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David S. Sholl, Ph.D - Publications

Affiliations: 
2008 Carnegie Mellon University, Pittsburgh, PA 
 2008- School of Chemical & Biomolecular Engineering Georgia Institute of Technology, Atlanta, GA 
Area:
Transport Through Nanoporous Materials, Chiral Surface Chemistry
Website:
http://www.chbe.gatech.edu/faculty/sholl
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344 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Ganesan A, Metz PC, Thyagarajan R, Chang Y, Purdy SC, Jayachandrababu KC, Page K, Sholl DS, Nair S. Structural and Adsorption Properties of ZIF-8-7 Hybrid Materials Synthesized by Acid Gas-Assisted and Routes. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 127: 23956-23965. PMID 38115817 DOI: 10.1021/acs.jpcc.3c06334  0.507
2023 Ganesan A, Leisen J, Thyagarajan R, Sholl DS, Nair S. Hierarchical ZIF-8 Materials via Acid Gas-Induced Defect Sites: Synthesis, Characterization, and Functional Properties. Acs Applied Materials & Interfaces. 15: 40623-40632. PMID 37595023 DOI: 10.1021/acsami.3c08344  0.794
2022 Cui K, Nair S, Sholl DS, Schmidt JR. Kinetic Model of Acid Gas Induced Defect Propagation in Zeolitic Imidazolate Frameworks. The Journal of Physical Chemistry Letters. 6541-6548. PMID 35829725 DOI: 10.1021/acs.jpclett.2c01516  0.465
2022 Osterrieth JWM, Rampersad J, Madden D, Rampal N, Skoric L, Connolly B, Allendorf MD, Stavila V, Snider JL, Ameloot R, Marreiros J, Ania C, Azevedo D, Vilarrasa-Garcia E, Santos BF, ... ... Sholl DS, et al. How Reproducible are Surface Areas Calculated from the BET Equation? Advanced Materials (Deerfield Beach, Fla.). e2201502. PMID 35603497 DOI: 10.1002/adma.202201502  0.482
2022 Chang CW, Borne I, Lawler RM, Yu Z, Jang SS, Lively RP, Sholl DS. Accelerating Solvent Selection for Type II Porous Liquids. Journal of the American Chemical Society. PMID 35170940 DOI: 10.1021/jacs.1c13049  0.522
2022 Korde A, Min B, Kapaca E, Knio O, Nezam I, Wang Z, Leisen J, Yin X, Zhang X, Sholl DS, Zou X, Willhammar T, Jones CW, Nair S. Single-walled zeolitic nanotubes. Science (New York, N.Y.). 375: 62-66. PMID 34990247 DOI: 10.1126/science.abg3793  0.379
2020 Park J, Agrawal M, Sava Gallis DF, Harvey JA, Greathouse JA, Sholl DS. Impact of intrinsic framework flexibility for selective adsorption of sarin in non-aqueous solvents using metal-organic frameworks. Physical Chemistry Chemical Physics : Pccp. PMID 32149288 DOI: 10.1039/C9Cp06788D  0.399
2020 Gharagheizi F, Tang D, Sholl DS. Selecting Adsorbents to Separate Diverse Near-Azeotropic Chemicals The Journal of Physical Chemistry C. 124: 3664-3670. DOI: 10.1021/Acs.Jpcc.9B10955  0.381
2020 Han C, Yang Y, Sholl DS. Quantitatively Predicting Impact of Structural Flexibility on Molecular Diffusion in Small Pore Metal-Organic Frameworks – A Molecular Dynamics Study of Hypothetical ZIF-8 Polymorphs Journal of Physical Chemistry C. DOI: 10.1021/Acs.Jpcc.0C05942  0.348
2020 Knio O, Fang H, Boulfelfel SE, Nair S, Sholl DS. Molecular Dynamics Investigation of Surface Resistances in Zeolite Nanosheets Journal of Physical Chemistry C. 124: 15241-15252. DOI: 10.1021/Acs.Jpcc.0C03572  0.499
2020 Lyndon R, You W, Ma Y, Bacsa J, Gong Y, Stangland EE, Walton KS, Sholl DS, Lively RP. Tuning the Structures of Metal–Organic Frameworks via a Mixed-Linker Strategy for Ethylene/Ethane Kinetic Separation Chemistry of Materials. 32: 3715-3722. DOI: 10.1021/Acs.Chemmater.9B04177  0.318
2020 Thyagarajan R, Sholl DS. A Database of Porous Rigid Amorphous Materials Chemistry of Materials. DOI: 10.1021/Acs.Chemmater.0C03057  0.311
2020 Shih C, Park J, Sholl DS, Realff MJ, Yajima T, Kawajiri Y. Hierarchical Bayesian estimation for adsorption isotherm parameter determination Chemical Engineering Science. 214: 115435. DOI: 10.1016/J.Ces.2019.115435  0.301
2019 Fang H, Findley J, Muraro G, Ravikovitch PI, Sholl DS. A Strong Test of Atomically-detailed Models of Molecular Adsorption in Zeolites Using Multi-laboratory Experimental Data for CO2 Adsorption in Ammonium ZSM-5. The Journal of Physical Chemistry Letters. PMID 31854996 DOI: 10.1021/Acs.Jpclett.9B02986  0.371
2019 Agrawal M, Boulfelfel SE, Sava Gallis DF, Greathouse JA, Sholl DS. Determining Diffusion Coefficients of Chemical Warfare Agents in Metal-Organic Frameworks. The Journal of Physical Chemistry Letters. PMID 31750662 DOI: 10.1021/Acs.Jpclett.9B03119  0.374
2019 Agrawal M, Sholl DS. Effect of intrinsic flexibility on adsorption properties of metal-organic frameworks at dilute and non-dilute loadings. Acs Applied Materials & Interfaces. PMID 31333011 DOI: 10.1021/Acsami.9B10622  0.397
2019 Jayachandrababu KC, Chiang Y, Zhang F, Korde A, Han R, Bhattacharyya S, Sholl DS, Nair S. Synthesizing New Hybrid Zeolitic Imidazolate Frameworks by Controlled Demolition and Reconstruction Acs Materials Letters. 1: 447-451. DOI: 10.1021/acsmaterialslett.9b00211  0.38
2019 Sun J, Fang H, Ravikovitch PI, Sholl DS. Understanding Dealumination Mechanisms in Protonic and Cationic Zeolites The Journal of Physical Chemistry C. 124: 668-676. DOI: 10.1021/Acs.Jpcc.9B09693  0.302
2019 Hyla AS, Fang H, Boulfelfel SE, Muraro G, Paur C, Strohmaier K, Ravikovitch PI, Sholl DS. Significant Temperature Dependence of the Isosteric Heats of Adsorption of Gases in Zeolites Demonstrated by Experiments and Molecular Simulations The Journal of Physical Chemistry C. 123: 20405-20412. DOI: 10.1021/Acs.Jpcc.9B05758  0.353
2019 Tang D, Kupgan G, Colina CM, Sholl DS. Rapid Prediction of Adsorption Isotherms of a Diverse Range of Molecules in Hyper-Cross-Linked Polymers The Journal of Physical Chemistry C. 123: 17884-17893. DOI: 10.1021/Acs.Jpcc.9B04413  0.329
2019 Pimentel BR, Jue ML, Zhou E, Verploegh RJ, Leisen J, Sholl DS, Lively RP. Sorption and Transport of Vapors in ZIF-11: Adsorption, Diffusion, and Linker Flexibility Journal of Physical Chemistry C. DOI: 10.1021/Acs.Jpcc.9B02192  0.387
2019 Verploegh RJ, Kulkarni A, Boulfelfel SE, Haydak JC, Tang D, Sholl DS. Screening Diffusion of Small Molecules in Flexible Zeolitic Imidazolate Frameworks Using a DFT-Parameterized Force Field The Journal of Physical Chemistry C. 123: 9153-9167. DOI: 10.1021/Acs.Jpcc.9B00733  0.356
2019 Han R, Tymińska N, Schmidt JR, Sholl DS. Propagation of Degradation-Induced Defects in Zeolitic Imidazolate Frameworks The Journal of Physical Chemistry C. 123: 6655-6666. DOI: 10.1021/Acs.Jpcc.9B00304  0.549
2019 Bhattacharyya S, Han R, Joshi JN, Zhu G, Lively RP, Walton KS, Sholl DS, Nair S. Stability of Zeolitic Imidazolate Frameworks in NO2 The Journal of Physical Chemistry C. 123: 2336-2346. DOI: 10.1021/Acs.Jpcc.8B11377  0.52
2019 Tang H, Fang H, Duan Y, Sholl DS. Predictions of Hg0 and HgCl2 Adsorption Properties in UiO-66 from Flue Gas Using Molecular Simulations The Journal of Physical Chemistry C. 123: 5972-5979. DOI: 10.1021/Acs.Jpcc.8B11268  0.38
2019 Bhattacharyya S, Sholl DS, Nair S. Quantitative Correlations for the Durability of Zeolitic Imidazolate Frameworks in Humid SO2 Industrial & Engineering Chemistry Research. 59: 245-252. DOI: 10.1021/Acs.Iecr.9B05787  0.513
2019 Park J, Rubiera Landa HO, Kawajiri Y, Realff MJ, Lively RP, Sholl DS. How Well Do Approximate Models of Adsorption-Based CO2 Capture Processes Predict Results of Detailed Process Models? Industrial & Engineering Chemistry Research. 59: 7097-7108. DOI: 10.1021/Acs.Iecr.9B05363  0.359
2018 Han C, Verploegh RJ, Sholl DS. Assessing the impact of point defects on molecular diffusion in ZIF-8 using molecular simulations. The Journal of Physical Chemistry Letters. PMID 29936838 DOI: 10.1021/Acs.Jpclett.8B01749  0.346
2018 Tang D, Wu Y, Verploegh R, Sholl D. Efficiently Exploring Adsorption Space to Identify Privileged Adsorbents for Chemical Separations of a Diverse Set of Molecules. Chemsuschem. PMID 29624911 DOI: 10.1002/Cssc.201702289  0.38
2018 Agrawal M, Sava Gallis DF, Greathouse JA, Sholl DS. How Useful Are Common Simulants of Chemical Warfare Agents at Predicting Adsorption Behavior? The Journal of Physical Chemistry C. 122: 26061-26069. DOI: 10.1021/Acs.Jpcc.8B08856  0.358
2018 You W, Liu Y, Howe JD, Tang D, Sholl DS. Tuning Binding Tendencies of Small Molecules in Metal–Organic Frameworks with Open Metal Sites by Metal Substitution and Linker Functionalization The Journal of Physical Chemistry C. 122: 27486-27494. DOI: 10.1021/Acs.Jpcc.8B08855  0.349
2018 Zhang D, Jing X, Sholl DS, Sinnott SB. Molecular Simulation of Capture of Sulfur-Containing Gases by Porous Aromatic Frameworks The Journal of Physical Chemistry C. 122: 18456-18467. DOI: 10.1021/Acs.Jpcc.8B03767  0.381
2018 Findley JM, Ravikovitch PI, Sholl DS. The Effect of Aluminum Short-Range Ordering on Carbon Dioxide Adsorption in Zeolites The Journal of Physical Chemistry C. 122: 12332-12340. DOI: 10.1021/Acs.Jpcc.8B03475  0.348
2018 Fang H, Awati R, Boulfelfel SE, Ravikovitch PI, Sholl DS. First-Principles-Derived Force Fields for CH4 Adsorption and Diffusion in Siliceous Zeolites The Journal of Physical Chemistry C. 122: 12880-12891. DOI: 10.1021/Acs.Jpcc.8B03267  0.378
2018 You W, Liu Y, Howe JD, Sholl DS. Competitive Binding of Ethylene, Water, and Carbon Monoxide in Metal–Organic Framework Materials with Open Cu Sites The Journal of Physical Chemistry C. 122: 8960-8966. DOI: 10.1021/Acs.Jpcc.8B00909  0.346
2018 Verploegh RJ, Wu Y, Boulfelfel SE, Sholl DS. Quantitative Predictions of Molecular Diffusion in Binary Mixed-Linker Zeolitic Imidazolate Frameworks Using Molecular Simulations The Journal of Physical Chemistry C. 122: 5627-5638. DOI: 10.1021/Acs.Jpcc.8B00781  0.381
2018 Han C, Zhang C, Tymińska N, Schmidt JR, Sholl DS. Insights into the Stability of Zeolitic Imidazolate Frameworks in Humid Acidic Environments from First-Principles Calculations The Journal of Physical Chemistry C. 122: 4339-4348. DOI: 10.1021/Acs.Jpcc.7B12058  0.601
2018 Darunte LA, Sen T, Bhawanani C, Walton KS, Sholl DS, Realff MJ, Jones CW. Moving Beyond Adsorption Capacity in Design of Adsorbents for CO2 Capture from Ultradilute Feeds: Kinetics of CO2 Adsorption in Materials with Stepped Isotherms Industrial & Engineering Chemistry Research. 58: 366-377. DOI: 10.1021/Acs.Iecr.8B05042  0.355
2018 Knio O, Medford AJ, Nair S, Sholl DS. Database of Computation-Ready 2D Zeolitic Slabs Chemistry of Materials. 31: 353-364. DOI: 10.1021/Acs.Chemmater.8B03290  0.554
2018 Bhattacharyya S, Han R, Kim W, Chiang Y, Jayachandrababu KC, Hungerford JT, Dutzer MR, Ma C, Walton KS, Sholl DS, Nair S. Acid Gas Stability of Zeolitic Imidazolate Frameworks: Generalized Kinetic and Thermodynamic Characteristics Chemistry of Materials. 30: 4089-4101. DOI: 10.1021/Acs.Chemmater.8B01394  0.527
2017 Jayachandrababu KC, Bhattacharyya S, Chiang Y, Sholl DS, Nair S. Recovery of Acid Gas-Degraded Zeolitic Imidazolate Frameworks by Solvent-Assisted Crystal Redemption (SACRed). Acs Applied Materials & Interfaces. PMID 28949125 DOI: 10.1021/Acsami.7B11686  0.52
2017 Li GK, Shang J, Gu Q, Awati RV, Jensen N, Grant A, Zhang X, Sholl DS, Liu JZ, Webley PA, May EF. Temperature-regulated guest admission and release in microporous materials. Nature Communications. 8: 15777. PMID 28598429 DOI: 10.1038/Ncomms15777  0.358
2017 Verploegh RJ, Wu Y, Sholl DS. Lattice-Gas Modeling of Adsorbate Diffusion in Mixed-Linker Zeolitic Imidazolate Frameworks: Effect of Local Imidazolate Ordering. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 28594184 DOI: 10.1021/Acs.Langmuir.7B01409  0.355
2017 Darunte LA, Terada Y, Murdock CR, Walton KS, Sholl DS, Jones CW. Monolith Supported Amine Functionalized Mg2(dobpdc) Adsorbents for CO2 Capture. Acs Applied Materials & Interfaces. PMID 28440615 DOI: 10.1021/Acsami.7B02035  0.372
2017 Jayachandrababu KC, Sholl DS, Nair S. Structural and Mechanistic Differences in Mixed-Linker Zeolitic Imidazolate Framework Synthesis by Solvent Assisted Linker Exchange (SALE) and de novo Routes. Journal of the American Chemical Society. PMID 28388071 DOI: 10.1021/Jacs.7B01660  0.544
2017 Howe JD, Liu Y, Flores L, Dixon DA, Sholl DS. Acid gas adsorption on metal-organic framework nanosheets as a model of an 'all-surface' material. Journal of Chemical Theory and Computation. PMID 28221797 DOI: 10.1021/Acs.Jctc.7B00041  0.411
2017 Park J, Lively RP, Sholl DS. Establishing upper bounds on CO2 swing capacity in sub-ambient pressure swing adsorption via molecular simulation of metal–organic frameworks Journal of Materials Chemistry A. 5: 12258-12265. DOI: 10.1039/C7Ta02916K  0.313
2017 Bhattacharyya S, Jayachandrababu KC, Chiang Y, Sholl DS, Nair S. Butanol Separation from Humid CO2-Containing Multicomponent Vapor Mixtures by Zeolitic Imidazolate Frameworks Acs Sustainable Chemistry & Engineering. 5: 9467-9476. DOI: 10.1021/Acssuschemeng.7B02604  0.522
2017 Tumuluri U, Howe JD, Mounfield WP, Li M, Chi M, Hood ZD, Walton KS, Sholl DS, Dai S, Wu Z. Effect of Surface Structure of TiO2 Nanoparticles on CO2 Adsorption and SO2 Resistance Acs Sustainable Chemistry & Engineering. 5: 9295-9306. DOI: 10.1021/Acssuschemeng.7B02295  0.339
2017 Agrawal M, Bhattacharyya S, Huang Y, Jayachandrababu KC, Murdock CR, Bentley JA, Rivas-Cardona A, Mertens MM, Walton KS, Sholl DS, Nair S. Liquid-Phase Multicomponent Adsorption and Separation of Xylene Mixtures by Flexible MIL-53 Adsorbents The Journal of Physical Chemistry C. 122: 386-397. DOI: 10.1021/Acs.Jpcc.7B09105  0.57
2017 Jiao Y, Liu Y, Zhu G, Hungerford JT, Bhattacharyya S, Lively RP, Sholl DS, Walton KS. Heat-Treatment of Defective UiO-66 from Modulated Synthesis: Adsorption and Stability Studies The Journal of Physical Chemistry C. 121: 23471-23479. DOI: 10.1021/Acs.Jpcc.7B07772  0.36
2017 Marti RM, Howe JD, Morelock CR, Conradi MS, Walton KS, Sholl DS, Hayes SE. CO2 Dynamics in Pure and Mixed-Metal MOFs with Open Metal Sites The Journal of Physical Chemistry C. 121: 25778-25787. DOI: 10.1021/Acs.Jpcc.7B07179  0.303
2017 Demir H, Walton KS, Sholl DS. Computational Screening of Functionalized UiO-66 Materials for Selective Contaminant Removal from Air The Journal of Physical Chemistry C. 121: 20396-20406. DOI: 10.1021/Acs.Jpcc.7B07079  0.364
2017 Wu Y, Tang D, Verploegh RJ, Xi H, Sholl DS. Impacts of Gas Impurities from Pipeline Natural Gas on Methane Storage in Metal–Organic Frameworks during Long-Term Cycling The Journal of Physical Chemistry C. 121: 15735-15745. DOI: 10.1021/Acs.Jpcc.7B03459  0.346
2017 Zhu G, Liu Y, Flores L, Lee ZR, Jones CW, Dixon DA, Sholl DS, Lively RP. Formation Mechanisms and Defect Engineering of Imine-Based Porous Organic Cages Chemistry of Materials. 30: 262-272. DOI: 10.1021/Acs.Chemmater.7B04323  0.311
2017 Park J, Howe JD, Sholl DS. How Reproducible Are Isotherm Measurements in Metal–Organic Frameworks? Chemistry of Materials. 29: 10487-10495. DOI: 10.1021/Acs.Chemmater.7B04287  0.361
2017 Kim W, So J, Choi S, Liu Y, Dixit RS, Sievers C, Sholl DS, Nair S, Jones CW. Hierarchical Ga-MFI Catalysts for Propane Dehydrogenation Chemistry of Materials. 29: 7213-7222. DOI: 10.1021/Acs.Chemmater.7B01566  0.507
2017 Wasio NA, Murphy CJ, Patel DA, Wei D, Sholl DS, Sykes ECH. Towards the directional transport of molecules on surfaces Tetrahedron. 73: 4858-4863. DOI: 10.1016/J.Tet.2017.06.032  0.335
2017 Walton KS, Sholl DS. Research Challenges in Avoiding “Showstoppers” in Developing Materials for Large-Scale Energy Applications Joule. 1: 208-211. DOI: 10.1016/J.Joule.2017.06.005  0.303
2017 Choi S, Kim W, So J, Moore JS, Liu Y, Dixit RS, Pendergast JG, Sievers C, Sholl DS, Nair S, Jones CW. Propane dehydrogenation catalyzed by gallosilicate MFI zeolites with perturbed acidity Journal of Catalysis. 345: 113-123. DOI: 10.1016/J.Jcat.2016.11.017  0.497
2017 Zhang D, Dutzer MR, Liang T, Fonseca AF, Wu Y, Walton KS, Sholl DS, Farmahini AH, Bhatia SK, Sinnott SB. Computational investigation on CO2 adsorption in titanium carbide-derived carbons with residual titanium Carbon. 111: 741-751. DOI: 10.1016/J.Carbon.2016.10.037  0.349
2017 Choi S, Sholl DS, Nair S, Moore JS, Liu Y, Dixit RS, Pendergast JG. Modeling and process simulation of hollow fiber membrane reactor systems for propane dehydrogenation Aiche Journal. 63: 4519-4531. DOI: 10.1002/Aic.15785  0.484
2016 Kim SJ, Tan S, Taborga Claure M, Briones Gil L, More KL, Liu Y, Moore JS, Dixit RS, Pendergast JG, Sholl DS, Jones CW, Nair S. One-Step Synthesis of Zeolite Membranes Containing Catalytic Metal Nanoclusters. Acs Applied Materials & Interfaces. PMID 27574979 DOI: 10.1021/Acsami.6B06576  0.509
2016 Zhu G, Hoffman CD, Liu Y, Bhattacharayya S, Tumuluri U, Jue ML, Wu Z, Sholl DS, Nair S, Jones CW, Lively R. Engineering Porous Organic Cage Crystals with Increased Acid Gas Resistance. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27253350 DOI: 10.1002/Chem.201601659  0.486
2016 Jayachandrababu KC, Verploegh RJ, Leisen J, Nieuwendaal RC, Sholl DS, Nair S. Structure Elucidation of Mixed-Linker Zeolitic Imidazolate Frameworks by Solid-State 1H CRAMPS NMR Spectroscopy and Computational Modeling. Journal of the American Chemical Society. PMID 27213216 DOI: 10.1021/Jacs.6B02754  0.544
2016 Zhang C, Han C, Sholl DS, Schmidt JR. Computational Characterization of Defects in Metal-Organic Frameworks: Spontaneous and Water-Induced Point Defects in ZIF-8. The Journal of Physical Chemistry Letters. PMID 26771275 DOI: 10.1021/Acs.Jpclett.5B02683  0.595
2016 Darunte LA, Oetomo AD, Walton KS, Sholl DS, Jones CW. Direct Air Capture of CO2 Using Amine Functionalized MIL-101(Cr) Acs Sustainable Chemistry & Engineering. 4: 5761-5768. DOI: 10.1021/Acssuschemeng.6B01692  0.346
2016 Tan S, Hu B, Kim WG, Pang SH, Moore JS, Liu Y, Dixit RS, Pendergast JG, Sholl DS, Nair S, Jones CW. Propane Dehydrogenation over Alumina-Supported Iron/Phosphorus Catalysts: Structural Evolution of Iron Species Leading to High Activity and Propylene Selectivity Acs Catalysis. 6: 5673-5683. DOI: 10.1021/Acscatal.6B01286  0.483
2016 Howe JD, Morelock CR, Jiao Y, Chapman KW, Walton KS, Sholl DS. Understanding Structure, Metal Distribution, and Water Adsorption in Mixed-Metal MOF-74 The Journal of Physical Chemistry C. 121: 627-635. DOI: 10.1021/Acs.Jpcc.6B11719  0.348
2016 Han R, Sholl DS. Computational Model and Characterization of Stacking Faults in ZIF-8 Polymorphs The Journal of Physical Chemistry C. 120: 27380-27388. DOI: 10.1021/Acs.Jpcc.6B09317  0.301
2016 Mounfield WP, Han C, Pang SH, Tumuluri U, Jiao Y, Bhattacharyya S, Dutzer MR, Nair S, Wu Z, Lively RP, Sholl DS, Walton KS. Synergistic Effects of Water and SO2 on Degradation of MIL-125 in the Presence of Acid Gases The Journal of Physical Chemistry C. 120: 27230-27240. DOI: 10.1021/Acs.Jpcc.6B09264  0.494
2016 Bhattacharyya S, Pang SH, Dutzer MR, Lively RP, Walton KS, Sholl DS, Nair S. Interactions of SO2-Containing Acid Gases with ZIF-8: Structural Changes and Mechanistic Investigations The Journal of Physical Chemistry C. 120: 27221-27229. DOI: 10.1021/Acs.Jpcc.6B09197  0.521
2016 Kulkarni AR, Sholl DS. Screening of Copper Open Metal Site MOFs for Olefin/Paraffin Separations Using DFT-Derived Force Fields The Journal of Physical Chemistry C. 120: 23044-23054. DOI: 10.1021/Acs.Jpcc.6B07493  0.379
2016 Gee JA, Zhang K, Bhattacharyya S, Bentley J, Rungta M, Abichandani JS, Sholl DS, Nair S. Computational Identification and Experimental Evaluation of Metal-Organic Frameworks for Xylene Enrichment Journal of Physical Chemistry C. 120: 12075-12082. DOI: 10.1021/Acs.Jpcc.6B03349  0.551
2016 Camp JS, Sholl DS. Transition State Theory Methods to Measure Diffusion in Flexible Nanoporous Materials: Application to a Porous Organic Cage Crystal Journal of Physical Chemistry C. 120: 1110-1120. DOI: 10.1021/Acs.Jpcc.5B11111  0.394
2016 Gee JA, Sholl DS. Effect of Framework Flexibility on C8 Aromatic Adsorption at High Loadings in Metal-Organic Frameworks Journal of Physical Chemistry C. 120: 370-376. DOI: 10.1021/Acs.Jpcc.5B10260  0.391
2016 Bentley J, Foo GS, Rungta M, Sangar N, Sievers C, Sholl DS, Nair S. Effects of open metal site availability on adsorption capacity and olefin/paraffin selectivity in the metal-organic framework Cu3(BTC)2 Industrial and Engineering Chemistry Research. 55: 5043-5053. DOI: 10.1021/Acs.Iecr.6B00774  0.546
2016 Nazarian D, Camp JS, Chung YG, Snurr RQ, Sholl DS. Large-Scale Refinement of Metal−Organic Framework Structures Using Density Functional Theory Chemistry of Materials. 29: 2521-2528. DOI: 10.1021/Acs.Chemmater.6B04226  0.362
2016 Pang SH, Han C, Sholl DS, Jones CW, Lively RP. Facet-specific stability of ZIF-8 in the presence of acid gases dissolved in aqueous solutions Chemistry of Materials. 28: 6960-6967. DOI: 10.1021/Acs.Chemmater.6B02643  0.383
2016 Kim SJ, Liu Y, Moore JS, Dixit RS, Pendergast JG, Sholl D, Jones CW, Nair S. Thin Hydrogen-Selective SAPO-34 Zeolite Membranes for Enhanced Conversion and Selectivity in Propane Dehydrogenation Membrane Reactors Chemistry of Materials. 28: 4397-4402. DOI: 10.1021/Acs.Chemmater.6B01458  0.497
2016 Fang H, Kulkarni A, Kamakoti P, Awati R, Ravikovitch PI, Sholl DS. Identification of High-CO2-Capacity Cationic Zeolites by Accurate Computational Screening Chemistry of Materials. 28: 3887-3896. DOI: 10.1021/Acs.Chemmater.6B01132  0.77
2016 Nazarian D, Camp JS, Sholl DS. A Comprehensive Set of High-Quality Point Charges for Simulations of Metal-Organic Frameworks Chemistry of Materials. 28: 785-793. DOI: 10.1021/Acs.Chemmater.5B03836  0.32
2016 Darunte LA, Walton KS, Sholl DS, Jones CW. CO2 capture via adsorption in amine-functionalized sorbents Current Opinion in Chemical Engineering. 12: 82-90. DOI: 10.1016/J.Coche.2016.03.002  0.348
2016 Tan S, Kim SJ, Moore JS, Liu Y, Dixit RS, Pendergast JG, Sholl DS, Nair S, Jones CW. Propane Dehydrogenation over In2O3-Ga2O3-Al2O3 Mixed Oxides Chemcatchem. 8: 214-221. DOI: 10.1002/Cctc.201500916  0.495
2015 Verploegh RJ, Nair S, Sholl DS. Temperature and Loading-Dependent Diffusion of Light Hydrocarbons in ZIF-8 as Predicted Through Fully Flexible Molecular Simulations. Journal of the American Chemical Society. PMID 26606267 DOI: 10.1021/Jacs.5B08746  0.552
2015 Sholl DS, Lively RP. Defects in Metal-Organic Frameworks: Challenge or Opportunity? The Journal of Physical Chemistry Letters. 3437-3444. PMID 26268796 DOI: 10.1021/Acs.Jpclett.5B01135  0.318
2015 Nie X, Kulkarni A, Sholl DS. Computational Prediction of Metal Organic Frameworks Suitable for Molecular Infiltration as a Route to Development of Conductive Materials. The Journal of Physical Chemistry Letters. 6: 1586-91. PMID 26263318 DOI: 10.1021/Acs.Jpclett.5B00298  0.352
2015 Kulkarni AR, Sholl DS. DFT-Derived Force Fields for Modeling Hydrocarbon Adsorption in MIL-47(V). Langmuir : the Acs Journal of Surfaces and Colloids. 31: 8453-68. PMID 26158777 DOI: 10.1021/Acs.Langmuir.5B01193  0.367
2015 Farmahini AH, Sholl DS, Bhatia SK. Fluorinated carbide-derived carbon: more hydrophilic, yet apparently more hydrophobic. Journal of the American Chemical Society. 137: 5969-79. PMID 25909685 DOI: 10.1021/Jacs.5B01105  0.377
2015 Eum K, Jayachandrababu KC, Rashidi F, Zhang K, Leisen J, Graham S, Lively RP, Chance RR, Sholl DS, Jones CW, Nair S. Highly tunable molecular sieving and adsorption properties of mixed-linker zeolitic imidazolate frameworks. Journal of the American Chemical Society. 137: 4191-7. PMID 25774460 DOI: 10.1021/Jacs.5B00803  0.55
2015 Murphy CJ, Shi X, Jewell AD, McGuire AF, Bellisario DO, Baber AE, Tierney HL, Lewis EA, Sholl DS, Sykes EC. Impact of branching on the supramolecular assembly of thioethers on Au(111). The Journal of Chemical Physics. 142: 101915. PMID 25770504 DOI: 10.1063/1.4907270  0.313
2015 Demir H, Greathouse JA, Staiger CL, Perry JJ, Allendorf MD, Sholl DS. DFT-based force field development for noble gas adsorption in metal organic frameworks Journal of Materials Chemistry A. 3: 23539-23548. DOI: 10.1039/C5Ta06201B  0.372
2015 Simon CM, Kim J, Gomez-Gualdron DA, Camp JS, Chung YG, Martin RL, Mercado R, Deem MW, Gunter D, Haranczyk M, Sholl DS, Snurr RQ, Smit B. The materials genome in action: Identifying the performance limits for methane storage Energy and Environmental Science. 8: 1190-1199. DOI: 10.1039/C4Ee03515A  0.309
2015 Evans JD, Huang DM, Hill MR, Sumby CJ, Sholl DS, Thornton AW, Doonan CJ. Molecular design of amorphous porous organic cages for enhanced gas storage Journal of Physical Chemistry C. 119: 7746-7754. DOI: 10.1021/Jp512944R  0.317
2015 Chandrasekhar N, Sholl DS. Large-Scale Computational Screening of Binary Intermetallics for Membrane-Based Hydrogen Separation Journal of Physical Chemistry C. 119: 26319-26326. DOI: 10.1021/Acs.Jpcc.5B08536  0.356
2015 Awati RV, Ravikovitch PI, Sholl DS. Efficient Calculation of Gas Diffusivity in Single-Component and Binary Mixtures of Spherical Adsorbates in Flexible 8MR Zeolites Journal of Physical Chemistry C. 119: 16596-16605. DOI: 10.1021/Acs.Jpcc.5B03239  0.369
2015 Gee JA, Sholl DS. Prediction of Adsorption Properties of Cyclic Hydrocarbons in MOFs Using DFT-Derived Force Fields Journal of Physical Chemistry C. 119: 16920-16926. DOI: 10.1021/Acs.Jpcc.5B03147  0.367
2015 Zhu R, Hao S, Sholl DS. Selection of surface coatings for high H2 permeability group 5 metal membranes using first-principles calculations Journal of Physical Chemistry C. 119: 7848-7855. DOI: 10.1021/Acs.Jpcc.5B02164  0.342
2015 Boulfelfel SE, Ravikovitch PI, Sholl DS. Modeling Diffusion of Linear Hydrocarbons in Silica Zeolite LTA Using Transition Path Sampling Journal of Physical Chemistry C. 119: 15643-15653. DOI: 10.1021/Acs.Jpcc.5B01633  0.306
2015 Tana S, Gil LB, Subramanian N, Sholl DS, Nair S, Jones CW, Moore JS, Liu Y, Dixit RS, Pendergast JG. Catalytic propane dehydrogenation over In2O3-Ga2O3 mixed oxides Applied Catalysis a: General. 498: 167-175. DOI: 10.1016/J.Apcata.2015.03.020  0.504
2015 Walton KS, Sholl DS. Predicting multicomponent adsorption: 50 years of the ideal adsorbed solution theory Aiche Journal. 61: 2757-2762. DOI: 10.1002/Aic.14878  0.35
2015 Choi SW, Jones CW, Nair S, Sholl DS, Moore JS, Liu Y, Dixit RS, Pendergast JG. Material properties and operating configurations of membrane reactors for propane dehydrogenation Aiche Journal. 61: 922-935. DOI: 10.1002/Aic.14700  0.494
2014 Nicholson KM, Sholl DS. First-principles screening of complex transition metal hydrides for high temperature applications. Inorganic Chemistry. 53: 11833-48. PMID 25361475 DOI: 10.1021/Ic501990P  0.334
2014 Nicholson KM, Sholl DS. First-principles prediction of new complex transition metal hydrides for high temperature applications. Inorganic Chemistry. 53: 11849-60. PMID 25360774 DOI: 10.1021/Ic501992X  0.328
2014 Kang SG, Sholl DS. First principles studies of proton conduction in KTaO3. The Journal of Chemical Physics. 141: 024707. PMID 25028038 DOI: 10.1063/1.4885851  0.733
2014 Nicholson KM, Chandrasekhar N, Sholl DS. Powered by DFT: Screening methods that accelerate materials development for hydrogen in metals applications. Accounts of Chemical Research. 47: 3275-83. PMID 24937509 DOI: 10.1021/Ar500018B  0.347
2014 Fang H, Demir H, Kamakoti P, Sholl DS. Recent developments in first-principles force fields for molecules in nanoporous materials Journal of Materials Chemistry A. 2: 274-291. DOI: 10.1039/C3Ta13073H  0.77
2014 Zhang C, Gee JA, Sholl DS, Lively RP. Crystal-size-dependent structural transitions in nanoporous crystals: Adsorption-induced transitions in ZIF-8 Journal of Physical Chemistry C. 118: 20727-20733. DOI: 10.1021/Jp5081466  0.33
2014 Yun Y, Wei D, Sholl DS, Gellman AJ. Equilibrium adsorption of d - And l -Alanine mixtures on naturally chiral Cu{3,1,17}R&S surfaces Journal of Physical Chemistry C. 118: 14957-14966. DOI: 10.1021/Jp503796U  0.312
2014 Spivey JJ, Krishna KS, Kumar CSSR, Dooley KM, Flake JC, Haber LH, Xu Y, Janik MJ, Sinnott SB, Cheng YT, Liang T, Sholl DS, Manz TA, Diebold U, Parkinson GS, et al. Synthesis, characterization, and computation of catalysts at the center for atomic-level catalyst design Journal of Physical Chemistry C. 118: 20043-20069. DOI: 10.1021/Jp502556U  0.668
2014 Germán E, Verdinelli V, Luna CR, Juan A, Sholl D. A theoretical study of the effect of Zr-, Nb-doped and vacancy-like defects on H desorption on MgH2 (110) surface Journal of Physical Chemistry C. 118: 4231-4237. DOI: 10.1021/Jp411714D  0.351
2014 Nicholson KM, Sholl DS. First-principles prediction of ternary interstitial hydride phase stability in the Th-Zr-H system Journal of Chemical and Engineering Data. 59: 3232-3241. DOI: 10.1021/Je500250F  0.314
2014 Shi XR, Wei D, Sholl D. Theoretical study of a "surface explosion": Decomposition of acetic acid on Rh surfaces Acs Catalysis. 4: 944-953. DOI: 10.1021/Cs400826D  0.32
2014 Chung YG, Camp J, Haranczyk M, Sikora BJ, Bury W, Krungleviciute V, Yildirim T, Farha OK, Sholl DS, Snurr RQ. Computation-ready, experimental metal-organic frameworks: A tool to enable high-throughput screening of nanoporous crystals Chemistry of Materials. 26: 6185-6192. DOI: 10.1021/Cm502594J  0.365
2014 Cai Y, Kulkarni AR, Huang YG, Sholl DS, Walton KS. Control of metal-organic framework crystal topology by ligand functionalization: Functionalized HKUST-1 derivatives Crystal Growth and Design. 14: 6122-6128. DOI: 10.1021/Cg501285Q  0.303
2014 Teng D, Sholl DS. Adsorption and diffusion of Rh and Au dimers and trimers on graphene/Ru(0001) Surface Science. 626: 6-13. DOI: 10.1016/J.Susc.2014.03.023  0.35
2014 Wei DS, Mhatre BS, Gellman AJ, Sholl DS. Contributions of dispersion forces to R-3-methylcyclohexanone physisorption on low and high Miller index Cu surfaces Surface Science. 629: 35-40. DOI: 10.1016/J.Susc.2014.03.022  0.354
2014 Parkes MV, Demir H, Teich-Mcgoldrick SL, Sholl DS, Greathouse JA, Allendorf MD. Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8 Microporous and Mesoporous Materials. 194: 190-199. DOI: 10.1016/J.Micromeso.2014.03.027  0.344
2014 Chandrasekhar N, Sholl DS. Quantitative computational screening of Pd-based intermetallic membranes for hydrogen separation Journal of Membrane Science. 453: 516-524. DOI: 10.1016/J.Memsci.2013.11.032  0.32
2014 Chandrasekhar N, Sholl DS. Computational study of hydrogen induced lattice rearrangement and its influence on hydrogen permeance in Pd-Au alloys Journal of Alloys and Compounds. 609: 244-252. DOI: 10.1016/J.Jallcom.2014.04.156  0.31
2014 James JN, Han JW, Sholl DS. Investigation of the adsorption of amino acids on Pd(1 1 1): A density functional theory study Applied Surface Science. 301: 199-207. DOI: 10.1016/J.Apsusc.2014.02.043  0.549
2014 Habenicht BF, Teng D, Semidey-Flecha L, Sholl DS, Xu Y. Adsorption and diffusion of 4d and 5d transition metal adatoms on graphene/Ru(0001) and the implications for cluster nucleation Topics in Catalysis. 57: 69-79. DOI: 10.1007/S11244-013-0163-6  0.38
2014 Tan S, Choi SW, Nair S, Sholl DS, Jones CW, Moore JS, Liu Y, Dixit RS, Pendergast JG. Kinetic study of propane dehydrogenation over chromia-alumina catalyst Catalysis and Reaction Engineering Division 2014 - Core Programming Area At the 2014 Aiche Annual Meeting. 1: 362.  0.395
2013 Zeitler TR, Van Heest T, Sholl DS, Allendorf MD, Greathouse JA. Predicting low-pressure O(2) adsorption in nanoporous framework materials for sensing applications. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 3740-50. PMID 24123984 DOI: 10.1002/Cphc.201300682  0.335
2013 Fang H, Kamakoti P, Ravikovitch PI, Aronson M, Paur C, Sholl DS. First principles derived, transferable force fields for CO2 adsorption in Na-exchanged cationic zeolites. Physical Chemistry Chemical Physics : Pccp. 15: 12882-94. PMID 23807115 DOI: 10.1039/C3Cp52246F  0.777
2013 Semidey-Flecha L, Teng D, Habenicht BF, Sholl DS, Xu Y. Adsorption and diffusion of the Rh and Au adatom on graphene moiré/Ru(0001). The Journal of Chemical Physics. 138: 184710. PMID 23676067 DOI: 10.1063/1.4803893  0.36
2013 Kang SG, Sholl DS. First principles assessment of perovskite dopants for proton conductors with chemical stability and high conductivity Rsc Advances. 3: 3333-3341. DOI: 10.1039/C2Ra23405J  0.302
2013 Hao S, Sholl DS. Rapid prediction of hydrogen permeation through amorphous metal membranes: An efficient computational screening approach Energy and Environmental Science. 6: 232-240. DOI: 10.1039/C2Ee23180H  0.352
2013 Zhang K, Lively RP, Zhang C, Chance RR, Koros WJ, Sholl DS, Nair S. Exploring the framework hydrophobicity and flexibility of zif-8: From biofuel recovery to hydrocarbon separations Journal of Physical Chemistry Letters. 4: 3618-3622. DOI: 10.1021/Jz402019D  0.557
2013 Gee JA, Sholl DS. Characterization of the thermodynamic stability of solvated metal-organic framework polymorphs using molecular simulations Journal of Physical Chemistry C. 117: 20636-20642. DOI: 10.1021/Jp405774E  0.33
2013 Awati RV, Ravikovitch PI, Sholl DS. Efficient and accurate methods for characterizing effects of framework flexibility on molecular diffusion in zeolites: CH4 diffusion in eight member ring zeolites Journal of Physical Chemistry C. 117: 13462-13473. DOI: 10.1021/Jp402959T  0.388
2013 Lawton TJ, Pushkarev V, Wei D, Lucci FR, Sholl DS, Gellman AJ, Sykes ECH. Long range chiral imprinting of Cu(110) by tartaric acid Journal of Physical Chemistry C. 117: 22290-22297. DOI: 10.1021/Jp402015R  0.349
2013 Gee JA, Chung J, Nair S, Sholl DS. Adsorption and diffusion of small alcohols in zeolitic imidazolate frameworks ZIF-8 and ZIF-90 Journal of Physical Chemistry C. 117: 3169-3176. DOI: 10.1021/Jp312489W  0.54
2013 Zang J, Nair S, Sholl DS. Prediction of water adsorption in copper-based metal-organic frameworks using force fields derived from dispersion-corrected DFT calculations Journal of Physical Chemistry C. 117: 7519-7525. DOI: 10.1021/Jp310497U  0.537
2013 Hao S, Sholl DS. First-principles models of facilitating H2 transport through metal films using spillover Journal of Physical Chemistry C. 117: 1217-1223. DOI: 10.1021/Jp3090342  0.329
2013 Dvoyashkin M, Wang A, Katihar A, Zang J, Yucelen GI, Nair S, Sholl DS, Bowers CR, Vasenkov S. Signatures of normal and anomalous diffusion in nanotube systems by NMR Microporous and Mesoporous Materials. 178: 119-122. DOI: 10.1016/J.Micromeso.2013.02.031  0.516
2013 Han S, Huang Y, Watanabe T, Nair S, Walton KS, Sholl DS, Carson Meredith J. MOF stability and gas adsorption as a function of exposure to water, humid air, SO2, and NO2 Microporous and Mesoporous Materials. 173: 86-91. DOI: 10.1016/J.Micromeso.2013.02.002  0.55
2013 Nicholson KM, Kang SG, Sholl DS. First principles methods for elpasolite halide crystal structure prediction at finite temperatures Journal of Alloys and Compounds. 577: 463-468. DOI: 10.1016/J.Jallcom.2013.06.032  0.311
2013 Rettew RE, Cheng S, Sauerbrey M, Manz TA, Sholl DS, Jaye C, Fischer DA, Alamgir FM. Near surface phase transition of solute derived Pt monolayers Topics in Catalysis. 56: 1065-1073. DOI: 10.1007/S11244-013-0071-9  0.678
2012 Manz TA, Sholl DS. Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials. Journal of Chemical Theory and Computation. 8: 2844-67. PMID 26592125 DOI: 10.1021/Ct3002199  0.679
2012 Choi S, Watanabe T, Bae TH, Sholl DS, Jones CW. Modification of the Mg/DOBDC MOF with Amines to Enhance CO2 Adsorption from Ultradilute Gases. The Journal of Physical Chemistry Letters. 3: 1136-41. PMID 26288048 DOI: 10.1021/Jz300328J  0.368
2012 Haldoupis E, Watanabe T, Nair S, Sholl DS. Quantifying large effects of framework flexibility on diffusion in MOFs: CH4 and CO2 in ZIF-8. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 3449-52. PMID 22811403 DOI: 10.1002/Cphc.201200529  0.546
2012 Watanabe T, Sholl DS. Accelerating applications of metal-organic frameworks for gas adsorption and separation by computational screening of materials. Langmuir : the Acs Journal of Surfaces and Colloids. 28: 14114-28. PMID 22783907 DOI: 10.1021/La301915S  0.422
2012 Didas SA, Kulkarni AR, Sholl DS, Jones CW. Role of amine structure on carbon dioxide adsorption from ultradilute gas streams such as ambient air. Chemsuschem. 5: 2058-64. PMID 22764080 DOI: 10.1002/Cssc.201200196  0.36
2012 Vilhelmsen LB, Walton KS, Sholl DS. Structure and mobility of metal clusters in MOFs: Au, Pd, and AuPd clusters in MOF-74. Journal of the American Chemical Society. 134: 12807-16. PMID 22734664 DOI: 10.1021/Ja305004A  0.324
2012 Han S, Huang Y, Watanabe T, Dai Y, Walton KS, Nair S, Sholl DS, Meredith JC. High-throughput screening of metal-organic frameworks for CO2 separation. Acs Combinatorial Science. 14: 263-7. PMID 22432503 DOI: 10.1021/Co3000192  0.546
2012 Haldoupis E, Nair S, Sholl DS. Finding MOFs for highly selective CO2/N2 adsorption using materials screening based on efficient assignment of atomic point charges. Journal of the American Chemical Society. 134: 4313-23. PMID 22329402 DOI: 10.1021/Ja2108239  0.59
2012 Kang DY, Tong HM, Zang J, Choudhury RP, Sholl DS, Beckham HW, Jones CW, Nair S. Single-walled aluminosilicate nanotube/poly(vinyl alcohol) nanocomposite membranes. Acs Applied Materials & Interfaces. 4: 965-76. PMID 22260317 DOI: 10.1021/Am201614W  0.493
2012 Parkinson GS, Manz TA, Novotný Z, Sprunger PT, Kurtz RL, Schmid M, Sholl DS, Diebold U. Antiphase domain boundaries at the Fe 3O 4(001) surface Physical Review B - Condensed Matter and Materials Physics. 85. DOI: 10.1103/Physrevb.85.195450  0.676
2012 Jasuja H, Zang J, Sholl DS, Walton KS. Rational tuning of water vapor and CO 2 adsorption in highly stable Zr-based MOFs Journal of Physical Chemistry C. 116: 23526-23532. DOI: 10.1021/Jp308657X  0.346
2012 Dvoyashkin M, Zang J, Yucelen GI, Katihar A, Nair S, Sholl DS, Bowers CR, Vasenkov S. Diffusion of tetrafluoromethane in single-walled aluminosilicate nanotubes: Pulsed field gradient NMR and molecular dynamics simulations Journal of Physical Chemistry C. 116: 21350-21355. DOI: 10.1021/Jp3054247  0.518
2012 Van Heest T, Teich-McGoldrick SL, Greathouse JA, Allendorf MD, Sholl DS. Identification of metal-organic framework materials for adsorption separation of rare gases: Applicability of ideal adsorbed solution theory (IAST) and effects of inaccessible framework regions Journal of Physical Chemistry C. 116: 13183-13195. DOI: 10.1021/Jp302808J  0.388
2012 Fang H, Kamakoti P, Zang J, Cundy S, Paur C, Ravikovitch PI, Sholl DS. Prediction of CO 2 adsorption properties in zeolites using force fields derived from periodic dispersion-corrected DFT calculations Journal of Physical Chemistry C. 116: 10692-10701. DOI: 10.1021/Jp302433B  0.782
2012 Hao S, Sholl DS. Effect of TiH 2-induced strain on thermodynamics of hydrogen release from MgH 2 Journal of Physical Chemistry C. 116: 2045-2050. DOI: 10.1021/Jp210573A  0.303
2012 Kulkarni AR, Sholl DS. Analysis of equilibrium-based TSA processes for direct capture of CO 2 from Air Industrial and Engineering Chemistry Research. 51: 8631-8645. DOI: 10.1021/Ie300691C  0.304
2012 Kim KC, Kang SG, Sholl DS. Predictions of sulfur resistance in metal membranes for H 2 purification using first-principles calculations Industrial and Engineering Chemistry Research. 51: 301-309. DOI: 10.1021/Ie201888X  0.503
2012 Manz TA, Sholl DS. Improved atoms-in-molecule charge partitioning functional for simultaneously reproducing the electrostatic potential and chemical states in periodic and nonperiodic materials Journal of Chemical Theory and Computation. 8: 2844-2867. DOI: 10.1021/ct3002199  0.644
2011 Manz TA, Sholl DS. Methods for Computing Accurate Atomic Spin Moments for Collinear and Noncollinear Magnetism in Periodic and Nonperiodic Materials. Journal of Chemical Theory and Computation. 7: 4146-64. PMID 26598359 DOI: 10.1021/Ct200539N  0.671
2011 Kim KC, Kulkarni AD, Johnson JK, Sholl DS. Examining the robustness of first-principles calculations for metal hydride reaction thermodynamics by detection of metastable reaction pathways. Physical Chemistry Chemical Physics : Pccp. 13: 21520-9. PMID 22068383 DOI: 10.1039/C1Cp22489A  0.542
2011 Han JW, James JN, Sholl DS. Chemical speciation of adsorbed glycine on metal surfaces. The Journal of Chemical Physics. 135: 034703. PMID 21787019 DOI: 10.1063/1.3610420  0.533
2011 Sholl DS. Metal-organic frameworks: a porous maze. Nature Chemistry. 3: 429-30. PMID 21602855 DOI: 10.1038/Nchem.1054  0.347
2011 Zang J, Nair S, Sholl DS. Osmotic ensemble methods for predicting adsorption-induced structural transitions in nanoporous materials using molecular simulations. The Journal of Chemical Physics. 134: 184103. PMID 21568493 DOI: 10.1063/1.3586807  0.576
2011 Kim KC, Kulkarni AD, Johnson JK, Sholl DS. Large-scale screening of metal hydrides for hydrogen storage from first-principles calculations based on equilibrium reaction thermodynamics. Physical Chemistry Chemical Physics : Pccp. 13: 7218-29. PMID 21409194 DOI: 10.1039/C0Cp02950E  0.55
2011 Haldoupis E, Nair S, Sholl DS. Pore size analysis of >250,000 hypothetical zeolites. Physical Chemistry Chemical Physics : Pccp. 13: 5053-60. PMID 21290047 DOI: 10.1039/C0Cp02766A  0.58
2011 Kang SG, Coulter KE, Gade SK, Way JD, Sholl DS. Identifying metal alloys with high hydrogen permeability using high throughput theory and experimental testing Journal of Physical Chemistry Letters. 2: 3040-3044. DOI: 10.1021/Jz201393T  0.328
2011 Kassaee MH, Sholl DS, Nair S. Preparation and gas adsorption characteristics of zeolite MFI crystals with organic-functionalized interiors Journal of Physical Chemistry C. 115: 19640-19646. DOI: 10.1021/Jp206822B  0.797
2011 Liu J, Keskin S, Sholl DS, Johnson JK. Molecular simulations and theoretical predictions for adsorption and diffusion of CH4/H2 and CO2/CH4 mixtures in ZIFs Journal of Physical Chemistry C. 115: 12560-12566. DOI: 10.1021/Jp203053H  0.596
2011 Watanabe T, Manz TA, Sholl DS. Accurate treatment of electrostatics during molecular adsorption in nanoporous crystals without assigning point charges to framework atoms Journal of Physical Chemistry C. 115: 4824-4836. DOI: 10.1021/Jp201075U  0.719
2011 Han JW, Li L, Sholl DS. Density functional theory study of H and CO adsorption on alkali-promoted Mo2C surfaces Journal of Physical Chemistry C. 115: 6870-6876. DOI: 10.1021/Jp200950A  0.552
2011 Tierney HL, Han JW, Jewell AD, Iski EV, Baber AE, Sholl DS, Sykes ECH. Chirality and rotation of asymmetric surface-bound thioethers Journal of Physical Chemistry C. 115: 897-901. DOI: 10.1021/Jp1026702  0.521
2011 Manz TA, Sholl DS. Methods for computing accurate atomic spin moments for collinear and noncollinear magnetism in periodic and nonperiodic materials Journal of Chemical Theory and Computation. 7: 4146-4164. DOI: 10.1021/ct200539n  0.617
2011 Carson CG, Brown AJ, Sholl DS, Nair S. Sonochemical synthesis and characterization of submicrometer crystals of the metal-organic framework Cu[(hfipbb)(H2hfipbb)0.5] Crystal Growth and Design. 11: 4505-4510. DOI: 10.1021/Cg200728B  0.494
2011 Hao S, Rankin RB, Johnson JK, Sholl DS. Surface reactions of AsH3, H2Se, and H2S on the Zn2TiO4(010) surface Surface Science. 605: 818-823. DOI: 10.1016/J.Susc.2011.01.025  0.715
2011 Hao S, Sholl DS. Computational prediction of durable amorphous metal membranes for H2 purification Journal of Membrane Science. 381: 192-196. DOI: 10.1016/J.Memsci.2011.07.026  0.338
2011 Ling C, Semidey-Flecha L, Sholl DS. First-principles screening of PdCuAg ternary alloys as H2 purification membranes Journal of Membrane Science. 371: 189-196. DOI: 10.1016/J.Memsci.2011.01.030  0.33
2011 Hagemann H, D'Anna V, Rapin JP, Černý R, Filinchuk Y, Kim KC, Sholl DS, Parker SF. New fundamental experimental studies on α-Mg(BH4) 2 and other borohydrides Journal of Alloys and Compounds. 509: S688-S690. DOI: 10.1016/J.Jallcom.2010.10.068  0.451
2011 Kang S, Hao S, Sholl DS. Using First-principles Models to Advance Development of Metal Membranes for High Temperature Hydrogen Purification Membrane Science and Technology. 14: 309-331. DOI: 10.1016/B978-0-444-53728-7.00014-8  0.313
2011 Manz TA, Sholl DS. Improved methods for assigning point charges, bond orders, and magnetic moments in complex materials 11aiche - 2011 Aiche Annual Meeting, Conference Proceedings.  0.615
2010 Manz TA, Sholl DS. Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials. Journal of Chemical Theory and Computation. 6: 2455-68. PMID 26613499 DOI: 10.1021/Ct100125X  0.677
2010 Watanabe T, Sholl DS. Molecular chemisorption on open metal sites in Cu(3)(benzenetricarboxylate)(2): A spatially periodic density functional theory study. The Journal of Chemical Physics. 133: 094509. PMID 20831326 DOI: 10.1063/1.3479041  0.355
2010 Keskin S, van Heest TM, Sholl DS. Can metal-organic framework materials play a useful role in large-scale carbon dioxide separations? Chemsuschem. 3: 879-91. PMID 20730980 DOI: 10.1002/Cssc.201000114  0.565
2010 Kim KC, Allendorf MD, Stavila V, Sholl DS. Predicting impurity gases and phases during hydrogen evolution from complex metal hydrides using free energy minimization enabled by first-principles calculations. Physical Chemistry Chemical Physics : Pccp. 12: 9918-26. PMID 20532325 DOI: 10.1039/C001657H  0.52
2010 Han JW, Sholl DS. Enantiospecific adsorption of amino acids on hydroxylated quartz (10 1 0). Physical Chemistry Chemical Physics : Pccp. 12: 8024-32. PMID 20526493 DOI: 10.1039/B926035H  0.536
2010 Haldoupis E, Nair S, Sholl DS. Efficient calculation of diffusion limitations in metal organic framework materials: a tool for identifying materials for kinetic separations. Journal of the American Chemical Society. 132: 7528-39. PMID 20450176 DOI: 10.1021/Ja1023699  0.586
2010 Manz TA, Sholl DS. A dimensionless reaction coordinate for quantifying the lateness of transition states. Journal of Computational Chemistry. 31: 1528-41. PMID 19908292 DOI: 10.1002/Jcc.21440  0.64
2010 Keskin S, Sholl DS. Selecting metal organic frameworks as enabling materials in mixed matrix membranes for high efficiency natural gas purification Energy and Environmental Science. 3: 343-351. DOI: 10.1039/B923980B  0.532
2010 Hao S, Sholl DS. Role of schottky defects in hydrogen and metal diffusion in NaH, MgH 2, and NaMgH3 Journal of Physical Chemistry Letters. 1: 2968-2973. DOI: 10.1021/Jz101118F  0.352
2010 Zang J, Chempath S, Konduri S, Nair S, Sholl DS. Flexibility of ordered surface hydroxyls influences the adsorption of molecules in single-walled aluminosilicate nanotubes Journal of Physical Chemistry Letters. 1: 1235-1240. DOI: 10.1021/Jz100219Q  0.57
2010 Kim KC, Sholl DS. Crystal structures and thermodynamic investigations of LiK(BH 4)2, KBH4, and NaBH4 from first-principles calculations Journal of Physical Chemistry C. 114: 678-686. DOI: 10.1021/Jp909120P  0.52
2010 Kulkarni AD, Wang LL, Johnson DD, Sholl DS, Johnson JK. First-principles characterization of amorphous phases of MB 12H12, M = Mg, Ca Journal of Physical Chemistry C. 114: 14601-14605. DOI: 10.1021/Jp101326G  0.396
2010 Manz TA, Sholl DS. Chemically meaningful atomic charges that reproduce the electrostatic potential in periodic and nonperiodic materials Journal of Chemical Theory and Computation. 6: 2455-2468. DOI: 10.1021/ct100125x  0.632
2010 Hao S, Sholl DS. Comparison of first principles calculations and experiments for hydrogen permeation through amorphous ZrNi and ZrNiNb films Journal of Membrane Science. 350: 402-409. DOI: 10.1016/J.Memsci.2010.01.017  0.363
2010 Allendorf M, Stavila V, Kim KC, Sholl DS. Combining first principles and thermodynamic calculations to predict evolution of impurity gases from metal hydrides Acs National Meeting Book of Abstracts.  0.428
2010 Sholl DS, Kim KC, Kulkarni A, Johnson JK. Large-scale screening of metal hydrides for hydrogen storage based on equilibrium reaction thermodynamics Acs National Meeting Book of Abstracts.  0.405
2009 Hao S, Widom M, Sholl DS. Probing hydrogen interactions with amorphous metals using first-principles calculations. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 21: 115402. PMID 21693917 DOI: 10.1088/0953-8984/21/11/115402  0.322
2009 Watanabe T, Keskin S, Nair S, Sholl DS. Computational identification of a metal organic framework for high selectivity membrane-based CO2/CH4 separations: Cu(hfipbb)(H2hfipbb)0.5. Physical Chemistry Chemical Physics : Pccp. 11: 11389-94. PMID 20024407 DOI: 10.1039/B918254N  0.661
2009 Hao S, Sholl DS. The role of interstitial H2 in hydrogen diffusion in light metal borohydrides. Physical Chemistry Chemical Physics : Pccp. 11: 11106-9. PMID 20024377 DOI: 10.1039/B917804J  0.307
2009 Keskin S, Sholl DS. Efficient methods for screening of metal organic framework membranes for gas separations using atomically detailed models. Langmuir : the Acs Journal of Surfaces and Colloids. 25: 11786-95. PMID 19572515 DOI: 10.1021/La901438X  0.583
2009 Hao S, Sholl DS. Self-diffusion and macroscopic diffusion of hydrogen in amorphous metals from first-principles calculations. The Journal of Chemical Physics. 130: 244705. PMID 19566172 DOI: 10.1063/1.3158619  0.352
2009 Zang J, Konduri S, Nair S, Sholl DS. Self-diffusion of water and simple alcohols in single-walled aluminosilicate nanotubes. Acs Nano. 3: 1548-56. PMID 19545168 DOI: 10.1021/Nn9001837  0.532
2009 Han JW, Sholl DS. Enantiospecific adsorption of amino acids on hydroxylated quartz (0001). Langmuir : the Acs Journal of Surfaces and Colloids. 25: 10737-45. PMID 19496574 DOI: 10.1021/La901264E  0.551
2009 Jee SE, Sholl DS. Carbon dioxide and methane transport in DDR zeolite: insights from molecular simulations into carbon dioxide separations in small pore zeolites. Journal of the American Chemical Society. 131: 7896-904. PMID 19422215 DOI: 10.1021/Ja901483E  0.799
2009 Kim KC, Dai B, Karl Johnson J, Sholl DS. Assessing nanoparticle size effects on metal hydride thermodynamics using the Wulff construction. Nanotechnology. 20: 204001. PMID 19420649 DOI: 10.1088/0957-4484/20/20/204001  0.493
2009 Han JW, Kitchin JR, Sholl DS. Step decoration of chiral metal surfaces. The Journal of Chemical Physics. 130: 124710. PMID 19334875 DOI: 10.1063/1.3096964  0.536
2009 Eun Jee S, McGaughey AJH, Sholl DS. Molecular simulations of hydrogen and methane permeation through pore mouth modified zeolite membranes Molecular Simulation. 35: 70-78. DOI: 10.1080/08927020802162900  0.37
2009 Hao S, Sholl DS. Selection of dopants to enhance hydrogen diffusion rates in MgH2 and NaMgH3 Applied Physics Letters. 94. DOI: 10.1063/1.3127230  0.365
2009 Bellisario DO, Han JW, Tierney HL, Baber AE, Sholl DS, Sykes ECH. Importance of kinetics in surface alloying: A comparison of the diffusion pathways of Pd and Ag atoms on Cu(111) Journal of Physical Chemistry C. 113: 12863-12869. DOI: 10.1021/Jp903541K  0.5
2009 Keskin S, Sholl DS. Assessment of a metal-organic framework membrane for gas separations using atomically detailed calculations: CO 2, CH 4, N 2, H 2 mixtures in MOF-5 Industrial and Engineering Chemistry Research. 48: 914-922. DOI: 10.1021/Ie8010885  0.55
2009 Keskin S, Liu J, Rankin RB, Johnson JK, Sholl DS. Progress, opportunities, and challenges for applying atomically detailed modeling to molecular adsorption and transport in metal - Organic framework materials Industrial and Engineering Chemistry Research. 48: 2355-2371. DOI: 10.1021/Ie800666S  0.778
2009 Keskin S, Liu J, Johnson JK, Sholl DS. Atomically detailed models of gas mixture diffusion through CuBTC membranes Microporous and Mesoporous Materials. 125: 101-106. DOI: 10.1016/J.Micromeso.2009.01.016  0.612
2009 Ling C, Sholl DS. First principles investigation of metal sulfides as membranes in hydrogen purification Journal of Membrane Science. 329: 153-159. DOI: 10.1016/J.Memsci.2008.12.034  0.333
2009 Semidey-Flecha L, Hao S, Sholl DS. Predictions of H isotope separation using crystalline and amorphous metal membranes: A computational approach Journal of the Taiwan Institute of Chemical Engineers. 40: 246-252. DOI: 10.1016/J.Jtice.2008.12.012  0.349
2008 Keskin S, Liu J, Johnson JK, Sholl DS. Testing the accuracy of correlations for multicomponent mass transport of adsorbed gases in metal-organic frameworks: diffusion of H2/CH4 mixtures in CuBTC. Langmuir : the Acs Journal of Surfaces and Colloids. 24: 8254-61. PMID 18613712 DOI: 10.1021/La800486F  0.622
2008 Bhatia B, Sholl DS. Characterization of enantiospecific chemisorption on chiral Cu surfaces vicinal to Cu(111) and Cu(100) using density functional theory. The Journal of Chemical Physics. 128: 144709. PMID 18412473 DOI: 10.1063/1.2894841  0.606
2008 Semidey-Flecha L, Sholl DS. Combining density functional theory and cluster expansion methods to predict H2 permeance through Pd-based binary alloy membranes. The Journal of Chemical Physics. 128: 144701. PMID 18412465 DOI: 10.1063/1.2900558  0.346
2008 Rankin RB, Campos A, Tian H, Siriwardane R, Roy A, Spivey JJ, Sholl DS, Johnson JK. Characterization of bulk structure in zinc orthotitanate: A density functional theory and EXAFS investigation Journal of the American Ceramic Society. 91: 584-590. DOI: 10.1111/J.1551-2916.2007.02186.X  0.71
2008 Rankin RB, Sholl DS, Johnson JK. Density functional theory calculations of the surface structure of the inverse spinel zinc orthotitanate Journal of Physics Condensed Matter. 20. DOI: 10.1088/0953-8984/20/9/095001  0.697
2008 Hao S, Sholl DS. Hydrogen diffusion in MgH2 and NaMgH3 via concerted motions of charged defects Applied Physics Letters. 93. DOI: 10.1063/1.3046737  0.344
2008 Hao S, Sholl DS. Using first-principles calculations to accelerate materials discovery for hydrogen purification membranes by modeling amorphous metals Energy and Environmental Science. 1: 175-183. DOI: 10.1039/B806909N  0.327
2008 Dai B, Rankin RB, Johnson JK, Allendorf MD, Sholl DS, Zarkevich NA, Johnson DD. Influence of surface reactions on complex hydride reversibility Journal of Physical Chemistry C. 112: 18270-18279. DOI: 10.1021/Jp807162K  0.702
2008 Baber AE, Gellman AJ, Sholl DS, Sykes ECH. The real structure of naturally chiral Cu{643} Journal of Physical Chemistry C. 112: 11086-11089. DOI: 10.1021/Jp803601B  0.325
2008 Alapati SV, Johnson JK, Sholl DS. Large-scale screening of metal hydride mixtures for high-capacity hydrogen storage from first-principles calculations Journal of Physical Chemistry C. 112: 5258-5262. DOI: 10.1021/Jp800630S  0.335
2008 Dai B, Sholl DS, Johnson JK. First-Principles Study of Experimental and Hypothetical Mg(BH4)2 Crystal Structures The Journal of Physical Chemistry C. 112: 4391-4395. DOI: 10.1021/Jp710154T  0.366
2008 Han JW, James JN, Sholl DS. First principles calculations of methylamine and methanol adsorption on hydroxylated quartz (0 0 0 1) Surface Science. 602: 2478-2485. DOI: 10.1016/J.Susc.2008.05.030  0.563
2008 Gao F, Wang Y, Burkholder L, Hirschmugl C, Saldin DK, Poon HC, Sholl D, James J, Tysoe WT. The structure and reactivity of 2-butanol on Pd(1 1 1) Surface Science. 602: 2264-2270. DOI: 10.1016/J.Susc.2008.05.008  0.335
2008 Rankin RB, Hao S, Sholl DS, Johnson JK. DFT characterization of adsorption and diffusion mechanisms of H, As, S, and Se on the zinc orthotitanate(0 1 0) surface Surface Science. 602: 1877-1882. DOI: 10.1016/J.Susc.2008.03.037  0.741
2008 James JN, Sholl DS. Density Functional Theory studies of dehydrogenated and zwitterionic glycine and alanine on Pd and Cu surfaces Journal of Molecular Catalysis a: Chemical. 281: 44-48. DOI: 10.1016/J.Molcata.2007.06.014  0.383
2008 Newsome DA, Sholl DS. Atomically detailed simulations of surface resistances to transport of CH4, CF4, and C2H6 through silicalite membranes Microporous and Mesoporous Materials. 107: 286-295. DOI: 10.1016/J.Micromeso.2007.03.016  0.588
2008 James JN, Sholl DS. Theoretical studies of chiral adsorption on solid surfaces Current Opinion in Colloid and Interface Science. 13: 60-64. DOI: 10.1016/J.Cocis.2007.08.012  0.384
2008 Mink L, Ma Z, Olsen RA, James JN, Sholl DS, Mueller LJ, Zaera F. The physico-chemical properties of cinchona alkaloids responsible for their unique performance in chiral catalysis Topics in Catalysis. 48: 120-127. DOI: 10.1007/S11244-008-9041-Z  0.365
2008 Johnson K, Liu J, Keskin S, Sholl DS. Molecular modeling study of adsorption and diffusion of mixed gases in cubtc metal organic framework 2008 Aiche Spring National Meeting, Conference Proceedings.  0.519
2008 Sholl DS, Alapati S, Kim KC, Dai B, Johnson JK. Using thermodynamic properties from first-principles calculations to accelerate the search for metal hydride-based hydrogen storage materials 2008 Aiche Spring National Meeting, Conference Proceedings.  0.443
2008 Keskin S, Sholl DS. Screening of metal organic framework based membranes for carbon dioxide separations using atomically detailed simulations Aiche Annual Meeting, Conference Proceedings.  0.464
2008 Zang J, Konduri S, Nair S, Sholl DS. Self-diffusion of alcohols and water/alcohol mixtures in single-walled aluminosilicate nanotubes Aiche Annual Meeting, Conference Proceedings.  0.383
2008 Kamakoti P, Jee SE, Chance RR, Reyes SC, Sholl DS. Computational investigation of window size effects on gas transport in high silica 8-ring zeolites Aiche 100 - 2008 Aiche Annual Meeting, Conference Proceedings.  0.761
2008 Han JW, Sholl DS. Step decoration for improving enantioselectivity of chiral metal surfaces Aiche Annual Meeting, Conference Proceedings.  0.427
2007 Li X, Gellman AJ, Sholl DS. Density functional theory study of beta-hydride elimination of ethyl on flat and stepped Cu surfaces. The Journal of Chemical Physics. 127: 144710. PMID 17935426 DOI: 10.1063/1.2786994  0.363
2007 Kim S, Jinschek JR, Chen H, Sholl DS, Marand E. Scalable fabrication of carbon nanotube/polymer nanocomposite membranes for high flux gas transport. Nano Letters. 7: 2806-11. PMID 17685662 DOI: 10.1021/Nl071414U  0.557
2007 Szabelski P, Sholl DS. Chiral separation on a model adsorbent with periodic surface heterogeneity. The Journal of Chemical Physics. 126: 144709. PMID 17444734 DOI: 10.1063/1.2717175  0.331
2007 Chen H, Sholl DS. Examining the accuracy of ideal adsorbed solution theory without curve-fitting using transition matrix Monte Carlo simulations. Langmuir : the Acs Journal of Surfaces and Colloids. 23: 6431-7. PMID 17441746 DOI: 10.1021/La700351C  0.599
2007 Alapati SV, Karl Johnson J, Sholl DS. Using first principles calculations to identify new destabilized metal hydride reactions for reversible hydrogen storage. Physical Chemistry Chemical Physics : Pccp. 9: 1438-52. PMID 17356751 DOI: 10.1039/B617927D  0.301
2007 Alapati SV, Johnson JK, Sholl DS. Stability analysis of doped materials for reversible hydrogen storage in destabilized metal hydrides Physical Review B - Condensed Matter and Materials Physics. 76. DOI: 10.1103/Physrevb.76.104108  0.38
2007 Keskin S, Sholl DS. Screening metal-organic framework materials for membrane-based methane/carbon dioxide separations Journal of Physical Chemistry C. 111: 14055-14059. DOI: 10.1021/Jp075290L  0.566
2007 Szabelski P, Sholl DS. Tuning selectivity in adsorption on composite chiral surfaces Journal of Physical Chemistry C. 111: 11936-11942. DOI: 10.1021/Jp0717948  0.365
2007 Dai B, Sholl DS, Johnson JK. First-principles investigation of adsorption and dissociation of hydrogen on Mg2Si surfaces Journal of Physical Chemistry C. 111: 6910-6916. DOI: 10.1021/Jp070469H  0.439
2007 Alapati SV, Johnson JK, Sholl DS. Predicting reaction equilibria for destabilized metal hydride decomposition reactions for reversible hydrogen storage Journal of Physical Chemistry C. 111: 1584-1591. DOI: 10.1021/Jp065117+  0.321
2007 Ling C, Sholl DS. Using first-principles calculations to predict surface resistances to H2 transport through metal alloy membranes Journal of Membrane Science. 303: 162-172. DOI: 10.1016/J.Memsci.2007.07.007  0.342
2007 Alapati SV, Johnson JK, Sholl DS. First principles screening of destabilized metal hydrides for high capacity H2 storage using scandium Journal of Alloys and Compounds. 446: 23-27. DOI: 10.1016/J.Jallcom.2006.10.166  0.426
2007 Sholl DS. Using density functional theory to study hydrogen diffusion in metals: A brief overview Journal of Alloys and Compounds. 446: 462-468. DOI: 10.1016/J.Jallcom.2006.10.136  0.366
2007 Rankin RB, Johnson JK, Sholl DS, Tian H, Siriwardane R, Campos A, Spivey JJ, Roy AD. Computational design of novel sorbent materials for IGCC H2S removal and process intensification Acs National Meeting Book of Abstracts.  0.636
2007 Rankin RB, Johnson K, Sholl DS, Hao S. Density functional theory characterization of zinc orthotitanate sorbents for hydrogen sulfide dissociation Aiche Annual Meeting, Conference Proceedings.  0.64
2007 Rankin RB, Johnson K, Sholl DS, Hao S. Density functional theory characterization of zinc orthotitanate sorbents for hydrogen sulfide dissociation Aiche Annual Meeting, Conference Proceedings.  0.64
2006 Newsome DA, Sholl DS. Molecular dynamics simulations of mass transfer resistance in grain boundaries of twinned zeolite membranes. The Journal of Physical Chemistry. B. 110: 22681-9. PMID 17092016 DOI: 10.1021/Jp063287G  0.571
2006 Newsome DA, Sholl DS. Influences of interfacial resistances on gas transport through carbon nanotube membranes. Nano Letters. 6: 2150-3. PMID 16968042 DOI: 10.1021/Nl061181R  0.579
2006 Rankin RB, Sholl DS. Structures of dense glycine and alanine adlayers on chiral Cu(3,1,17) surfaces. Langmuir : the Acs Journal of Surfaces and Colloids. 22: 8096-103. PMID 16952247 DOI: 10.1021/La0613272  0.7
2006 Sholl DS. Understanding macroscopic diffusion of adsorbed molecules in crystalline nanoporous materials via atomistic simulations. Accounts of Chemical Research. 39: 403-11. PMID 16784218 DOI: 10.1021/Ar0402199  0.364
2006 Sholl DS, Johnson JK. Materials science. Making high-flux membranes with carbon nanotubes. Science (New York, N.Y.). 312: 1003-4. PMID 16709770 DOI: 10.1126/Science.1127261  0.374
2006 Alapati SV, Johnson JK, Sholl DS. Identification of destabilized metal hydrides for hydrogen storage using first principles calculations. The Journal of Physical Chemistry. B. 110: 8769-76. PMID 16640434 DOI: 10.1021/Jp060482M  0.398
2006 Sholl DS. Testing predictions of macroscopic binary diffusion coefficients using lattice models with site heterogeneity. Langmuir : the Acs Journal of Surfaces and Colloids. 22: 3707-14. PMID 16584246 DOI: 10.1021/La053405B  0.374
2006 Rankin RB, Sholl DS. First-principles studies of chiral step reconstructions of Cu(100) by adsorbed glycine and alanine. The Journal of Chemical Physics. 124: 74703. PMID 16497066 DOI: 10.1063/1.2168440  0.688
2006 Chen H, Johnson JK, Sholl DS. Transport diffusion of gases is rapid in flexible carbon nanotubes. The Journal of Physical Chemistry. B. 110: 1971-5. PMID 16471771 DOI: 10.1021/Jp056911I  0.616
2006 Chen L, Sholl DS, Johnson JK. First principles study of adsorption and dissociation of CO on W(111). The Journal of Physical Chemistry. B. 110: 1344-9. PMID 16471684 DOI: 10.1021/Jp055374Z  0.44
2006 Skoulidas AI, Sholl DS, Johnson JK. Adsorption and diffusion of carbon dioxide and nitrogen through single-walled carbon nanotube membranes. The Journal of Chemical Physics. 124: 054708. PMID 16468902 DOI: 10.1063/1.2151173  0.435
2006 Chen H, Sholl DS. Efficient simulation of binary adsorption isotherms using transition matrix Monte Carlo. Langmuir : the Acs Journal of Surfaces and Colloids. 22: 709-16. PMID 16401121 DOI: 10.1021/La052373P  0.601
2006 Sholl DS, Ma Y. Dense Metal Membranes for the Production of High-Purity Hydrogen Mrs Bulletin. 31: 770-773. DOI: 10.1557/Mrs2006.191  0.324
2006 Asthagiri A, Sholl DS. Pt thin films on the polarLaAlO3(100)surface: A first-principles study Physical Review B. 73. DOI: 10.1103/Physrevb.73.125432  0.538
2006 Rampulla DM, Gellman AJ, Sholl DS. Bromine atom diffusion on stepped and kinked copper surfaces Surface Science. 600: 2171-2177. DOI: 10.1016/J.Susc.2006.03.006  0.329
2006 Kamakoti P, Sholl DS. Towards first principles-based identification of ternary alloys for hydrogen purification membranes Journal of Membrane Science. 279: 94-99. DOI: 10.1016/J.Memsci.2005.11.035  0.771
2006 Chen H, Sholl DS. Predictions of selectivity and flux for CH4/H2 separations using single walled carbon nanotubes as membranes Journal of Membrane Science. 269: 152-160. DOI: 10.1016/J.Memsci.2005.06.030  0.567
2005 Rankin RB, Sholl DS. Structures of glycine, enantiopure alanine, and racemic alanine adlayers on Cu(110) and Cu(100) surfaces. The Journal of Physical Chemistry. B. 109: 16764-73. PMID 16853135 DOI: 10.1021/Jp0535700  0.692
2005 Skoulidas AI, Sholl DS. Self-diffusion and transport diffusion of light gases in metal-organic framework materials assessed using molecular dynamics simulations. The Journal of Physical Chemistry. B. 109: 15760-8. PMID 16853000 DOI: 10.1021/Jp051771Y  0.404
2005 Newsome DA, Sholl DS. Predictive assessment of surface resistances in zeolite membranes using atomically detailed models. The Journal of Physical Chemistry. B. 109: 7237-44. PMID 16851827 DOI: 10.1021/Jp044247K  0.584
2005 Bhatia B, Sholl DS. Enantiospecific chemisorption of small molecules on intrinsically chiral Cu surfaces. Angewandte Chemie (International Ed. in English). 44: 7761-4. PMID 16278911 DOI: 10.1002/Anie.200501655  0.568
2005 Bhatia B, Sholl DS. Chemisorption and diffusion of hydrogen on surface and subsurface sites of flat and stepped nickel surfaces. The Journal of Chemical Physics. 122: 204707. PMID 15945764 DOI: 10.1063/1.1902943  0.608
2005 Kamakoti P, Morreale BD, Ciocco MV, Howard BH, Killmeyer RP, Cugini AV, Sholl DS. Prediction of hydrogen flux through sulfur-tolerant binary alloy membranes. Science (New York, N.Y.). 307: 569-73. PMID 15681382 DOI: 10.1126/Science.1107041  0.762
2005 Bhatia B, Sholl DS. Quantitative assessment of hydrogen diffusion by activated hopping and quantum tunneling in ordered intermetallics Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/Physrevb.72.224302  0.547
2005 Kamakoti P, Sholl DS. Ab initio lattice-gas modeling of interstitial hydrogen diffusion in CuPd alloys Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.014301  0.765
2005 Bhatia SK, Chen H, Sholl DS. Comparisons of diffusive and viscous contributions to transport coefficients of light gases in single-walled carbon nanotubes Molecular Simulation. 31: 643-649. DOI: 10.1080/00268970500108403  0.581
2005 Asthagiri A, Sholl DS. DFT study of Pt adsorption on low index SrTiO3 surfaces: SrTiO3(100), SrTiO3(111) and SrTiO3(110) Surface Science. 581: 66-87. DOI: 10.1016/J.Susc.2005.02.033  0.6
2005 Zheng T, Stacchiola D, Saldin DK, James J, Sholl DS, Tysoe WT. The structure of formate species on Pd(1 1 1) calculated by density functional theory and determined using low energy electron diffraction Surface Science. 574: 166-174. DOI: 10.1016/J.Susc.2004.10.027  0.308
2005 Rankin RB, Sholl DS. Structure of enantiopure and racemic alanine adlayers on Cu(1 1 0) Surface Science. 574: L1-L8. DOI: 10.1016/J.Susc.2004.10.025  0.684
2005 Li X, Gellman AJ, Sholl DS. Orientation of ethoxy, mono-, di-, and tri-fluoroethoxy on Cu(1 1 1): A DFT study Journal of Molecular Catalysis a: Chemical. 228: 77-82. DOI: 10.1016/J.Molcata.2004.09.072  0.326
2005 Chong S, Jobic H, Plazanet M, Sholl DS. Concentration dependence of transport diffusion of ethane in silicalite: A comparison between neutron scattering experiments and atomically detailed simulations Chemical Physics Letters. 408: 157-161. DOI: 10.1016/J.Cplett.2005.04.023  0.576
2005 James J, Saldin DK, Zheng T, Tysoe WT, Sholl DS. Structure and binding site of acetate on Pd(1 1 1) determined using density functional theory and low energy electron diffraction Catalysis Today. 105: 74-77. DOI: 10.1016/J.Cattod.2005.04.009  0.303
2005 Skoulidas AI, Sholl DS. Multiscale models of sweep gas and porous support effects on zeolite membranes Aiche Journal. 51: 867-877. DOI: 10.1002/Aic.10335  0.346
2004 Li T, Bhatia B, Sholl DS. First-principles study of C adsorption, O adsorption, and CO dissociation on flat and stepped Ni surfaces. The Journal of Chemical Physics. 121: 10241-9. PMID 15549900 DOI: 10.1063/1.1808424  0.62
2004 Horvath JD, Koritnik A, Kamakoti P, Sholl DS, Gellman AJ. Enantioselective separation on a naturally chiral surface. Journal of the American Chemical Society. 126: 14988-94. PMID 15535728 DOI: 10.1021/Ja045537H  0.76
2004 Chen H, Sholl DS. Rapid diffusion of CH4/H2 mixtures in single-walled carbon nanotubes. Journal of the American Chemical Society. 126: 7778-9. PMID 15212516 DOI: 10.1021/Ja039462D  0.602
2004 Bhatia B, Luo X, Sholl CA, Sholl DS. Diffusion of hydrogen in cubic Laves phase HfTi2Hx Journal of Physics Condensed Matter. 16: 8891-8903. DOI: 10.1088/0953-8984/16/49/007  0.589
2004 Sorescu DC, Sholl DS, Cugini AV. Density Functional Theory Studies of the Interaction of H, S, Ni−H, and Ni−S Complexes with the MoS2Basal Plane The Journal of Physical Chemistry B. 108: 239-249. DOI: 10.1021/Jp035824S  0.384
2004 Kamakoti P, Horvath J, Gellman AJ, Sholl DS. Titration of chiral kink sites on Cu(6 4 3) using iodine adsorption Surface Science. 563: 206-216. DOI: 10.1016/J.Susc.2004.06.160  0.766
2004 Rankin RB, Sholl DS. Assessment of heterochiral and homochiral glycine adlayers on Cu(1 1 0) using density functional theory Surface Science. 548: 301-308. DOI: 10.1016/J.Susc.2003.11.021  0.678
2004 Asthagiri A, Sholl DS. Pt thin films on stepped SrTiO3 surfaces: SrTiO3(620) and SrTiO3(622) Journal of Molecular Catalysis a: Chemical. 216: 233-245. DOI: 10.1016/J.Molcata.2004.03.011  0.586
2003 Uberuaga BP, Voter AF, Sieber KK, Sholl DS. Mechanisms and rates of interstitial H2 diffusion in crystalline C60. Physical Review Letters. 91: 105901. PMID 14525492 DOI: 10.1103/Physrevlett.91.105901  0.323
2003 Hazen RM, Sholl DS. Chiral selection on inorganic crystalline surfaces. Nature Materials. 2: 367-74. PMID 12776102 DOI: 10.1038/Nmat879  0.341
2003 Ackerman DM, Skoulidas AI, Sholl DS, Karl Johnson J. Diffusivities of Ar and Ne in Carbon Nanotubes Molecular Simulation. 29: 677-684. DOI: 10.1080/0892702031000103239  0.317
2003 Skoulidas AI, Sholl DS, Krishna R. Correlation Effects in Diffusion of CH4/CF4Mixtures in MFI Zeolite. A Study Linking MD Simulations with the Maxwell−Stefan Formulation Langmuir. 19: 7977-7988. DOI: 10.1021/La034759A  0.336
2003 Skoulidas AI, Sholl DS. Molecular Dynamics Simulations of Self-Diffusivities, Corrected Diffusivities, and Transport Diffusivities of Light Gases in Four Silica Zeolites To Assess Influences of Pore Shape and Connectivity The Journal of Physical Chemistry A. 107: 10132-10141. DOI: 10.1021/Jp0354301  0.37
2003 Akten ED, Siriwardane R, Sholl DS. Monte Carlo simulation of single- and binary-component adsorption of CO2, N2, and H2 in zeolite Na-4A Energy and Fuels. 17: 977-983. DOI: 10.1021/Ef0300038  0.358
2003 Shah V, Li T, Baumert KL, Cheng H, Sholl DS. A comparative study of CO chemisorption on flat and stepped Ni surfaces using density functional theory Surface Science. 537: 217-227. DOI: 10.1016/S0039-6028(03)00616-2  0.392
2003 Asthagiri A, Niederberger C, Francis AJ, Porter LM, Salvador PA, Sholl DS. Thin Pt films on the polar SrTiO3(1 1 1) surface: An experimental and theoretical study Surface Science. 537: 134-152. DOI: 10.1016/S0039-6028(03)00609-5  0.553
2003 Alfonso DR, Cugini AV, Sholl DS. Density functional theory studies of sulfur binding on Pd, Cu and Ag and their alloys Surface Science. 546: 12-26. DOI: 10.1016/J.Susc.2003.08.053  0.349
2003 Skoulidas AI, Bowen TC, Doelling CM, Falconer JL, Noble RD, Sholl DS. Comparing atomistic simulations and experimental measurements for CH4/CF4 mixture permeation through silicalite membranes Journal of Membrane Science. 227: 123-136. DOI: 10.1016/J.Memsci.2003.08.021  0.341
2003 Kamakoti P, Sholl DS. A comparison of hydrogen diffusivities in Pd and CuPd alloys using density functional theory Journal of Membrane Science. 225: 145-154. DOI: 10.1016/J.Memsci.2003.07.008  0.766
2002 Skoulidas AI, Ackerman DM, Johnson JK, Sholl DS. Rapid transport of gases in carbon nanotubes. Physical Review Letters. 89: 185901. PMID 12398618 DOI: 10.1103/Physrevlett.89.185901  0.392
2002 Bockrath B, Johnson JK, Sholl DS, Howard B, Matranga C, Shi W, Sorescu D. Igniting nanotubes with a flash. Science (New York, N.Y.). 297: 192-3; author reply . PMID 12117006 DOI: 10.1126/Science.297.5579.192  0.38
2002 Power TD, Skoulidas AI, Sholl DS. Can chiral single walled carbon nanotubes be used as enantiospecific adsorbents? Journal of the American Chemical Society. 124: 1858-9. PMID 11866591 DOI: 10.1021/Ja017585X  0.328
2002 Asthagiri A, Sholl DS. First principles study of Pt adhesion and growth on SrO- and TiO2-terminated SrTiO3(100) The Journal of Chemical Physics. 116: 9914-9925. DOI: 10.1063/1.1476322  0.548
2002 Challa SR, Sholl DS, Johnson JK. Adsorption and separation of hydrogen isotopes in carbon nanotubes: Multicomponent grand canonical Monte Carlo simulations The Journal of Chemical Physics. 116: 814-824. DOI: 10.1063/1.1423665  0.442
2002 Asthagiri A, Feibelman PJ, Sholl DS. Topics in Catalysis. 18: 193-200. DOI: 10.1023/A:1013882404221  0.616
2002 Power TD, Sholl DS. Topics in Catalysis. 18: 201-208. DOI: 10.1023/A:1013834521060  0.363
2002 Maceiras DB, Sholl DS. Analysis of Binary Transport Diffusivities and Self-Diffusivities in a Lattice Model for Silicalite Langmuir. 18: 7393-7400. DOI: 10.1021/La025972U  0.319
2002 Power TD, Asthagiri A, Sholl DS. Atomically Detailed Models of the Effect of Thermal Roughening on the Enantiospecificity of Naturally Chiral Platinum Surfaces Langmuir. 18: 3737-3748. DOI: 10.1021/La011535O  0.347
2002 Goj A, Sholl DS, Akten ED, Kohen D. Atomistic simulations of CO2 and N2 adsorption in silica zeolites: The impact of pore size and shape Journal of Physical Chemistry B. 106: 8367-8375. DOI: 10.1021/Jp025895B  0.371
2002 Skoulidas AI, Sholl DS. Transport Diffusivities of CH4, CF4, He, Ne, Ar, Xe, and SF6in Silicalite from Atomistic Simulations The Journal of Physical Chemistry B. 106: 5058-5067. DOI: 10.1021/Jp014279X  0.356
2001 Challa SR, Sholl DS, Johnson JK. Light isotope separation in carbon nanotubes through quantum molecular sieving Physical Review B. 63. DOI: 10.1103/Physrevb.63.245419  0.325
2001 Sholl DS, Asthagiri A, Power TD. Naturally Chiral Metal Surfaces as Enantiospecific Adsorbents The Journal of Physical Chemistry B. 105: 4771-4782. DOI: 10.1021/Jp004524X  0.359
2001 Skoulidas AI, Sholl DS. Direct Tests of the Darken Approximation for Molecular Diffusion in Zeolites Using Equilibrium Molecular Dynamics The Journal of Physical Chemistry B. 105: 3151-3154. DOI: 10.1021/Jp0044274  0.346
2000 Sholl DS, Lee CK. Influences of concerted cluster diffusion on single-file diffusion of CF4 in AlPO4-5 and Xe in AlPO4-31 The Journal of Chemical Physics. 112: 817-824. DOI: 10.1063/1.480610  0.321
2000 Skoulidas AI, Sholl DS. Kinetics of hard sphere and chain adsorption into circular and elliptical pores The Journal of Chemical Physics. 113: 4379-4387. DOI: 10.1063/1.1288126  0.372
2000 Sholl DS. Predicting Single-Component Permeance through Macroscopic Zeolite Membranes from Atomistic Simulations Industrial & Engineering Chemistry Research. 39: 3737-3746. DOI: 10.1021/Ie000301H  0.308
2000 Sholl DS. Modeling single-component permeation through a zeolite membrane from atomic-scale principles Studies in Surface Science and Catalysis. 129: 649-654. DOI: 10.1016/S0167-2991(00)80268-2  0.36
1999 Power TD, Sholl DS. Enantiospecific adsorption of chiral hydrocarbons on naturally chiral Pt and Cu surfaces Journal of Vacuum Science & Technology a: Vacuum, Surfaces, and Films. 17: 1700-1704. DOI: 10.1116/1.581876  0.393
1999 Sholl DS. Characterizing adsorbate passage in molecular sieve pores Chemical Engineering Journal. 74: 25-32. DOI: 10.1016/S1385-8947(99)00050-9  0.411
1999 Sholl DS. Characterization of molecular cluster diffusion in AlPO4-5 using molecular dynamics Chemical Physics Letters. 305: 269-275. DOI: 10.1016/S0009-2614(99)00370-X  0.317
1998 Sholl DS, Tully JC. A generalized surface hopping method Journal of Chemical Physics. 109: 7702-7710. DOI: 10.1063/1.477416  0.521
1998 Sholl DS, Fichthorn KA. Response to “Comment on ‘Normal, single-file, and dual-mode diffusion of binary adsorbate mixtures in AlPO4-5’ ” [J. Chem. Phys. 109, 5691 (1998)] The Journal of Chemical Physics. 109: 5693-5694. DOI: 10.1063/1.476525  0.587
1998 Sholl DS. Adsorption of Chiral Hydrocarbons on Chiral Platinum Surfaces Langmuir. 14: 862-867. DOI: 10.1021/La9708546  0.355
1997 Sholl DS, Fichthorn KA, Skodje RT. Influence of cluster diffusion on the coarsening of Xe films on Pt(111) Journal of Vacuum Science and Technology a: Vacuum, Surfaces and Films. 15: 1275-1279. DOI: 10.1116/1.580575  0.686
1997 Sholl DS, Fichthorn KA. Concerted Diffusion of Molecular Clusters in a Molecular Sieve Physical Review Letters. 79: 3569-3572. DOI: 10.1103/Physrevlett.79.3569  0.567
1997 Sholl DS, Fichthorn KA. Effect of correlated flights on particle mobilities during single-file diffusion Physical Review E. 55: 7753-7756. DOI: 10.1103/Physreve.55.7753  0.583
1997 Sholl DS, Fichthorn KA. Normal, single-file, and dual-mode diffusion of binary adsorbate mixtures in AlPO4-5 The Journal of Chemical Physics. 107: 4384-4389. DOI: 10.1063/1.474779  0.588
1997 Sholl DS, Fichthorn KA. Comment on “Constant temperature molecular dynamics simulations by means of a stochastic collision model. II. The harmonic oscillator’’ [J. Chem. Phys. 104, 3732 (1996)] The Journal of Chemical Physics. 106: 1646-1647. DOI: 10.1063/1.473974  0.536
1997 Sholl DS. Adsorption kinetics of chemisorption by surface abstraction and dissociative adsorption The Journal of Chemical Physics. 106: 289-300. DOI: 10.1063/1.473194  0.38
1997 Raut JS, Sholl DS, Fichthorn KA. Molecular-dynamics simulation of structures and dynamics of n-butane adlayers on Pt (111) Surface Science. 389: 88-102. DOI: 10.1016/S0039-6028(97)80029-5  0.614
1996 Sholl DS, Skodje RT. Exact solutions of the monomer-monomer reaction: Segregation, poisoning, and interface evolution. Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics. 53: 335-342. PMID 9964265 DOI: 10.1103/Physreve.53.335  0.53
1996 Sholl DS, Skodje RT. Late-stage coarsening of adlayers by dynamic cluster coalescence Physica a: Statistical Mechanics and Its Applications. 231: 631-647. DOI: 10.1016/0378-4371(96)00112-4  0.543
1996 Sholl DS, Skodje RT. A model surface reaction on stepped surfaces Surface Science. 345: 173-184. DOI: 10.1016/0039-6028(96)80015-X  0.611
1995 Sholl DS, Skodje RT. Diffusion of clusters of atoms and vacancies on surfaces and the dynamics of diffusion-driven coarsening. Physical Review Letters. 75: 3158-3161. PMID 10059509 DOI: 10.1103/Physrevlett.75.3158  0.593
1995 Sholl DS, Skodje RT. Kinetic phase transitions and bistability in a model surface reaction II. Spatially inhomogeneous theories Surface Science. 334: 305-317. DOI: 10.1016/0039-6028(95)00467-X  0.594
1995 Sholl DS, Skodje RT. Kinetic phase transitions and bistability in a model surface reaction I. Monte Carlo simulations Surface Science. 334: 295-304. DOI: 10.1016/0039-6028(95)00466-1  0.595
1994 Sholl DS, Skodje RT. Comment on ‘‘A theoretical stochastic model for the A+1/2B2→O reaction’’ [J. Chem. Phys. 98, 10017 (1993)] Journal of Chemical Physics. 101: 855-856. DOI: 10.1063/1.468091  0.564
1994 Sholl DS, Skodje RT. Diffusion of xenon on a platinum surface: the influence of correlated flights Physica D: Nonlinear Phenomena. 71: 168-184. DOI: 10.1016/0167-2789(94)90188-0  0.611
1994 Sholl DS, Skodje RT. Comment on "a theoretical stochastic model for the A+1/2B 2→O reaction" [J. Chem. Phys. 98, 10017 (1993)] The Journal of Chemical Physics. 101: 855-856.  0.486
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