters” Catal. Sci. Technol., 2019, 9, 4573-4580 [DOI: 10.1039/C9CY00375D]
  17. Yoo, C.-J.; Narayanan, P.; Jones, C. W. “Self-supported branched poly(ethyleneimine) materials for CO2 adsorption from simulated flue gas” J. Mater. Chem. A, 2019, 7, 33, 19513-19521 [DOI: 10.1039/C9TA04662C]
  18. Okonkwo, C. N.; Lee, J. J.; Vylder, A. D.; Chiang, Y.; Thybaut, J. W.; Jones, C. W. “Selective Removal of Hydrogen Sulfide from Simulated Biogas Streams  Using Sterically Hindered Amine Adsorbents” Chemical Engineering Journal, 2019, 379, 122349 [DOI: 10.1016/j.cej.2019.122349]
  19. Jaegers, N.R.; Lai, J.-K. He, Y.; Walter, E.; Dixon, D.A.; Vasiliu, M.; Chen, Y.; Wang, C.; Hu, M.Y.; Mueller, K.T.; Wachs, I.E.; Wang, Y.; Hu, J.Z. “Tungsten oxide-promotion mechanism of supported V2O5/TiO2 catalyst during NOx abatement: structural effects revealed by 51V MAS NMR” Angew. Chemie. 2019, 58, 36, 12609-12616 [DOI: 10.1002/anie.201904503]
  20. Joshi, J. N.; Moran, C. M.; Feininger, H. P.; Dow, J. M.; Walton, K. S. “Household Aluminum Products as Insoluble Precursors for Directed Growth of Metal-Organic Frameworks,” Cryst Growth Des. 2019, 19, 9, 5097-5104. []
  21. Jiao, Y.; Qu, C.; Zhao, B. T.; Liang, Z. B.; Chang, H. B.; Kumar, S.; Zou, R. Q.; Liu, M. L.; Walton, K. S. “High-Performance Electrodes for a Hybrid Supercapacitor Derived from a Metal-Organic Framework,” ACS Applied Energy Mat. 2019, 2, 7, 5029-5038. [DOE:]  
  22. Lee, J. J.; Sievers, C.; Jones, C. W. “Silica-Supported Hindered Aminopolymers for CO2 Capture” Ind. Eng. Chem. Res., 2019, [DOI: 10.1021/acs.iecr.9b02220]
  23. Barauskas, D.; Park, S. J.; Pelenis, D.; Vanagas, G.; Lee, J. J.; Virzonis, D.; Jones, C. W.; Baltrusaitis, J. “CO2 and SO2 Interactions with Methylated Poly(ethylenimine)-Functionalized Capacitive Micromachined Ultrasonic Transducers (CMUTs): Gas Sensing and Degradation Mechanism” ACS Appl. Electron. Mater. 2019, 1, 7, 1150-1161 [DOI: 10.1021/acsaelm.9b00151]
  24. Barauskas, D.; Pelenis, D.; Vanagas, G.; Virzonis, D.; Baltrusaitis, J. “Methylated Poly(ethylene)imine Modified Capacitive Micromachined Ultrasonic Transducer for Measurements of CO2 and SO2 in Their Mixtures” Sensors 2019, 19, 3236 [DOI: 10.3390/s19143236]
  25. Fernandez, V.; Kiani, D.; Fairley, N.; Felpin, F. X.; Baltrusaitis, J. “Curve fitting complex X-ray photoelectron spectra of graphite-supported copper nanoparticles using informed line shapes” Applied Surface Science 2019, Accepted [DOI: 10.1016/j.apsusc.2019.143841]
  26. Hungerford, J. T.; Walton, K. S.; “Room-Temperature Synthesis of Metal-Organic Framework Isomers in the Tetragonal and Kagome Crystal Structure,” Inorganic Chemistry, 2019, 58, 12, 7690-7697. [DOI: 10.1021/acs.inorgchem.8b03202]
  27. Han, R.; Walton, K. S.; Sholl, D. S. “Does Chemical Engineering Research Have a Reproducibility Problem?” Annua. Rev. Chem. Biomol., 2019, 10 [DOI: 10.1146/annurev-chembioeng-060718-030323]
  28. Luo, S.; Liu, J.; Wu, Z. “Interaction of SO2 with ZnO Nanoshapes: Impact of Surface Polarity” J. Phys. Chem. C., 2019, 123 (18), 11772-11780. [DOI: 10.1021/acs.jpcc.9b02155]
  29. Taylor, C. A.; Nenoff, T.; Pratt, S. H.; Hattar, K. “Synthesis of Complex Rare Earth Nanostructures using Insitu Liquid Cell Transmission Electron Microscopy” Nanoscale Adv., 2019, DOI: 10.1039/C9NA00197B.
  30. Sarazen, M. L.; Sakwa-Novak, M. A.; Ping, E. W.; Jones, C. W. “Effect of Different Acid Initiators on Branched Poly(propylenimine) Synthesis and CO 2 Sorption Performance” ACS Sustainable Chem. Eng., 2019, 7, 7338 – 7345. [DOI: 10.1021/acssuschemeng.9b00512]
  31. Potter, M. E.; Lee, J. J.; Darunte, L. A.; Jones, C. W. “Exploring steam stability of mesoporous alumina species for improved carbon dioxide sorbent design” Journal of Materials Science, 2019, 54, 7563 – 7575 [DOI: 10.1007/s10853-019-03418-7
  32. Sujan, A. R.; Pang, S. H.; Zhu, G.; Jones, C. W.; Lively, R. P. “Direct CO 2 Capture from Air using Poly(ethylenimine)-Loaded Polymer/Silica Fiber Sorbents” ACS Sustainable Chem. Eng., 2019, 7 (5), 5264–5273. [DOI: 10.1007/s10853-019-03418-7]
  33. Liu, Y.; Zhu, G.; You, W.; Tang, H.; Jones, C. W.; Lively, R. P.; Sholl, D. S. “In Silico Prediction of Structural Properties of a Racemic Porous Organic Cage Crystal” J. Phys. Chem. C, 2019, 123 (3), 1720–1729. [DOI: 10.1021/acs.jpcc.8b08838]
  34. Han, R.; Tymińska, N.; Schmidt, J. R; Sholl, D. S. “Propagation of Degradation-Induced Defects in Zeolitic Imidazolate Frameworks” J. Phys. Chem. C, 2019, 123 (11), 6655–6666. [DOI: 10.1021/acs.jpcc.9b00304
  35. Han, R.; Walton, K. S.; Sholl, D. S. “Does Chemical Engineering Research Have a Reproducibility Problem?” Annua. Rev. Chem. Biomol., 2019, 10 [DOI: 10.1146/annurev-chembioeng-060718-030323]
  36. Bhattacharyya, S.; Han, R.; Joshi, J. N.; Zhu, G.; Lively, R. P.; Walton, K. S.; Sholl, D. S.; Nair, S. “Stability of Zeolitic Imidazolate Frameworks in NO2J. Phys. Chem. C. 2019, 123, 2336-2346. [DOI: 10.1021/acs.jpcc.8b11377]
  37. Yan, G. X.; Wang, A.; Wachs, I. E.; Baltrusaitis, J. “Critical review on the active site structure of sulfated zirconia catalysts and prospects in fuel production” Appl. Catal., A, 2019, 572, 210 – 225. [DOI: 10.1016/j.apcata.2018.12.012
  38. Small, L. J.; Krumhansl, J. L.; Rademacher, D. X.; Nenoff, T. M. “Iodine detection in Ag-mordenite based sensors: Charge conduction pathway determinations” Microporous Mesoporous Mater., 2019, 280, 82-87. [DOI: 10.1016/j.micromeso.2019.01.051
  39. Polo-Garzon, F.; Luo, S.; Cheng, Y.; Page, K. L.; Ramirez-Cuesta, A. J.; Britt, P. F.; Wu, Z. “Neutron Scattering Investigations of Hydride Species in Heterogeneous Catalysis” Chemsuschem. 2019, 12, 93-103. [DOI: 10.1002/cssc.201801890]
  40. Baltrusaitis, Barta, and Wang:  2020 Winners of the ACS Sustainable Chemistry & Engineering Lectureship Awards [DOI: 10.1002/cssc.201801890]

  1. Yang, S. -C.; Pang, S. H.; Sulmonetti, T. P.; Su, W. –N.; Lee, J. –F.; Hwang, B. –J.; Jones, C. W. “Synergy between Ceria Oxygen Vacancies and Cu Nanoparticles Facilitates the Catalytic Conversion of CO 2 to CO under Mild Conditions” ACS Catal., 2018, 8, 12056 – 12066 [DOI: 10.1021/acscatal.8b04219
  2. Potter, M. E.; Cho, K. M.; Lee, J. J.; Jones, C. W. “Exploring the Acid Gas Sorption Properties of Oxidatively Degraded Supported Amine Sorbents” Energy Fuels, 2018, 33, 1372 – 1382. [DOI: 10.1021/acs.energyfuels.8b03688]
  3. Lee, J. J.; Yoo, C.-J.; Chen, C.-H.; Hayes, S. E.; Sievers, C.; Jones, C. W. “Silica-Supported Sterically Hindered Amines for CO2 Capture” Langmuir, 2018, 34, 12279 – 12292. [DOI: 10.1021/acs.langmuir.8b02472
  4. Hungerford, J.; Bhattacharyya, S.; Tumuluri, U.; Nair, S.; Wu, Z.; Walton, K. S. “DMOF-1 as a Representative MOF for SO 2 Adsorption in Both Humid and Dry Conditions” J. Phys. Chem. C, 2018, 122 (41), 23493–23500 [DOI: 10.1021/acs.jpcc.8b06819
  5. Zhu, G.; Zhang, F.; Rivera, M. P.; Hu, X.; Zhang, G.; Jones, C. W.; Lively, R. P. “Molecularly Mixed Composite Membranes for Advanced Separation Processes” Angew. Chem. Int. Ed. 2019, 58, 2638–2643 [DOI: 10.1002/anie.201811341
  6. Bhattacharyya, S.; Han, R.; Kim, W.-G.; Chiang, Y.; Jayachandrababu, K. C.; Hungerford, J.; Dutzer, M.; Ma, C.; Walton, K. S.; Sholl, D. S.; Nair, S. “Acid Gas Stability of Zeolitic Imidazolate Frameworks: Generalized Kinetic and Thermodynamic Characteristic” Chem. Mater., 2018, 30 (12), 4089–4101. [DOI: 10.1021/acs.chemmater.8b01394
  7. Pang, S.; Lively, R.; Jones, C. W. “Oxidatively‐Stable Linear Poly(propylenimine)‐Containing Adsorbents for CO2 Capture from Ultradilute Streams” ChemSusChem 2018, 11, 2628-2637. [DOI: 10.1002/cssc.201800438]
  8. Wu, Y.; Zhang, Y.; Ma, Y.; Howe, J.; Yang, H.; Chen, P.; Aluri, S.; Liu, N. “Ion‐Sieving Carbon Nanoshells for Deeply Rechargeable Zn‐Based Aqueous Batteries” Adv. Energy Mater. 2018, 8, 1802470. [DOI: 10.1002/aenm.201802470]
  9. Kiani, D.; Belletti, G., Quaino, P.; Tielens, F.; Baltrusaitis, J. “Structure and Vibrational Properties of Potassium Promoted Tungsten Oxide Catalyst Monomeric Sites Supported on Alumina (K2O/WO3/Al2O3) Characterized Using Periodic DFT” J. Phys. Chem. C. 2018, Accepted. [DOI: 10.1021/acs.jpcc.8b08214]
  10. Kortewille, B.; Wachs, I.E.; Cibura, N.; Pfingsten, O.; Bacher, G.; Muhler, M.; Strunk, J. “Photocatalytic methanol oxidation by supported vanadium oxide species: Influence of support and degree of oligomerization” Eur. J. Inorg. Chem. 2018, 33, 3725-3735. [DOI: 10.1002/ejic.201800490]
  11. Moran, C. M.; Joshi, J. N.; Marti, R. M.; Hayes, S. E.; Walton, K. S. “Structured Growth of Metal–Organic Framework MIL-53(Al) from Solid Aluminum Carbide Precursor” J. Am. Chem. Soc. 2018, 140 (29), 9148–9153. [DOI10.1021/jacs.8b04369]
  12. Joshi, J. N.; Zhu, G.; Lee, J. J.; Carter, E. A.; Jones, C. W.; Lively, R. P.; Walton, K. S. “Probing Metal–Organic Framework Design for Adsorptive Natural Gas Purification” Langmuir 2018, 34 (29), 8443–8450. [DOI10.1021/acs.langmuir.8b00889]
  13. Zhu, G.; Carrillo, J.-M. Y.; Sujan, A.; Okonkwo, C.; Park, S.; Jones, C. W.; Sumpter, B. G.; Lively, R. P. “Molecular Blends of Methylated-Poly(ethylenimine) and Amorphous Porous Organic Cages for SO2 Removal” Accepted J. Mater. Chem. A, 2018, [DOI10.1039/C8TA02788A]
  14. Zhang, D.; Jing, X.; Sholl, D.; Sinnott, S. "Molecular Simulation of Capture of Sulfur-Containing Gases by Porous Aromatic Frameworks" Accepted J. Phys. Chem. C, [DOI: 10.1021/acs.jpcc.8b03767]
  15. Chen, C.-H.; Shimon, D.; Lee, J. J.; Mentink-Vigier, F.; Hung, I.; Sievers, C.; Jones, C. W.; Hayes, S. E. “The “Missing” Bicarbonate in CO2 Chemisorption Reactions on Solid Amine Sorbents” J. Am. Chem. Soc. 2018, 140, 8648−8651 [DOI: 10.1021/jacs.8b04520]
  16. Han, C.; Verploegh, R. J.; Sholl, D. S. “Assessing the Impact of Point Defects on Molecular Diffusion in ZIF-8 Using Molecular Simulations” J. Phys. Chem. Lett., 2018, 9 (14), 4037–4044 [DOI: 10.1021/acs.jpclett.8b01749]
  17. Lai, J.K.; Wachs, I.E. “A Perspective on the Selective Catalytic Reduction (SCR) of NO with NH3 by Supported V2O5-WO3/TiO2 Catalysts” ACS Catal. 2018, 8, 6537-6551 [DOI: 10.1021/acscatal.8b01357]
  18. Okonkwo, C.; Okolie, C.; Sujan, A.; Zhu, G.; Jones, C. “Role of Amine Structure on Hydrogen Sulfide Capture from Dilute Gas Streams using Solid Adsorbents” Energy Fuels Accepted 2018 [DOI: 10.1021/acs.energyfuels.8b00936]
  19. Elder, A. C.; Bhattacharyya, S.; Nair, S.; Orlando, T. M. “Reactive Adsorption of Humid SO2 on Metal–Organic Framework Nanosheets” J. Phys. Chem. C, 2018, 122 (19), 10413–10422 [DOI: 10.1021/acs.jpcc.8b00999
  20. You, W.; Liu, Y.; Howe, J.; Sholl, D. “Competitive Binding of Ethylene, Water, and Carbon Monoxide in Metal-Organic Framework Materials with Open Cu Sites” J. Phys. Chem. C 2018 Accepted [DOI: 10.1021/acs.jpcc.8b00909]
  21. Zhu, M.; Lai, J.-K.; Wachs, I.E. “Formation of N2O greenhouse gas during SCR of NO with NH3 by supported vanadium oxide catalysts” Appl. Catal., B, 2018, 224, 836 - 840 [DOI: 10.1016/j.apcatb.2017.11.029
  22. Fonseca, A.F.; Liang, T.; Zhang, D.; Choudhary, K.; Phillpot, S.R.; Sinnott, S.B. “Titanium-Carbide Formation at Defective Curved Graphene-Titanium Interfaces” MRS Adv., 2018, 3, 457-462 [DOI: 10.1557/adv.2018.115]
  23. Kortewille, B.; Wachs, I. E.; Cibura, N.; Pfingsten, O.; Bacher, G.; Muhler, M.; Strunk, J. “Proof of equivalent catalytic functionality upon photon‐induced and thermal activation of supported isolated vanadia species in methanol oxidation” ChemCatChem, 2018 Accepted [DOI: 10.1002/cctc.201800311]
  24. Zhu, M.; Li, B.; Jehng, J.-M.; Sharma, L.; Taborda, J.; Zhang, L.; Stach, E.; Wachs, I.; Wu, Z.; Baltrusaitis, J. “Molecular Structure and Sour Gas Surface Chemistry of Supported K2O/WO3/Al2O3 Catalysts” Appl. Catal., B, 2018, 232, 146-154 [DOI: 10.1016/j.apcatb.2018.03.044]
  25. Dutta, A.; Tyminska, N.; Zhu, G.; Collins, J. H. P; Lively, R. P.; Schmidt, J.R.; Vasenkov, S. “Influence of hydrogen sulfide exposure on the transport and structural properties of the metal–organic framework ZIF-8” J. Phys. Chem. C 2018, 122 (13), 7278-7287 [DOI: 10.1021/acs.jpcc.8b00798]
  26. Han, C.; Zhang, C. ; Tyminska, N.; Schmidt, J. R.; Sholl, D. S. "Insights into the Stability of Zeolitic Imidazolate Frameworks in Humid Acidic Environments from First Principles Calculations" J. Phys. Chem. C, 2018, 122 (8), 4339-4348 [DOI: 10.1021/acs.jpcc.7b12058]
  27. Moore, J. K.; Marti, R. M.; Guiver, M. D.; Du, N; Conradi, M. S.; Hayes, S. E. “CO2 Adsorption on PIMs Studied with 13C NMR Spectroscopy” J. Phys. Chem. C, 2018, 122 (8), 4403-4408 [DOI: 10.1021/acs.jpcc.7b12312]
  28. Zhu, G.; Liu, Y.; Flores, F.; Lee, Z. R.; Jones, C. W.; Dixon, D. A.; Sholl, D. S.; Lively, R. P. “Formation Mechanisms and Defect Engineering of Imine-Based Porous Organic Cages” Chem. Mater., 2018, 30 (1), 262–272 [DOI: 10.1021/acs.chemmater.7b04323]

  1. Flores, L. A.; Murphy, J. G.; Copeland, W. B.; Dixon, D. A. “Reaction of CO2 with UO3 Nanoclusters” J. Phys. Chem. A, , 2017, 121 (44), 8518-8524 [DOI: 10.1021/acs.jpca.7b09107]
  2. Flores, L. A.; Murphy, J. G.; Copeland, W. B.; Dixon, D. A. “Reaction of SO2 with Group IV and VI Transition Metal Oxide Clusters” Comput. Theor. Chem, 2017, 1120, 46-55 [DOI: 10.1016/j.comptc.2017.10.002]
  3. Flores, L. A.; Murphy, J. G.; Copeland, W. B.; Dixon, D. A. “Reaction of CO2 with Groups 4 and 6 Transition Metal Oxide Clusters” J. Phys. Chem. A, 2017, 121 (45), 8719-8727 [DOI: 10.1021/acs.jpca.7b09462]
  4. Hu, W.; Guo, S.; Gaul, J.; Boebinger, M. G.; McDowell, M. T.; Filler, M. A. “Reversible Tuning of the Surface Plasmon Resonance of Indium Tin Oxide Nanocrystals by Gas-Phase Oxidation and Reduction” J. Phys. Chem. C, 2017, 121 (29), 15970-15976 [DOI: 10.1021/acs.jpcc.7b02733]
  5. Sarazen, M.; Jones, C. W. “Insights into azetidine polymerization for the preparation of poly(propylenimine)-based CO2 adsorbents” Macromolecules, 2017, 50 (23), pp 9135–9143 [DOI: 10.1021/acs.macromol.7b02402]
  6. Park, J.; Howe, J. D.; Sholl, D, S. “How Reproducible Are Isotherm Measurements in Metal–Organic Frameworks?” Chem. Mater., 2017, 29 (24), 10487-10495 ​[DOI: 10.1021/acs.chemmater.7b04287
  7. Zhu, M.; Lai, J.; Tumuluri, U.; Ford, M. E.; Wu, Z.; Wachs, I.E. “Reaction Pathways and Kinetics for Selective Catalytic Reduction (SCR) of Acidic NOx Emissions from Power Plants with NH3” ACS Catal.7, 8358–8361 (2017), [DOI: 10.1021/acscatal.7b03149]
  8. Zhu, M.; Lai, J.-K.; Tumuluri, U.; Wu, Z.; Wachs, I.E. “Nature of Active Sites and Surface intermediates during SCR of NO with NH3 by Supported V2O5-WO3/TiO2 Catalysts” J. Am. Chem. Soc., 2017, 139 (44), pp 15624–15627. [DOI: 10.1021/jacs.7b09646]
  9. Zhang, S.; Tang, Y.; Nguyen, L.; Zhao, Y.; Wu, Z.; Goh, T.; Liu, J.;  Li, Y.;  Zhu, T.; Huang, W.; Frenkel, A. I.; Li, J.; Tao, F. “Catalysis on singly dispersed Rh atoms anchored on an inert support” ACS Catalysis, 2018, 8, pp 110–121 [DOI: 10.1021/acscatal.7b01788
  10. Li, M.; Huang, K.; Schott, J. A.; Wu, Z.; Dai, S. “Effect of metal oxides modification on CO2 adsorption performance over mesoporous carbon” Microporous Mesoporous Mater., 249, 34-41. [DOI: 10.1016/j.micromeso.2017.04.033]
  11. Tumuluri, U.; Howe, J. D.; Mounfield, W. P.; Li, M.; Chi, M.; Hood, Z. D.; Walton, K. S.; Sholl, D. S.; Dai, S.; Wu, Z. “Effect of Surface Structure of TiO2 Nanoparticles on CO2 Adsorption and SO2 Resistance” ACS Sustainable Chem. Eng., 2017, 5 (10), 9295–9306, [DOI: 0.1021/acssuschemeng.7b02295]
  12. Zhang, D.; Ashton, M.; Ostadhossein, A.; van Duin, A. C. T.; Hennig, R. G.; Sinnott, S. B. “Computational Study of Low Interlayer Friction in Tin+1Cn (n = 1, 2, and 3) MXene” ACS Appl. Mater. Interfaces, 2017, 9 (39), 34467-34479. [DOI: 10.1021/acsami.7b09895]
  13. Fonseca, A. F.; Liang, T.; Zhang, D.; Choudhary, K.; Phillpot, S. R.; Sinnott, S. B. “Graphene–Titanium Interfaces from Molecular Dynamics Simulations” ACS Appl. Mater. Interfaces, 2017, 9 (38), 33288-33297. [DOI: 10.1021/acsami.7b09469]
  14. Jayachandrababu, K. C.; Bhattacharyya, S.; Chiang, Y.; Sholl, D. S.; Nair, S. "Recovery of Acid Gas-Degraded Zeolitic Imidazolate Frameworks by Solvent-Assisted Crystal Redemption (SACRed)" ACS Appl. Mater. Interfaces, 2017, 9 (40), pp 34597–34602 ​ [DOI: 10.1021/acsami.7b11686]
  15. Bhattacharyya, S.; Jayachandrababu, K. C.; Chiang, Y.; Sholl, D. S.; Nair, S. ​​"Butanol Separation from Humid CO2‑Containing Multicomponent Vapor Mixtures by Zeolitic Imidazolate Frameworks" ACS Sustainable Chem. Eng., 2017, 5 (10) 9467-9476 [DOI: 10.1021/acssuschemeng.7b02604]
  16. Jiao, Y.; Liu, Y.; Zhu, G.; Hungerford, J. T.; Bhattacharyya, S.; Lively, R. P.; Sholl, D. S.; Walton, K. S. "Heat Treatment of Defective UiO-66 from Modulated Synthesis: Adsorption and Stability Studies" J. Phys. Chem. C, 2017, 121 (42), pp 23471–23479 ​ [DOI: 10.1021/acs.jpcc.7b07772
  17. Huang, K.; Liu, F.; Jiang, L.; Dai, S. “Aqueous and Template-Free Synthesis of Meso-Macroporous Polymers for Highly Selective Capture and Conversion of CO2ChemSusChem, 2017, 10 (21), 4144–4149. [DOI: 10.1002/cssc.201701666]
  18.  Zhang, F.; He, Y.; Huang, J.; Sumpter, B. G.; Qiao, R. “Multicomponent Gas Storage in Organic Cage Molecules” J. Phys. Chem. C, 2017, 121 (22) 12426-12433. [DOI: 10.1021/acs.jpcc.7b01260]
  19. Carrillo, J.-M.; Potter, M. E.; Sakwa-Novak, M. A.; Pang, S. H.; Jones, C. W.; Sumpter, B. G. “Linking Silica Support Morphology to the Dynamics of Aminopolymers in Composites” Langmuir, 2017, 33 (22), 5412-5422. [DOI: 10.1021/acs.langmuir.7b00283]
  20. Elder, A. C.; Aleksandrov, A. B.; Nair, S.; Orlando, T. M. “Interactions on External MOF Surfaces: Desorption of Water and Ethanol from CuBDC Nanosheets” Langmuir, 2017, 33 (39), 10153-10160. [DOI: 10.1021/acs.langmuir.7b01987
  21. Marti, R. M.; Howe, J. D.; Morelock, C. R.; Walton, K. S.; Conradi, M. S.; Sholl, D. S.; Hayes, S. E. “CO2 Dynamics in Pure and Mixed-Metal MOFs with Open Metal Sites” J. Phys. Chem. C, 2017, 121 (46), 25778-25787​. [DOI: 10.1021/acs.jpcc.7b07179]​
  22. Strunk, J.; Bañares, M. A.; Wachs, I. E. “Vibrational Spectroscopy of Oxide Overlayers” Top. Catal., (2017) [DOI: 10.1007/s11244-017-0841-x]​
  23. Jones, C. W. “Advice for emerging researchers on research program development: A personal case study” AIChE J, 63 (9) 3627-3635 (2017). [DOI: 10.1002/aic.15835] ​
  24. Haiges R.; Deokar P.; Vasiliu M.; Stein T. H.; Dixon D. A.; Christe K. O. “Preparation and Characterization of Group 13 Cyanides” CHEM EUR J, 23 (38), 9054-9066 (2017). [DOI: 10.1002/chem.201700611]
  25. Narula, C. K.; Allard, L. F.; Moses-DeBusk, M.; Stocks, G. M.; Wu, Z. “Single Pd Atoms on θ-Al2O3 (010) Surface do not Catalyze NO OxidationScientific Reports, 7 (1), 560 (2017). [DOI: 10.1038/s41598-017-00577-y]
  26. ​Taifan, W.; Arvidsson, A. A.; Nelson, E.; Hellman, A.; Baltrusaitis, J. “CH4 and H2S reforming to CH3SH and H2 catalyzed by metal-promoted Mo6S8 clusters: a first-principles micro-kinetic study” Catal. Sci. Technol., 7, 3546-3554 (2017) [DOI: 10.1039/C7CY00857K]
  27. Holewinski, A.; Sakwa-Novak, M. A.; Carrillo, J-M. Y.; Potter, M. E. ; Ellebracht, N. ; Rother, G. .; Sumpter, B.G.; Jones, C.W. “Aminopolymer Mobility and Support Interactions in Silica-PEI Composites for CO2 Capture Applications: A Quasielastic Neutron Scattering Study” J. Phys. Chem. B, 121 (27), 6721–6731 (2017). [DOI: 10.1021/acs.jpcb.7b04106]
  28. Wasio, N. A.; Murphy, C. J.; Patel. D. A.; Wei, D.; Sholl, D. S.; Sykes, E. C. H. “Towards the directional transport of molecules on surfaces” Tetrahedron, 73 (33), 4858-4863 (2017). [DOI: 10.1016/j.tet.2017.06.032]
  29. Taifan, W.; Baltrusaitis, J. “Minireview: Direct catalytic conversion of sour natural gas (CH4+H2S+CO2) components to high value chemicals and fuels” Catal. Sci. Technol., 7, 2919-2929​ (2017). [DOI 10.1039/C7CY00272F] 
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