1. 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]
  2. 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
  3. 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]
  4. 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]
  5. 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
  6. 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]
  7. 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]
  8. 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
  9. 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
  10. 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]

  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] 
  30. Li, G.; Shang, J.; Gu, Q.; Awati, R. V.; Jensen, N.; Grant, A.; Zhang, X.; Sholl, D. S.; Liu, J. Z.; Webley, P. A.; May, E. F. “Temperature-regulated guest admission and release in microporous materials nature communications” Nat. Commun., 8, 15777 (2017), [DOI: 10.1038/ncomms15777]
  31. Liu, F. J.; Huang, K.; Wu, Q.; Dai, S. “Solvent-Free Self-Assembly to the Synthesis of Nitrogen-Doped Ordered Mesoporous Polymers for Highly Selective Capture and Conversion of CO2” Adv. Mater., 29, 1700445 (2017). [DOI: 10.1002/adma.201700445]
  32. Forman, E. M.; Pimentel, B. R.; Ziegler, K. J.; Lively, R. P.; Vasenkov, S. “Microscopic diffusion of pure and mixed methane and carbon dioxide in ZIF-11 by high field diffusion NMR” Microporous Mesoporous Mater., 248, 158-163 (2017).  [DOI: 10.1016/j.micromeso.2017.04.041]
  33. Potter, M. E.; Cho, K. M.; Lee, J. L.; Jones, C. W. "Role of Alumina Basicity in CO2 Uptake in 3-Aminopropylsilyl-grafted Alumina Adsorbents" ChemSusChem10, 2192-2201 (2017). [DOI:10.1002/cssc.201700115]
  34. Jaegers, N. R.; Wan, C.; Hu, M. Y.; Vasiliu, M.; Dixon, D. A.; Walter, E.; Wachs, I. E.; Wang, Y.; Hu, J. Z. “Investigation of Silica-Supported Vanadium Oxide Catalysts by High-Field 51V Magic-Angle Spinning NMR” J. Phys. Chem. C, 121, 6246-6254 (2017).​ [DOI: 10.1021/acs.jpcc.7b01658​]
  35. Pang, S. H.; Lee, L.-C.; Sakwa-Novak, M. A.; Lively, R. P.; Jones, C. W. “Design of Aminopolymer Structure to Enhance Performance and Stability of CO2 Sorbents: Poly(propylenimine) vs. Poly(ethylenimine)” J. Am. Chem. Soc., 139 (10), 3627-3630 (2017). [DOI: 10.1021/jacs.7b00235]​
  36. Howe, J. D.; Liu, Y.; Flores, L.; Dixon, D. A.; Sholl, D. S. “Acid Gas Adsorption on Metal-Organic Framework Nanosheets as a Model of an “All-Surface” Material” J. Chem. Theory Comput., 13, 1341-1350 (2017). [DOI: 10.1021/acs.jctc.7b00041
  37. Huang, K.; Liang, L.; Chai, S.-H.; Tumuluri, U.; Li, M.; Wu, Z.; Sumpter, B. G.; Dai, S. “Aminopolymer Functionalization of Boron Nitride Nanosheets for Highly Efficient Capture of Carbon Dioxide” J. Mater. Chem. A, 5, 16241-16248 (2017). [DOI: 10.1039/C7TA00644F]​
  38. ​Joshi, J. N.; Garcia-Gutierrez, E. Y.; Moran, C. M.; Deneff, J. I.; Walton, K. S. “Engineering Copper Carboxylate Functionalities on Water Stable Metal-Organic Frameworks for Enhancement of Ammonia Removal Capacities” J. Phys. Chem. C, 121, 3310-3319 (2017). [DOI: 10.1021/acs.jpcc.6b08610] ​
  39. ​Chakrabarti, A.; Ford, M. E.; Gregory, D.; Hu, R.; Keturakis, C. J.; Lwin, S.; Tang, Y.; Yang, Z.; Zhu, M.; Bañares, M. A.; Wachs, I. E. “A Decade+ of Operando Spectroscopy Studies” Catal. Today, 283, 27-53 (2017). [DOI: 10.1016/j.cattod.2016.12.012] ​
  40. Barkakaty, B.; Sumpter, B. G.; Ivanov, I. N.; Potter, M. E.; Jones, C. W.; Lokitz, B. S. “Emerging Technologies for Lowering Atmospheric Carbon” Environmental Technology & Innovation7, 30-43 (2017). [DOI10.1016/j.eti.2016.12.001]
  41. Potter, M. E.; Pang, S. H.; Jones, C. W. “Adsorption Microcalorimetry of CO2 in Confined Aminopolymers Langmuir33, 117-124 (2017). [DOI: 10.1021/acs.langmuir.6b03793]​
  42. Moran, C. M.; Marti, R. M.; Hayes, S. E.; Walton, K. S. “Synthesis and Characterization of Aluminum Carbide-Derived Carbon with Residual Aluminum Based Nanoparticles” Carbon, 114, 482-495 (2017). [DOI:  10.1016/j.carbon.2016.11.083] ​
  43. Dutzer, M. R.; Mangarella, M. C.; Shott, J. A.; Dai, S.; Walton, K. S. “The Effects of Reactor Design on the Synthesis of Titanium Carbide-Derived Carbon” Chem. Eng. Sci.160, 191-199 (2017). [DOI: 10.1016/j.ces.2016.11.019]​
  44. Howe, J. D.; Morelock, C. R.; Jiao, Y.; Chapman, K. W.; Walton, K. S.; Sholl, D. S. “Understanding Structure, Metal Distribution, and Water Adsorption in Mixed-Metal MOF-74” J. Phys. Chem. C, 121, 627-635 (2017). [DOI: 10.1021/acs.jpcc.6b11719]​
  45. Zhang, D.; Dutzer, M. R.; Liang, T.; Fonseca, A. F.; Wu, Y.; Walton, K. S.; Sholl, D. S.; Farmahini, A. H.; Bhatia, S. K.; Sinnott, S. B. “Computational Investigation on CO2 Adsorption in Titanium Carbide-Derived Carbons with Residual Titanium” Carbon111, 741-751 (2017). [DOI: 10.1016/j.carbon.2016.10.037]​

  1. Heinen, J.; Burtch, N. C.; Walton, K. S.; Guerra, C. F.; Dubbeldam, D. “Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory" Chem. Eur. J., 22, 18045-18050 (2016). [DOI: 10.1002/chem.201603895
  2. Liu, F. J.; Huang, K.;Yoo, C.-J.; Okonkwo, C.; Tao, D.-J.; Jones, C. W.; Dai, S. “Facilely Synthesized Meso-Macroporous Polymer as Support of Poly(ethyleneimine) for Highly Efficient and Selective Capture of CO2Chem. Eng. J., 314, 466-476 (2017). [DOI: 10.1016/j.cej.2016.12.004]​
  3. Han, R.; Sholl. D.S. “Computational Model and Characterization of Stacking Faults in ZIF-8 Polymorphs” J. Phys. Chem. C, 120, 27380-27388 (2016). [DOI: 10.1021/acs.jpcc.6b09317]​
  4. Mounfield III, W. P.; Han, C.; Pang, S. H.; Tumuluri, U.; Jiao, Y.; Bhattacharyya, S.; Dutzer, M. R.; Nair, S.; Wu, Z.; Lively, R. P.; Sholl, D. S.; Walton, K. S. “Synergistic Effects of Water and SO2 on Degradation of MIL-125 in the Presence of Acid Gases” J. Phys. Chem. C, 120, 27230-27240 (2016). [DOI: 10.1021/acs.jpcc.6b09264]​
  5. Bhattacharyya, S.; Pang, S. H.; Dutzer, M. R.; Lively, R. P.; Walton, K. S.; Sholl, D. S.; Nair, S. “Interactions of SO2-Containing Acid Gases with ZIF-8: Structural Changes and Mechanistic Investigations” J. Phys. Chem. C, 120, 27221-27229​ (2016). [DOI: 10.1021/acs.jpcc.6b09197] ​
  6. Taifan, W.; Boily, J.-F.; Baltrusaitis, J. “Surface Chemistry of Carbon Dioxide Revisited” Surf. Sci. Rep., 71, 595-671 (2016). [DOI: 10.1016/j.surfrep.2016.09.001]
  7. Pang, S. H.; Han, C.; Sholl, D. S.; Jones, C. W.; Lively, R. P. "Facet-Specific Stability of ZIF-8 in the Presence of Acid Gases Dissolved in Aqueous Solutions" Chem. Mater., 28, 6960-6967​ (2016). [DOI: 10.1021/acs.chemmater.6b02643]​
  8. Liu, F. J.; Huang, K.; Ding, S.; Dai, S. “One-Step Synthesis of Nitrogen-Doped Graphene-Like Meso-Macroporous Carbons as Highly Efficient and Selective Absorbents for CO2 Capture” J. Mater. Chem. A, 4, 14567-14571​ (2016). [DOI: 10.1039/C6TA06583J]​
  9. Sanz-Pérez, E. S.; Murdock, C. R.; Didas, S. A.; Jones, C.W. “Direct Capture of CO2 from Ambient Air” Chem. Rev., 116, 11840-11876​ (2016).​ [DOI: ​10.1021/acs.chemrev.6b00173]
  10. Chen, M.; Straatsma, T. P.; Fang, Z.; Dixon, D. A. “A Structural and Electronic Property Study of (ZnO)n, n≤168: The Transition from Zinc Oxide Molecular Clusters to Ultra-Small Nanoparticles” J. Phys. Chem. C, 120, 20400-20418 (2016).​ [DOI: 10.1021/acs.jpcc.6b06730]
  11. Huang, K.; Liu, F. J.; Dai, S. “Solvothermal Synthesis of Hierarchically Nanoporous Organic Polymers with Tunable Nitrogen Functionality for Highly Selective Capture of CO2J. Mater. Chem. A, 4, 13063-13070 (2016). [DOI: 10.1039/C6TA04851J]​
  12. Zhang, F.; Yang, F.; Huang, J.; Sumpter, B. G.; Qiao, R. “Thermodynamics and Kinetics of Gas Storage in Porous Liquids” J. Phys. Chem. B, 120, 7195-7200 (2016). [DOI: 10.1021/acs.jpcb.6b04784]​​
  13. Taborga Claure, M.; Lee, L.-C.; Goh, J. W.; Gelbaum, L. T.; Agrawal, P. K.; Jones, C. W. "Assessing C3-C4 Alcohol Synthesis Pathways over a MgAl Oxide Supported K/MoS2 Catalyst via 13C2-Ethanol and 13C2-Ethylene Co-Feeds” J. Mol. Catal. A: Chem., 423, 224-232 (2016). [DOI: 10.1016/j.molcata.2016.06.025]​
  14. Zhu, G.; Hoffman, C. D.; Liu, Y.; Bhattacharyya, S.; Tumuluri, U.; Jue, M. L; Wu, Z.; Sholl, D. S.; Nair, S.; Jones, C. W.; Lively, R. P. “Engineering Porous Organic Cage Crystals with Increased Acid Gas Resistance” Chem. Eur. J., 22, 10743-10747 (2016). [DOI: 10.1002/chem.201601659]​
  15. Chai, S.-H., Liu, Z.-M., Huang, K., Tan, S., Dai, S. “Amine Functionalization of Microsized and Nanosized Mesoporous Carbons for Carbon Dioxide Capture” Ind. Eng. Chem. Res., 55, 7355-7361 (2016). [DOI: 10.1021/acs.iecr.6b00823]​
  16. Liang, T.; Ashton, M.; Choudhary, K.; Zhang, D.; Fonseca, A. F.; Revard, B. C.; Hennig, R. G.; Phillpot, S. R.; Sinnott, S. B.  “Properties of Ti/TiC Interfaces from Molecular Dynamics Simulations” J. Phys. Chem. C, 120, 12530-12538 (2016). [DOI: 10.1021/acs.jpcc.6b02763]​
  17. Mounfield III, W. P.; Taborga Claure, M.; Agrawal, P. K.; Jones, C. W; Walton, K. S. “Synergistic Effect of Mixed Oxide on the Adsorption of Ammonia with Metal-Organic Frameworks” Ind. Eng. Chem. Res., 55, 6492-6500 (2016). [DOI: 10.1021/acs.iecr.6b01045]​
  18. Huang, K.; Chai, S.-H., Mayes, R. T.; Tan, S.; Jones, C. W.; Dai, S. “Significantly Increasing Porosity of Mesoporous Carbon by NaNH2 Activation for Enhanced CO2 Adsorption” Microporous Mesoporous Mater., 230, 100-108 (2016). [DOI: 10.1016/j.micromeso.2016.04.041]​
  19. He, Y.; Ford, M. E.; Zhu, M.; Liu, Q.; Tumuluri, U.; Wu, Z.; Wachs, I. E. “Influence of Synthesis Method on Selective Catalytic Reduction (SCR) of NO by NH3 with V2O5-WO3/TiO2 Catalysts” Appl. Catal. B, 193, 141-150 (2016). [DOI: 10.1016/j.apcatb.2016.04.022]​
  20. ​Qu, C.; Jiao, Y.; Zhao, B.; Chen, D.; Zou, R.; Walton, K.S.; Liu, M. "Nickel-based Pillared MOFs for High-performance Supercapacitors: Design, Synthesis and Stability Study” Nano Energy, 26, 66-73 (2016). [DOI: 10.1016/j.nanoen.2016.04.003]​
  21. Lively, R. P.; Realff, M. J. “On Thermodynamic Separation Efficiency: Adsorption Processes” AIChE J., 62, 3699-3705 (2016). [DOI: 10.1002/aic.15269]​
  22. Tumuluri, U.; Rother, G.; Wu, Z. “Fundamental Understanding of Acid Gases Interaction with CeO2: From Surface Science to Practical Catalysis” Ind. Eng. Chem. Res., 55, 3909-3919 (2016). [DOI: 10.1021/acs.iecr.5b05014]​
  23. Carrillo, J.-M. Y.; Sakwa-Novak, M. A.; Holewinski, A.; Potter, M. E.; Rother, G.; Jones, C. W.; Sumpter, B. G. “Unraveling the Dynamics of Aminopolymer/Silica Composites” Langmuir, 32, 2617-2625 (2016). [DOI:​10.1021/acs.langmuir.5b04299]
  24. ​Mounfield III, W. P.; Tumuluri, U.; Jiao, Y.; Li, M.; Dai, S.; Wu, Z.; Walton, K. S. “Role of Defects and Metal Coordination on Adsorption of Acid Gases in MOFs and Metal Oxides: An In situ IR Spectroscopic Study” Microporous Mesoporous Mater., 227, 65-75 (2016).​ [DOI: 10.1016/j.micromeso.2016.02.023]
  25. Barkakaty, B; Browning, K. L.; Sumpter, B.; Uhrig, D.; Karpisova, I.; Harman, K. W.; Ivanov, I.; Messman, Hensley, D. K.; J. M.; Kilbey, S. M.; Lokitz, B. S. “Amidine-Functionalized Poly(2 vinyl-4,4-dimethylazlactone) for Selective and Efficient CO2 Fixing” Macromolecules, 49, 1523-1531 (2016).  [DOI: 10.1021/acs.macromol.5b02483]
  26. He, Y.; Ford, M. E.; Zhu, M.; Liu, Q.; Wu, Z.; Wachs, I. E. “Selective Catalytic Reduction of NO by NH3 with WO3-TiO2 Catalysts: Influence of Catalyst Synthesis Method” Appl. Catal. B- Environ., 188, 123-133. [DOI​: 10.1016/j.apcatb.2016.01.072]
  27. Fang, Z.; Thanthiriwatte, K. S.; Dixon, D. A.; Andrews, L.; Wang, X. “Properties of Cerium Hydroxides from Matrix Infrared Spectra and Electronic Structure Calculations” Inorg. Chem., 55, 1702-1714 (2016). [DOI: 10.1021/acs.inorgchem.5b02619]​
  28. Zhang, C.; Han, C.; Sholl, D. S.; Schmidt, J. R. “Computational Characterization of Defects in Metal-Organic Frameworks: Spontaneous and Water-induced Point Defects in ZIF-8” J. Phys. Chem. Lett., 7, 459-464 (2016).​ [DOI: 10.1021/acs.jpclett.5b02683]
  29. Fonseca, A. F.; Liang, T.; Zhang, D.; Choudhary, K.; Sinnott, S. B. “Probing the Accuracy of Reactive and Non-Reactive Force Fields to Describe Physical and Chemical Properties of Graphene-Oxide” Comp. Mater. Sci., 114, 236-243 (2016).​ [DOI: 10.1016/j.commatsci.2015.12.030]

  1. Pang, S. H.; Jue, M. L.; Leisen, J.; Jones, C. W.; Lively, R. P. “PIM-1 as a Solution-Processable “Molecular Basket” for CO2 Capture from Dilute Sources,” ACS Macro Lett., 4, 1415-1419 (2015). [DOI: 10.1021/acsmacrolett.5b00775]​
  2. Tumuluri, U.; Li, M.; Cook, B. G.; Sumpter, B. G.; Dai, S.; Wu, Z. “Surface Structure Dependence of SO2 Interaction with Ceria Nanocrystals with Well-Defined Surface Facets” J. Phys. Chem. C, 119, 28895-28905​ (2015).​ [DOI: 10.1021/acs.jpcc.5b07946]
  3. ​Jiao, Y.; Morelock, C. R.; Burtch, N. C.; Mounfield III, W. P.; Hungerford, J.; Walton, K. S. “Tuning the Kinetic Water Stability and Adsorption Interactions of Mg-MOF-74 by Partial Substitution with Co or Ni” Ind. Eng. Chem. Res., 54, 12408-12414 (2015). [DOI: 10.1021/acs.iecr.5b03843]
  4. ​Taborga Claure, M.; Morrill, M. R.; Goh, J. W.; Chai, S.-H.; Dai, S.; Agrawal, P. K.; Jones, C. W. "Insight into Reaction Pathways in CO Hydrogenation Reactions over K/MoS​2 Supported Catalysts via Alcohol/Olefin Co-Feed Experiments" Catal. Sci. Tech., 6, 1957-1966 (2016). [DOI: 10.1039/C5CY01587A]
  5. Kraemer, S.; Rondinone, A. J.; Tsai, Y.-T.; Schwartz, V.; Overbury, S. H.; Wu, Z. “Oxidative Dehydrogenation of Isobutane over Vanadia Catalysts Supported by Titania Nanoshapes” Catal. Today, 263, 84-90 (2016). [DOI: 10.1016/j.cattod.2015.09.049]​
  6. Burtch, N. C.; Walton, K. S. “Modulating Adsorption and Stability Properties in Pillared Metal Organic Frameworks: A Model System for Understanding Ligand Effects” Acc.Chem. Res., 48, 2850-2857 (2015). [DOI:10.1021/acs.accounts.5b00311]​
  7. Sakwa-Novak, M. A.; Tan, S.; Jones, C. W. ”Role of Additives in Composite PEI/Oxide CO2 Adsorbents: Enhancement in the Amine Efficiency of Supported PEI by PEG in CO2 Capture from Simulated Ambient Air” ACS Appl. Mater. Interfaces, 7, 24748-24759 (2015). [DOI: 10.1021/acsami.5b07545]
  8. Chen, M.; Straatsma, T. P.; Dixon, D. A. “Molecular and Dissociative Adsorption of Water on (TiO2)n Clusters, n = 1 to 4” J. Phys. Chem. A, 119, 11406-11421 (2015). [DOI: 10.1021/acs.jpca.5b07697]
  9. Huang, K.; Chai, S.-H.; Mayes, R. T.; Veith, G. M.; Browning, K. L.; Sakwa-Novak, M. A.; Potter, M. E.; Jones, C.W.; Wu, Y.-T.; Dai, S. “An Efficient Low-Temperature Route to Nitrogen-Doping and Activation of Mesoporous Carbon for CO2 Capture” Chem. Commun., 51, 17261-17264 (2015). [DOI: 10.1039/C5CC05619E]
  10. Li, M.; Tumuluri, U.; Wu, Z.; Dai, S. “Effect of Dopants on the Adsorption of Carbon Dioxide on Ceria Surfaces” ChemSusChem, 8, 3651-3660 (2015).​ [DOI: 10.1002/cssc.201500899]
  11. Walton, K. S.; Sholl, D. S. "Predicting Multicomponent Adsorption: 50 Years of the Ideal Adsorbed Solution Theory" AIChE J., 69, 2757-2762 (2015). [DOI: 10.1002/aic.14878
  12. Holewinski, A.; Sakwa-Novak, M. A.; Jones, C. W. “Linking CO2 Sorption Performance to Polymer Morphology in Aminopolymer/Silica Composites through Neutron Scattering” J. Am. Chem. Soc., 137, 11749-11759 (2015). [DOI: 10.1021/jacs.5b06823​] 
  13. Sholl, D. S.; Lively, R. P. "Defects in Metal-Organic Frameworks - Challenge or Opportunity?" J. Phys. Chem. Lett., 6, 3437-3444 (2015). [DOI: 10.1021/acs.jpclett.5b01135]
  14. Sakwa-Novak​, M. A.; Holewinski, A.; Hoyt, C. B.; Yoo, C.-J.; Chai, S.-H.; Dai, S.; Jones, C. W. “Probing the Role of Zr Addition vs. Textural Properties in Enhancement of CO2 Adsorption Performance in Silica/PEI Composite Sorbents” Langmuir, 31, 9356-9365 (2015). [DOI: 10.1021/acs.langmuir.5b02114]
  15. Rezaei, F.; Rownaghi, A. A.; Monjezi, S.; Lively, R. P.; Jones, C. W. "SOx/NOx Removal from Flue Gas Streams by Solid Adsorbents: A Review of Current Challenges and Future Directions" Energy Fuels, 29, 5467-5486 (2015). [DOI: 10.1021/acs.energyfuels.5b01286]
  16. Farmahini, A.; Sholl, D. S.; Bhatia, S. K. "Fluorinated Carbide-Derived Carbon: More Hydrophilic, Yet Apparently More Hydrophobic" J. Am. Chem. Soc., 137, 5969-5979 (2015). [DOI: 10.1021/jacs.5b01105]
  17. Nie, X.; Kulkarni, A.; Sholl, D. S. "Computational Prediction of Metal Organic Frameworks Suitable for Molecular Infiltration as a Route to Development of Conductive Materials" J. Phys. Chem. Lett., 6, 1586-1591 (2015). [DOI: 10.1021/acs.jpclett.5b00298]
  18. Taborga Claure, M.; Chai, S.-H.; Dai, S.; Unocic, K.; Alamgir, F. M.; Agrawal, P. K.; Jones, C. W. "Tuning of Higher Alcohol Selectivity and Productivity in CO Hydrogenation Reactions over K/MoS​2 Domains Supported on Mesoporous Activated Carbon and Mixed MgAl Oxide" J. Catal., 324, 88-97 (2015). [DOI: 10.1016/jcat.2015.01.015]
Map of Georgia Tech

Georgia Institute of Technology
North Avenue, Atlanta, GA 30332
Phone: 404-894-2000