Selective Uptake of Ethane/Ethylene Mixtures by UTSA-280 is Driven by Reversibly Coordinated Water Defects

Y. Gong, X. Cai, W. You, X. Jiang, W. Liu, R. Lively, K. S. Walton, D. S. Sholl "Selective Uptake of Ethane/Ethylene Mixtures by UTSA-280 is Driven by Reversibly Coordinated Water Defects" Chem. Mater. 2023 35, 7, 2956–2966

Two-Dimensional Energy Histograms as Features for Machine Learning to Predict Adsorption in Diverse Nanoporous Materials

K. Shi, Z. Li, D. M. Anstine, D. Tang, C. M. Colina, D. S. Sholl, J. Ilja Siepmann, and R. Q. Snurr "Two-Dimensional Energy Histograms as Features for Machine Learning to Predict Adsorption in Diverse Nanoporous Materials" J. Chem. Theory Comput. 2023 XXXX, XXX, XXX-XXX

Identifying High-Performance Metal–Organic Frameworks for Low-Temperature Oxygen Recovery from Helium by Computational Screening

S. Jamdade, R. Gurnani, H. Fang, S. E. Boulfelfel, R. Ramprasad, and D. S. Sholl "Identifying High-Performance Metal–Organic Frameworks for Low-Temperature Oxygen Recovery from Helium by Computational Screening" Industrial & Engineering Chemistry Research 2023 62 (4), 1927-1935

Development of Porous Crystalline Materials for Selective Binding of O2 from Air

J. Sun, F. Gharagheizi, H. Fang, P. I. Ravikovitch, and D. S. Sholl "Development of Porous Crystalline Materials for Selective Binding of O2 from Air" J. Phys. Chem. C, 2023, 127 1, 776–787,

Assessment of Acid Gas Adsorption Selectivities in MIL-125-NH2

C. Li, Z. Yu, K. Cui, J. R. Schmidt, D. S. Sholl, and R. P. Lively "Assessment of Acid Gas Adsorption Selectivities in MIL-125-NH2" J. Phys. Chem. C, 126, 50, 21414–21425, 2022

Trends in Siting of Metals in Heterometallic Nd–Yb Metal–Organic Frameworks and Molecular Crystals

I. A. Ibikunle, Y. Yang, N. R. Valdez, M. A. Rodriguez, J. A. Harvey, D. F. Sava Gallis, and D.S. Sholl "Trends in Siting of Metals in Heterometallic Nd–Yb Metal–Organic Frameworks and Molecular Crystals" ACS Appl. Mater. Interfaces , 14, 48, 54349–54358, 2022

Adapting UFF4MOF for Heterometallic Rare-Earth Metal–Organic Frameworks

Y. Yang, I. A. Ibikunle, D. F. Sava Gallis, and D.S. Sholl "Adapting UFF4MOF for Heterometallic Rare-Earth Metal–Organic Frameworks" ACS Appl. Mater. Interfaces , 14, 48, 54101–54110, 2022

Theoretical Pathway toward Improved Reverse Osmosis Membrane Selectivity for Neutral Solutes: Inspiration from Gas Separations

H. D. White, H. G. Huang, M. C. D’Amaro, E. A. Mignone, D.S. Sholl, and R. P. Lively "Theoretical Pathway toward Improved Reverse Osmosis Membrane Selectivity for Neutral Solutes: Inspiration from Gas Separations" J. Phys. Chem. C , 126, 45, 19496–19506, 2022

Achieving order of magnitude increases in CO2 reduction reaction efficiency by product separations and recycling

A. Sarswat, D.S. Sholl, and R. P. Lively "Achieving order of magnitude increases in CO2 reduction reaction efficiency by product separations and recycling" Sustainable Energy Fuels, 6, 4598-4604 2022

Metal–Organic Framework Integrating Ionic Framework and Bimetallic Coupling Effect for Highly Efficient Oxygen Evolution Reaction

S. Li., T. Wang, D. Tang, Y. Yang, Y. Tian, F. Cui, J. Sun, X. Jing, D. S. Sholl, G. Zhu "Metal–Organic Framework Integrating Ionic Framework and Bimetallic Coupling Effect for Highly Efficient Oxygen Evolution Reaction" Adv. Sci. 2203712, 2022

Curated Collection of More than 20,000 Experimentally Reported One-Dimensional Metal–Organic Frameworks

F. Gharagheizi, Z. Yu, and D.S. Sholl "Curated Collection of More than 20,000 Experimentally Reported One-Dimensional Metal–Organic Frameworks" ACS Appl. Mater. Interfaces, 14, 37, 42258–42266, 2022

Point Defects Control Guest Molecule Diffusion in the 1D Pores of Zn(tbip)

X. Cai and D. S. Sholl, "Point Defects Control Guest Molecule Diffusion in the 1D Pores of Zn(tbip)" J. Phys. Chem. C. 126, 33, 14321-14328, 2022

Kinetic Model of Acid Gas Induced Defect Propagation in Zeolitic Imidazolate Frameworks

K. Cui, S. Nair, D. S. Sholl, J. R. Schmidt, "Kinetic Model of Acid Gas Induced Defect Propagation in Zeolitic Imidazolate Frameworks" J. Phys. Chem. Lett. 13, 28, 6541-6548 2022

Gaussian approximation of dispersion potentials for efficient featurization and machine-learning predictions of metal-organic frameworks

S. Choi, D. S. Sholl, A. J. Medford, "Gaussian approximation of dispersion potentials for efficient featurization and machine-learning predictions of metal-organic frameworks" J. Chem. Phys. 156, 214108 2022

In silico design of microporous polymers for chemical separations and storage

D. M. Anstine, D. S. Sholl, J. I. Siepmann, R. Q. Snurr, A. Aspuru-Guzik, C. M. Colina, "In silico design of microporous polymers for chemical separations and storage" Current Opinion in Chemical Engineering 2022, Volume 36, June 2022, 100795

Discrepancy quantification between experimental and simulated data of CO2 adsorption isotherm using hierarchical Bayesian estimation

S. Kojima, J. Park, ..., K. S. Walton, M. J. Reallf, D. S. Sholl, ..., and Y. Kawajiri, "Discrepancy quantification between experimental and simulated data of CO2 adsorption isotherm using hierarchical Bayesian estimation" Sep. Purif. Technol. 2022, 296, 121371

Effect of Loading on the Water Stability of the Metal–Organic Framework DMOF-1 [Zn(bdc)(dabco)0.5]

C. Chen, Z. Yu, D. S. Sholl, and K. S. Walton, "Effect of Loading on the Water Stability of the Metal–Organic Framework DMOF-1 [Zn(bdc)(dabco)0.5]" J. Phys. Chem. Lett. 13, 28, 6541-6548 2022

How Reproducible are Surface Areas Calculated from the BET Equation?

J. W. M. Osterrieth, J. Rampersad, ... , D. S. Sholl, R. Thyagarajan, ... , and David Fairen-Jimenez "How Reproducible are Surface Areas Calculated from the BET Equation?" Adv. Mater. 2022, 34, 27, 2201502

Molecular Simulations of CH4 and CO2 Diffusion in Rigid Nanoporous Amorphous Materials

R. Thyagarajan and D. S. Sholl, "Molecular Simulations of CH4 and CO2 Diffusion in Rigid Nanoporous Amorphous Materials" J. Phys. Chem. C. 2022, 126, 19, 8530-8538

Accelerating Solvent Selection for Type II Porous Liquids

C. W. Chang, I. Borne, R. M. Lawler, Z. Yu, S. S. Jang, R. P. Lively, and D. S. Sholl"Accelerating Solvent Selection for Type II Porous Liquids" J. Am. Chem. Soc. 2022, 144, 9, 4071–4079

Opening the Toolbox: 18 Experimental Techniques for Measurement of Mixed Gas Adsorption

D. Shade, B. W. S. Bout, D. S. Sholl, K. S. Walton "Opening the Toolbox: 18 Experimental Techniques for Measurement of Mixed Gas Adsorption" Ind. Eng. Chem. Res. 2022, 61, 6, 2367–2391

Experimentally Verified Alkane Adsorption Isotherms in Nanoporous Materials from Literature Meta-Analysis

L. W. Bingel, K. S. Walton, D. S. Sholl "Experimentally Verified Alkane Adsorption Isotherms in Nanoporous Materials from Literature Meta-Analysis" J. Chem. Eng. Data 2022, 67, 7, 1757-1764

Exemplar Mixtures for Studying Complex Mixture Effects in Practical Chemical Separations

D. S. Sholl, R. P. Lively "Exemplar Mixtures for Studying Complex Mixture Effects in Practical Chemical Separations" JACS Au 2022, 2, 2, 322–327

Single-walled zeolitic nanotubes

A. Korde, B. Min, E. Kapaca, O. Knio, I. Nezam, Z. Wang, J. Leisen, X. Yin, X. Zhang, D. S. Sholl, X. Zou, T. Willhammar, C. W. Jones, S. Nair "Single-walled zeolitic nanotubes" Science 2022, 62-66, 375, 6576

A systematic examination of the impacts of MOF flexibility on intracrystalline molecular diffusivities

Y. Yang, D. S. Sholl "A systematic examination of the impacts of MOF flexibility on intracrystalline molecular diffusivities" J. Mater. Chem. A 2022, 10, 4242

Incorporating Flexibility Effects into Metal–Organic Framework Adsorption Simulations Using Different Models

Z. Yu, D. M. Anstine, S. E. Boulfelfel, C. Gu, C. M. Colina, D. S. Sholl "Incorporating Flexibility Effects into Metal–Organic Framework Adsorption Simulations Using Different Models" ACS Appl. Mater. Interfaces 2021,13, 51, 61305–61315

Comprehensive Assessment of the Accuracy of the Ideal Adsorbed Solution Theory for Predicting Binary Adsorption of Gas Mixtures in Porous Materials

F. Gharagheizi, D. S. Sholl "Comprehensive Assessment of the Accuracy of the Ideal Adsorbed Solution Theory for Predicting Binary Adsorption of Gas Mixtures in Porous Materials" Ind. Eng. Chem. Res. 2022,61, 1, 727–739

A Transferable Force Field for Predicting Adsorption and Diffusion of Small Molecules in Alkali Metal Exchanged Zeolites with Coupled Cluster Accuracy

S. E. Boulfelfel, J. M. Findley, H. Fang, A. S. S. Daou, P. I. Ravikovitch, D. S. Sholl "A Transferable Force Field for Predicting Adsorption and Diffusion of Small Molecules in Alkali Metal Exchanged Zeolites with Coupled Cluster Accuracy" J. Phys. Chem. C 2021,125, 48, 26832–26846

Computational Screening of MOFs and Zeolites for Direct Air Capture of Carbon Dioxide under Humid Conditions

J. M. Findley, D. S. Sholl "Computational Screening of MOFs and Zeolites for Direct Air Capture of Carbon Dioxide under Humid Conditions" J. Phys. Chem. C 2021,125, 44, 24630-24639

Controlled Demolition and Reconstruction of Imidazolate and Carboxylate Metal-Organic Frameworks by Acid Gas Exposure and Linker Treatment

A. Ganesan, S. C. Purdy, Z. Yu, S. Bhattacharyya, K. Page, D. S. Sholl, and S. Nair "Controlled Demolition and Reconstruction of Imidazolate and Carboxylate Metal-Organic Frameworks by Acid Gas Exposure and Linker Treatment" Ind. Eng. Chem. Res. 2021, 60, 43, 15582-15592

High-Throughput Screening of Anion-Pillared Metal-Organic Frameworks for the Separation of Light Hydrocarbons

C. Gu, J. Liu, D. S. Sholl "High-Throughput Screening of Anion-Pillared Metal-Organic Frameworks for the Separation of Light Hydrocarbons" J. Phys. Chem. C 2021, 125, 36, 20076-20086

Efficient Models for Predicting Temperature-Dependent Henry's Constants and Adsorption Selectivities for Diverse Collections of Molecules in Metal-Organic Frameworks

X. Yu, S. Choi, D. Tang, A. J. Medford, D. S. Sholl "Efficient Models for Predicting Temperature-Dependent Henry's Constants and Adsorption Selectivities for Diverse Collections of Molecules in Metal-Organic Frameworks" J. Phys. Chem. C 2021, 125, 32, 18046-18057

Interpretable Machine Learning-Based Predictions of Methane Uptake Isotherms in Metal-Organic Frameworks

R. Gurnani, Z. Yu, C. Kim, D. S. Sholl, R. Ramprasad "Interpretable Machine Learning-Based Predictions of Methane Uptake Isotherms in Metal-Organic Frameworks" Chemistry of Materials 2021, 33, 10, 3543-3552.

Adsorption space for microporous polymers with diverse adsorbate species

D. M. Anstine, D. Tang, D. S. Sholl, C. M. Colina "Adsorption space for microporous polymers with diverse adsorbate species" npj Computational Materials 7, 53 (2021).

A Transferable Force Field for Predicting Adsorption and Diffusion of Hydrocarbons and Small Molecules in Silica Zeolites with Coupled-Cluster Accuracy

J. M. Findley, S. E. Boulfelfel, H. Fang, G. Muraro, P. I. Ravikovitch, D. S. Sholl "A Transferable Force Field for Predicting Adsorption and Diffusion of Hydrocarbons and Small Molecules in Silica Zeolites with Coupled-Cluster Accuracy" J. Phys. Chem. C (2021),125, 15, 8418-8429.

Quantifying Impact of Intrinsic Flexibility on Molecular Adsorption in Zeolites

A. S. S. Daou, J. M. Findley, H. Fang, S. E. Boulfelfel, P. I. Ravikovitch, D. S. Sholl, "Quantifying Impact of Intrinsic Flexibility on Molecular Adsorption in Zeolites" J. Phys. Chem. C (2021),125, 9, 5296-5305.

Construction of an Anion-Pillared MOF Database and the Screening of MOFs Suitable for Xe/Kr Separation

C. Gu, Z. Yu, J. Liu, D. S. Sholl, "Construction of an Anion-Pillared MOF Database and the Screening of MOFs Suitable for Xe/Kr Separation" ACS Appl. Mater. Interfaces (2021), 13, 9, 11039-11049.

A Collection of More than 900 Gas Mixture Adsorption Experiments in Porous Materials from Literature Meta-Analysis

X. Cai, F. Gharagheizi, L. W. Bingel, D. Shade, K. S. Walton, and D. S. Sholl, "A Collection of More than 900 Gas Mixture Adsorption Experiments in Porous Materials from Literature Meta-Analysis" Ind. Eng. Chem. Res. 2021, 60, 1, 639-651.

Analysis of Energetics and Economics of Sub-ambient Hybrid Post-Combustion CO2 Capture

S. DeWitt, R. Awati, H. R. Landa, J. Park, Y. Kawajiri, D. S. Sholl, M. Realff, R. Lively, "Analysis of Energetics and Economics of Sub-ambient Hybrid Post-Combustion CO2 Capture" Authorea (2021).

First-principles study of electronic and optical properties of ternary compounds AuBX2 (X= S, Se, Te) and AuMTe2 (M= Al, In, Ga)

M. S. Yaseen, J. Sun, H. Fang, G.Murtaza, D. S. Sholl, "First-principles study of electronic and optical properties of ternary compounds AuBX2 (X= S, Se, Te) and AuMTe2 (M= Al, In, Ga)" Solid State Sciences ,Volume 111, 2021, 106508, ISSN 1293-2558.

In-situ IR Spectroscopy Study of Reactions of C3 Oxygenates on Heteroatom (Sn, Mo, and W) doped BEA Zeolites and the Effect of Co-adsorbed Water

S. Najmi, J. So, E. Stavitski, W. McDermott, Y. Lyu, S. P. Burt, I. Hermans, D. S. Sholl, C. Sievers, "In-situ IR Spectroscopy Study of Reactions of C3 Oxygenates on Heteroatom (Sn, Mo, and W) doped BEA Zeolites and the Effect of Co-adsorbed Water" ChemCatChem (2020).

Spin-Crossover Effects in Reversible O2 Binding on a Dinuclear Cobalt(II) Complex

J. Sun, H. Fang, P. I. Ravikovitch, D. S. Sholl, "Spin-Crossover Effects in Reversible O2 Binding on a Dinuclear Cobalt(II) Complex" J. Phys. Chem. C (2020), 124, 49, 26843-26850.

Experimentally Verified Alcohol Adsorption Isotherms in Nanoporous Materials from Literature Meta-Analysis

L. W. Bingel, A. Chen, M. Agrawal, and D. S. Sholl, "Experimentally Verified Alcohol Adsorption Isotherms in Nanoporous Materials from Literature Meta-Analysis" J. Chem. Eng. Data (2020), 65, 10, 4970-4979.

A Database of Porous Rigid Amorphous Materials

R. Thyagarajan, and D. S. Sholl, "A Database of Porous Rigid Amorphous Materials" Chem. Mater. (2020), 32, 18, 8020-8033.

Quantitatively Predicting Impact of Structural Flexibility on Molecular Diffusion in Small Pore Metal-Organic Frameworks - A Molecular Dynamics Study of Hypothetical ZIF-8 Polymorphs

C. Han, Y. Yang, and D. S. Sholl, " Quantitatively Predicting Impact of Structural Flexibility on Molecular Diffusion in Small Pore Metal-Organic Frameworks - A Molecular Dynamics Study of Hypothetical ZIF-8 Polymorphs" J. Phys. Chem. C (2020), 124, 37, 20203-20212 .

Effect of Humidity on the Sorption of H2S from Multicomponent Acid Gas Streams on Silica-Supported Sterically Hindered and Unhindered Amines

C. N. Okonkwo, H. Fang, D. S. Sholl, J. E. Leisen, and C. W. Jones, "Effect of Humidity on the Sorption of H2S from Multicomponent Acid Gas Streams on Silica-Supported Sterically Hindered and Unhindered Amines" ACS Sustainable Chem. Eng. (2020), 8, 27, 10102-10114.

Tuning the Wettability of Metal-Organic Frameworks via Defect Engineering for Efficient Oil/Water Separation

Yi Huang, Y. Jiao, T. Chen, Y. Gong, S. Wang, Y. Liu, D. S. Sholl, and K. S. Walton, "Tuning the Wettability of Metal-Organic Frameworks via Defect Engineering for Efficient Oil/Water Separation" ACS Appl. Mater. Interfaces 2020, 12, 30, 34413-34422.

Molecular Dynamics Investigation of Surface Resistances in Zeolite Nanosheets

O. Knio, H. Fang, S. E. Boulfelfel, S. Nair, and D. S. Sholl, "Molecular Dynamics Investigation of Surface Resistances in Zeolite Nanosheets" J. Phys. Chem. C 2020, 124, 28, 15241-15252 .

Tuning the Structures of Metal-Organic Frameworks via a Mixed-Linker Strategy for Ethylene/Ethane Kinetic Separation

R. Lyndon, W. You, Y. Ma, J. Bacsa, Y. Gong, E. E. Stangland, K. S. Walton, D. S. Sholl, R. P. Lively, "Tuning the Structures of Metal-Organic Frameworks via a Mixed-Linker Strategy for Ethylene/Ethane Kinetic Separation" Chemistry of Materials (2020).

Watching Water, Sodium, and Chloride Passing through a Graphitic Pore

D. S. Sholl, "Watching Water, Sodium, and Chloride Passing through a Graphitic Pore" Matter (2020).

Impact of Intrinsic Framework Flexibility for Selective Adsorption of Sarin in Non-Aqueous Solvents using Metal-Organic Frameworks

J. Park, M. Agrawal, D. F. S. Gallis, J. Harvey, J. Greathouse, D. S. Sholl, "Impact of Intrinsic Framework Flexibility for Selective Adsorption of Sarin in Non-Aqueous Solvents using Metal-Organic Frameworks" Physical Chemistry Chemical Physics (2020).

Selecting Adsorbents to Separate Diverse Near-Azeotropic Chemicals

F. Gharagheizi, D. Tang, D. S. Sholl, "Selecting Adsorbents to Separate Diverse Near-Azeotropic Chemicals" J. Phys. Chem. C 124, 6, 3664-3670, (2020).

A Strong Test of Atomically Detailed Models of Molecular Adsorption in Zeolites Using Multilaboratory Experimental Data for CO2 Adsorption in Ammonium ZSM-5

H. Fang, J. Findley, G. Muraro, P. I. Ravikovitch, D. S. Sholl, "A Strong Test of Atomically Detailed Models of Molecular Adsorption in Zeolites Using Multilaboratory Experimental Data for CO2 Adsorption in Ammonium ZSM-5" J. Phys. Chem. Lett. 11, 2, 471-477, (2020).

Hierarchical Bayesian estimation for adsorption isotherm parameter determination

C. Shih, J. Park, D. S. Sholl, M. J. Realff, T. Yajima, Y. Kawajiri, "Hierarchical Bayesian estimation for adsorption isotherm parameter determination" Chemical Engineering Science, Volume 214, 115435 (2020).

Understanding Dealumination Mechanisms in Protonic and Cationic Zeolites

J. Sun, H. Fang, P. I. Ravikovitch, D. S. Sholl, "Understanding Dealumination Mechanisms in Protonic and Cationic Zeolites" J. Phys. Chem. C, 124, 1, 668-676 (2020).

How Well Do Approximate Models of Adsorption-Based CO2 Capture Processes Predict Results of Detailed Process Models?

J. Park, H. O. Rubiera Landa, Y. Kawajiri, M. J. Realff, R. P. Lively, D. S. Sholl, "How Well Do Approximate Models of Adsorption-Based CO2 Capture Processes Predict Results of Detailed Process Models?" Ind. Eng. Chem. Res. 59, 15, 7097-7108, (2019).

Does repeat synthesis in materials chemistry obey a power law?

M. Agrawal, R. Han, D. Herath, and D. S. Sholl, "Does repeat synthesis in materials chemistry obey a power law?" PNAS (2019).

Quantitative Correlations for the Durability of Zeolitic Imidazolate Frameworks in Humid SO2

S. Bhattacharyya, D. S. Sholl, S. Nair, "Quantitative Correlations for the Durability of Zeolitic Imidazolate Frameworks in Humid SO2" Ind. Eng. Chem. Res., 59, 1, 245-252 (2019).

Determining Diffusion Coefficients of Chemical Warfare Agents in Metal-Organic Frameworks

M. Agrawal, S. E. Boulfelfel, D. F. Sava Gallis, J. A. Greathouse, and D. S. Sholl, "Determining Diffusion Coefficients of Chemical Warfare Agents in Metal-Organic Frameworks" J. Phys. Chem. Lett., 10, 24, 7823-7830 (2019).

Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal-Organic Framework Database: CoRE MOF 2019

Y. G. Chung, E. Haldoupis, B. J. Bucior, M. Haranczyk, S. Lee, H. Zhang, K. D. Vogiatzis, M. Milisavljevic, S. Ling, J. S. Camp, B. Slater, J. I. Siepmann, D. S. Sholl, R. Q. Snurr, "Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal-Organic Framework Database: CoRE MOF 2019." J. Chem. Eng. Data, 64, 12, 5985-5998 (2019).

Five Easy Ways To Make Your Research More Reproducible

Sholl, D. S, "Five Easy Ways To Make Your Research More Reproducible." Langmuir, 35, 41, 13257-13258 (2019).

Synthesizing New Hybrid Zeolitic Imidazolate Frameworks by Controlled Demolition and Reconstruction

Jayachandrababu, K. C.; Chiang, Y.; Zhang F.;Korde A.; Han R.; Bhattacharyya S.;Sholl, D. S; Nair S., "Synthesizing New Hybrid Zeolitic Imidazolate Frameworks by Controlled Demolition and Reconstruction." ACS Materials Lett., 1, 4, 447-451 (2019).

Effect of intrinsic flexibility on adsorption properties of metal-organic frameworks at dilute and non-dilute loadings

Agrawal, M.; Sholl, D. S. "Effect of intrinsic flexibility on adsorption properties of metal-organic frameworks at dilute and non-dilute loadings." ACS Applied Materials & Interfaces, 11, 31060-31068 (2019).

Significant Temperature Dependence of the Isosteric Heats of Adsorption of Gases in Zeolites Demonstrated by Experiments and Molecular Simulations

Hyla, A. S.; Fang, H.; Boulfelfel, S. E.; Muraro, G.; Paur, C. S.; Strohmaier, K. G.; Ravikovitch, P. I.; Sholl, D. S. "Significant Temperature Dependence of the Isosteric Heats of Adsorption of Gases in Zeolites Demonstrated by Experiments and Molecular Simulations." Journal of Physical Chemistry C, 123, 20405-20412 (2019).

Rapid Prediction of Adsorption Isotherms of a Diverse Range of Molecules in Hyper-Cross-Linked Polymers

Tang, D.; Kupgan, G.; Colina, C. M.; Sholl, D. S. "Rapid Prediction of Adsorption Isotherms of a Diverse Range of Molecules in Hyper-Cross-Linked Polymers." Journal of Physical Chemistry C, 123(29), 17884-17893 (2019).

In-situ ATR-IR study of surface reaction during aqueous phase reforming of glycerol, sorbitol and glucose over Pt/Al2O3

So, J.; Chung, Y.; Sholl, D. S., Sievers, C. "In-situ ATR-IR study of surface reaction during aqueous phase reforming of glycerol, sorbitol and glucose over Pt/Al2O3." Molecular Catalysis, 475, 100423 (2019).

Sorption and Transport of Vapors in ZIF-11: Adsorption, Diffusion, and Linker Flexibility

Pimentel, B. R.; Jue, M. L.; Zhou, E. K.; Verploegh, R. J.; Leisen J.; Sholl, D. S; Lively, R. P. "Sorption and Transport of Vapors in ZIF-11: Adsorption, Diffusion, and Linker Flexibility." Journal of Physical Chemistry C, 123(20), 12862-12870 (2019).

Does Chemical Engineering Research Have a Reproducibility Problem?

Han, R.; Walton, K. S.; Sholl, D. S. "Does Chemical Engineering Research Have a Reproducibility Problem?" Annual Review of Chemical and Biomolecular Engineering, 10:43-57 (2019).

Screening Diffusion of Small Molecules in Flexible Zeolitic Imidazolate Frameworks Using a DFT Parameterized Force Field

Verploegh, R. J.; Kulkarni, A.; Boulfelfel, S.; Haydak, J. C.; Tang, D.; Sholl, D. S. "Screening Diffusion of Small Molecules in Flexible Zeolitic Imidazolate Frameworks Using a DFT Parameterized Force Field." Journal of Physical Chemistry C, 123(14), 9153-9167 (2019).

Propagation of Degradation-Induced Defects in Zeolitic Imidazolate Frameworks

Han, R.; Tyminska, N.; Schmidt, J. R.; Sholl, D. S. "Propagation of Degradation-Induced Defects in Zeolitic Imidazolate Frameworks." Journal of Physical Chemistry C, 123(11), 6655-6666 (2019).

Predictions of Hg0 and HgCl2 Adsorption Properties in UiO-66 from Flue Gas Using Molecular Simulations

Tang, H.; Fang, H.; Duan, Y.; Sholl, D. S. "Predictions of Hg0 and HgCl2 Adsorption Properties in UiO-66 from Flue Gas Using Molecular Simulations." Journal of Physical Chemistry C, 123(10), 5972-5979 (2019).

Stability of Zeolitic Imidazolate Frameworks in NO2

Bhattacharyya, S.; Han, R.; Joshi, J. N.; Guanghui, Z.; Lively, R. P.; Walton, K. S.; Sholl, D. S.; Nair, S. "Stability of Zeolitic Imidazolate Frameworks in NO2." Journal of Physical Chemistry C, 123(4), 2336-2346 (2019).

In silico Prediction of Structural Properties of a Racemic Porous Organic Cage Crystal

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." Journal of Physical Chemistry C, 123(3), 1720-1729 (2019).

A Database of Computation-Ready 2D Zeolitic Slabs

Knio, O.; Medford, A. J.; Nair, S.; Sholl, D. S. "A Database of Computation-Ready 2D Zeolitic Slabs." Chemistry of Materials, 31(2) 353-364 (2019).

Moving Beyond Adsorption Capacity in Design of Adsorbents for CO2 Capture from Ultradilute Feeds: Kinetics of CO2 Adsorption in Materials with Stepped Isotherms

Darunte, L. A.; Sen, T.; Bhawanani, C.; Walton, K. S.; Sholl, D. S.; Realff, M. J.; Jones, C. W. "Moving Beyond Adsorption Capacity in Design of Adsorbents for CO2 Capture from Ultradilute Feeds: Kinetics of CO2 Adsorption in Materials with Stepped Isotherms." Industrial and Engineering Chemistry Research, 58(1), 366-377 (2019).

Tuning Binding Tendencies of Small Molecules in Metal-Organic Frameworks with Open Metal Sites by Metal Substitution and Linker Functionalization

You, W.; Liu, Y.; Howe, J. D.; Tang, D.; Sholl, D. S. "Tuning Binding Tendencies of Small Molecules in Metal-Organic Frameworks with Open Metal Sites by Metal Substitution and Linker Functionalization." Journal of Physical Chemistry C, 122(48), 27486-27494 (2018).

How Useful Are Common Simulants of Chemical Warfare Agents at Predicting Adsorption Behavior?

Agrawal, M.; Sava Gallis, D. F.; Greathouse, J. A.; Sholl, D. S. "How Useful Are Common Simulants of Chemical Warfare Agents at Predicting Adsorption Behavior?." Journal of Physical Chemistry C, 122(45), 26061-26069 (2018).

Molecular Simulation of Capture of Sulfur-Containing Gases by Porous Aromatic Frameworks

Zang, D.; Jing, X.; Sholl, D. S.; Sinnott, S. B. "Molecular Simulation of Capture of Sulfur-Containing Gases by Porous Aromatic Frameworks." Journal of Physical Chemistry C, 122 (32), 18456-18467 (2018).

Assessing the Impact of Point Defects on Molecular Diffusion in ZIF-8 Using Molecular Simulations

Han, C.; Verploegh, R. J.; Sholl, D. S. "Assessing the Impact of Point Defects on Molecular Diffusion in ZIF-8 Using Molecular Simulations." Journal of Physical Chemistry Letters, 9, 4037-4044 (2018).

Acid Gas Stability of Zeolitic Imidazolate Frameworks: Generalized Kinetic and Thermodynamic Characteristics

Bhattacharyya, S.; Han, R.; Kim, W-G.;Chiang, Y.; Jayachandrababu, K. C.; Hungerford, J. T.; Dutzer, M. R.; Ma, C.; Walton, K. S.; Sholl, D. S.; Niar, S. "Acid Gas Stability of Zeolitic Imidazolate Frameworks: Generalized Kinetic and Thermodynamic Characteristics." Chemistry of Materials, 30(12), 4089-4101 (2018).

First-Principles-Derived Force Fields for CH4 Adsorption and Diffusion in Siliceous Zeolites

Fang, H.; Awati, R.; Boulfelfel, S.; Ravikovitch, P. I.; Sholl, D. S. "First-Principles-Derived Force Fields for CH4 Adsorption and Diffusion in Siliceous Zeolites." Journal of Physical Chemistry C, 122(24), 12880-12891 (2018).

The Effect of Aluminum Short-Range Ordering on Carbon Dioxide Adsorption in Zeolites

Findley, J. M.; Ravikovitch, P. I.; Sholl, D. S. "The Effect of Aluminum Short-Range Ordering on Carbon Dioxide Adsorption in Zeolites." Journal of Physical Chemistry C, 122(23), 12332-12340 (2018).

Efficiently Exploring Adsorption Space to Identify Privileged Adsorbents for Chemical Separations of a Diverse Set of Molecules

Tang, D.; Wu, Y.; Verploegh, R. J.; Sholl, D. S. "Efficiently Exploring Adsorption Space to Identify Privileged Adsorbents for Chemical Separations of a Diverse Set of Molecules." ChemSusChem, 11, 1567-1575 (2018).

Competitive Binding of Ethylene, Water, and Carbon Monoxide in Metal-Organic Framework Materials with Open Cu Sites

You, W.; Liu, Y.; Howe, J. D.; Sholl, D. S. "Competitive Binding of Ethylene, Water, and Carbon Monoxide in Metal-Organic Framework Materials with Open Cu Sites." Journal of Physical Chemistry C, 122, 8960-8966 (2018).

Quantitative Predictions of Molecular Diffusion in Binary Mixed-Linker Zeolitic Imidazolate Frameworks Using Molecular Simulations

Verploegh, R. J.; Wu, Y.; Boulfelfel, S. E.; Sholl, D. S. "Quantitative Predictions of Molecular Diffusion in Binary Mixed-Linker Zeolitic Imidazolate Frameworks Using Molecular Simulations." Journal of Physical Chemistry C, 122, 5627-5638 (2018).

Insights into the Stability of Zeolitic Imidazolate Frameworks in Humid Acidic Environments from First-Principles Calculations

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." Journal of Physical Chemistry C, 122, 4339-4348 (2018).

Liquid-phase multicomponent adsorption and separation of xylene mixtures by flexible MIL-53 adsorbents

Agrawal, M.; Bhattacharyya, S.; Huang, Y.; Jayachandrababu, K. C.; Murdock, C. R.; Bentley, J. A.; Rivas-Cardona, A.; Mertens, M. M.; Walton, K. S.; Sholl, D. S.; Nair, S. "Liquid-phase multicomponent adsorption and separation of xylene mixtures by flexible MIL-53 adsorbents." Journal of Physical Chemistry C, 122, 386-297 (2018).

Formation mechanisms and defect engineering of imine-based porous organic cages

Zhu, G.; Liu, Y.; Flores, L.; 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." Chemistry of Materials, 30, 262-272 (2018).

Writing Theory and Modeling Papers for Langmuir: The Good, the Bad, and the Ugly

Zuilhof, H.; Yu, S-H.; Sholl, D. S. "Writing Theory and Modeling Papers for Langmuir: The Good, the Bad, and the Ugly." Langmuir, 34, 1817-1818 (2018).

How Reproducible Are Isotherm Measurements in Metal-Organic Frameworks?

Park, J.; Howe, J. D.; Sholl, D. S. "How Reproducible Are Isotherm Measurements in Metal-Organic Frameworks?" Chemistry of Materials, 29, 10487-10495 (2017).

CO2 dynamics in pure and mixed-metal MOFs with open metal sites

Marti, R. M.; Howe, J. D.; Morelock, C. R.; Conradi, M. S.; Walton, K. S.; Sholl, D. S.; Hayes, S. E. "CO2 dynamics in pure and mixed-metal MOFs with open metal sites." Journal of Physical Chemistry C, 121, 25778-25787 (2017).

Research challenges in avoiding "showstoppers" in developing materials for large-scale energy applications

Walton, K. S.; Sholl, D. S. "Research challenges in avoiding "showstoppers" in developing materials for large-scale energy applications." Joule, 1, 208-211 (2017).

Heat-treatment of defective UiO-66 from modulated synthesis: Adsorption and stability studies

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." Journal of Physical Chemistry C, 121, 23471-23479 (2017).

Recovery of acid-gas-degraded zeolitic imidazolate frameworks by solvent-assisted crystal redemption (SACRed)

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 Applied Materials and Interfaces, 9, 34597-34602 (2017).

Computational screening of functionalized UiO-66 materials for selective contaminant removal from air

Demir, H.; Walton, K. S.; Sholl, D. S. "Computational screening of functionalized UiO-66 materials for selective contaminant removal from air." Journal of Physical Chemistry C, 121, 20396-20406 (2017).

Effect of surface structure of TiO2 nanoparticles on CO2 adsorption and SO2 resistance

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 Chemistry & Engineering, 5, 9295-9306 (2017).

Butanol separation from humid CO2-containing multicomponent vapor mixtures by zeolitic imidazolate frameworks

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 Chemistry & Engineering, 5, 9467-9476 (2017).

Modeling and process simulation of hollow fiber membrane reactor systems for propane dehydrogenation

Choi, S-W; Sholl, D. S.; Nair, S.; Moore, J. S.; Liu, Y.; Dixit, R. S.; Prendergast, J. G. "Modeling and process simulation of hollow fiber membrane reactor systems for propane dehydrogenation." AIChE Journal, 63, 4519-4531 (2017).

Hierarchical Ga-MFI catalysts for propane dehydrogenation

Kim, W-G; So, J.; Choi, S-W.; Liu, Y.; Dixit, R. S.; Sievers, C.; Sholl, D. S.; Nair, S.; Jones, C. W. "Hierarchical Ga-MFI catalysts for propane dehydrogenation." Chemistry of Materials, 29, 7213-7222 (2017).

Impacts of gas impurities from pipeline natural gas on methane storage in metal-organic frameworks during long-term cycling

Wu, Y.; Tang, D.; Verploegh, R. J.; Xi, H.; Sholl, D. S. "Impacts of gas impurities from pipeline natural gas on methane storage in metal-organic frameworks during long-term cycling." Journal of Physical Chemistry C, 121, 15735-15745 (2017).

Lattice-gas modeling of adsorbate diffusion in mixed-linker zeolitic imidazolate frameworks: Effect of local imidazolate ordering

Verploegh, R. J.; Wu, Y.; Sholl, D. S. "Lattice-gas modeling of adsorbate diffusion in mixed-linker zeolitic imidazolate frameworks: Effect of local imidazolate ordering." Langmuir, 33, 6481-6491 (2017).

Establishing upper bounds on CO2 swing capacity in sub-ambient pressure swing adsorption via molecular simulation of metal-organic frameworks

Park, J.; Lively, R. P.; Sholl, D. S. "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 (2017).

Temperature-regulated guest admission and release in microporous materials

Li, G.; Shang, J.; Gu, Q.; Awati, R. V.; Jensen, N.; Grant, A.; Zhang, X.; Sholl, D. S.; Jefferson, Z. L.; Webley, P. A.; May, E. F. "Temperature-regulated guest admission and release in microporous materials." Nature Communications, 8, 15777 (2017).

Monolith-supported amine-functionalized Mg2(dobpdc) adsorbents for CO2 capture

Darunte, L. A.; Terada, Y.; Murdock, C. R.; Walton, K. S.; Sholl, D. S.; Jones, C. W. "Monolith-supported amine-functionalized Mg2(dobpdc) adsorbents for CO2 capture." ACS Applied Materials and Interfaces, 9, 17043-17051 (2017).

Structural and mechanistic differences in mixed-linker zeolitic imidazolate framework synthesis by solvent assisted linker exchange and de novo routes

Jayachandrababu, K. C.; Sholl, D. S.; Nair, S. "Structural and mechanistic differences in mixed-linker zeolitic imidazolate framework synthesis by solvent assisted linker exchange and de novo routes." Journal of the American Chemical Society, 139, 5906-5915 (2017).

Acid gas adsorption on metal-organic framework nanosheets as a model of an "all-surface" material

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." Journal of Chemical Theory and Computation, 13, 1341-1350 (2017).

From water to organics in membrane separations

Lively, R. P.; Sholl, D. S. "From water to organics in membrane separations." Nature Materials, 16, 276-279 (2017).

Understanding structure, metal distribution, and water adsorption in mixed-metal MOF-74

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." Journal of Physical Chemistry C, 121, 627-635 (2017).

Large-scale refinement of metal organic framework structures using DFT

Nazarian, D.; Camp, J. S.; Chung, Y. G.; Snurr, R. Q.; Sholl, D. S. "Large-scale refinement of metal organic framework structures using DFT." Chemistry of Materials, 29, 2521-2528 (2017).

Computational model and characterization of stacking faults in ZIF-8 polymorphs

Han, R.; Sholl, D. S. "Computational model and characterization of stacking faults in ZIF-8 polymorphs." Journal of Physical Chemistry C, 120, 27380-27388 (2016).

Synergistic effects of water and SO2 on degradation of MIL-125 in the presence of acid gase

Mounfield, W. P. III; Han, C.; Pang, S. H.; Tumuluri, U.; Jiao, Y.; Bhattacharyya, S.; Dutzer, M. R.; Nair, S.; Wu, Z.; Sholl, D. S.; Walton, K. S. "Synergistic effects of water and SO2 on degradation of MIL-125 in the presence of acid gases." Journal of Physical Chemistry C, 120, 27230-27240 (2016).

Screening of copper open metal site MOFs for olefin/paraffin separations using DFT-derived force fields

Kulkarni, A.; Sholl, D. S. "Screening of copper open metal site MOFs for olefin/paraffin separations using DFT-derived force fields." Journal of Physical Chemistry C, 120, 23044-23054 (2016).

Facet-specific stability of ZIF-8 in the presence of acid gases dissolved in aqueous solution

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 solution." Chemistry of Materials, 28, 6960-6967 (2016).

Improved Hill-Sauer force field for accurate description of pores in 8-ring zeolites

Boulfelfel, S. A.; Ravikovitch, P. I.; Koziol, L.; Sholl, D. S. "Improved Hill-Sauer force field for accurate description of pores in 8-ring zeolites." Journal of Physical Chemistry C, 120, 14140-14148 (2016).

CO2 capture via adsorption in amine-functionalized sorbents

Darunte, L. A.; Walton, K. S.; Sholl, D. S.; Jones, C. W. "CO2 capture via adsorption in amine-functionalized sorbents." Current Opinion in Chemical Engineering, 12, 82-90 (2016).

Structure elucidation of mixed-linker zeolitic imidazolate frameworks by solid-state H1CRAMPS NMR spectroscopy and modeling

Jayachandrababu, K. C.; Verploegh, R. J.; Leisen, J.; Nieuwendaal, R. C.; Sholl, D. S.; Nair, S. "Structure elucidation of mixed-linker zeolitic imidazolate frameworks by solid-state H1CRAMPS NMR spectroscopy and modeling." Journal of the American Chemical Society, 138, 7325-7336 (2016).

Identification of high-CO2-capacity cationic zeolites by accurate computational screening

Fang, H.; Kulkarni, A.; Kamakoti, P.; Awati, R.; Ravikovitch, P. I.; Sholl, D. S. "Identification of high-CO2-capacity cationic zeolites by accurate computational screening." Chemistry of Materials, 28, 3887-3896 (2016).

Computational identification and experimental evaluation of metal-organic frameworks for xylene enrichment

Gee, J. A.; Zhang, K.; Bhattacharyya, S.; Bentley, J.; Rungta, M.; Abichandani, J. S.; Sholl, D. S.; Nair, S. "Computational identification and experimental evaluation of metal-organic frameworks for xylene enrichment." Journal of Physical Chemistry C, 120, 12075-12082 (2016).

Seven Separations To Change The World

Sholl, D. S.; Lively, R. P. "Seven Separations To Change The World." Nature, 532, 435-437 (2016).

Computational Characterization of Defects in Metal-Organic Frameworks: Spontaneous and Water-Induced Point Defects in ZIF-8

Zhang, C. Y.; 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." Journal of Physical Chemistry Letters, 7(3), 459-464 (2016).

Propane Dehydrogenation over In2O3-Ga2O3-Al2O3 Mixed Oxides

Tan, S.; Kim, S. J.; Moore, J. S.; Liu, Y. J.; Dixit, R. S.; Pendergast, J. G.; Sholl, D. S.; Nair, S.; Jones, C. W. "Propane Dehydrogenation over In2O3-Ga2O3-Al2O3 Mixed Oxides." ChemCatChem, 8(1), 214-221 (2016).

A Comprehensive Set of High-Quality Point Charges for Simulations of Metal-Organic Frameworks

Nazarian, D.; Camp, J. S.; Sholl, D. S. "A Comprehensive Set of High-Quality Point Charges for Simulations of Metal-Organic Frameworks." Chemistry of Materials, 28(3), 785-793 (2016).

Effect of Framework Flexibility on C-8 Aromatic Adsorption at High Loadings in Metal-Organic Frameworks

Gee, J. A.; Sholl, D. S. "Effect of Framework Flexibility on C-8 Aromatic Adsorption at High Loadings in Metal-Organic Frameworks." Journal of Physical Chemistry C, 120(1), 370-376 (2016).

Transition State Theory Methods To Measure Diffusion in Flexible Nanoporous Materials: Application to a Porous Organic Cage Crystal

Camp, J. S.; Sholl, D. S. "Transition State Theory Methods To Measure Diffusion in Flexible Nanoporous Materials: Application to a Porous Organic Cage Crystal." Journal of Physical Chemistry C, 120(2), 1110-1120 (2016).

Effects of Open Metal Site Availability on Adsorption Capacity and Olefin/Paraffin Selectivity in the Metal-Organic Framework Cu-3(BTC)(2)

Bentley, J.; Foo, G. S.; Rungta, M.; Sangar, N.; Sievers, C.; Sholl, D. S.; Nair, S. "Effects of Open Metal Site Availability on Adsorption Capacity and Olefin/Paraffin Selectivity in the Metal-Organic Framework Cu-3(BTC)(2)." Industrial & Engineering Chemistry Research, 55(17), 5043-5053 (2016).

Selection of Surface Coatings for High H-2 Permeability Group 5 Metal Membranes Using First-Principles Calculations

Zhu, R. S.; Hao, S. Q.; Sholl, D. S. "Selection of Surface Coatings for High H-2 Permeability Group 5 Metal Membranes Using First-Principles Calculations." Journal of Physical Chemistry C, 119(14), 7848-7855 (2015).

Predicting multicomponent adsorption: 50 years of the ideal adsorbed solution theory

Walton, K. S.; Sholl, D. S. "Predicting multicomponent adsorption: 50 years of the ideal adsorbed solution theory." Aiche Journal, 61(9), 2757-2762 (2015).

Temperature and Loading-Dependent Diffusion of Light Hydrocarbons in ZIF-8 as Predicted Through Fully Flexible Molecular Simulations

Verploegh, R. J.; Nair, S.; Sholl, D. S. "Temperature and Loading-Dependent Diffusion of Light Hydrocarbons in ZIF-8 as Predicted Through Fully Flexible Molecular Simulations." Journal of the American Chemical Society, 137(50), 15760-15771 (2015).

Catalytic propane dehydrogenation over In2O3-Ga2O3 mixed oxides

Tan, S.; Gil, L. B.; Subramanian, N.; Sholl, D. S.; Nair, S.; Jones, C. W.; Moore, J. S.; Liu, Y. J.; Dixit, R. S.; Pendergast, J. G. "Catalytic propane dehydrogenation over In2O3-Ga2O3 mixed oxides." Applied Catalysis a-General, 498(), 167-175 (2015).

High-T-c Layered Ferrielectric Crystals by Coherent Spinodal Decomposition

Susner, M. A.; Belianinov, A.; Borisevich, A.; He, Q.; Chyasnavichyus, M.; Demir, H.; Sholl, D. S.; Ganesh, P.; Abernathy, D. L.; McGuire, M. A.; Maksymovych, P. "High-T-c Layered Ferrielectric Crystals by Coherent Spinodal Decomposition." Acs Nano, 9(12), 12365-12373 (2015).

The materials genome in action: identifying the performance limits for methane storage

Simon, C. M.; Kim, J.; Gomez-Gualdron, D. A.; Camp, J. S.; Chung, Y. G.; Martin, R. L.; Mercado, R.; Deem, M. W.; Gunter, D.; Haranczyk, M.; Sholl, D. S.; Snurr, R. Q.; Smit, B. "The materials genome in action: identifying the performance limits for methane storage." Energy & Environmental Science, 8(4), 1190-1199 (2015).

Defects in Metal-Organic Frameworks: Challenge or Opportunity?

Sholl, D. S.; Lively, R. P. "Defects in Metal-Organic Frameworks: Challenge or Opportunity?." Journal of Physical Chemistry Letters, 6(17), 3437-3444 (2015).

Computational Prediction of Metal Organic Frameworks Suitable for Molecular Infiltration as a Route to Development of Conductive Materials

Nie, X. W.; Kulkarni, A.; Sholl, D. S. "Computational Prediction of Metal Organic Frameworks Suitable for Molecular Infiltration as a Route to Development of Conductive Materials." Journal of Physical Chemistry Letters, 6(9), 1586-1591 (2015).

Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal-organic frameworks

Nazarian, D.; Ganesh, P.; Sholl, D. S. "Benchmarking density functional theory predictions of framework structures and properties in a chemically diverse test set of metal-organic frameworks." Journal of Materials Chemistry A, 3(44), 22432-22440 (2015).

Impact of branching on the supramolecular assembly of thioethers on Au(111)

Murphy, C. J.; Shi, X. R.; Jewell, A. D.; McGuire, A. F.; Bellisario, D. O.; Baber, A. E.; Tierney, H. L.; Lewis, E. A.; Sholl, D. S.; Sykes, E. C. H. "Impact of branching on the supramolecular assembly of thioethers on Au(111)." Journal of Chemical Physics, 142(10), (2015).

Computational Identification of Descriptors for Selectivity in Syngas Reactions on a Mo2C Catalyst

Li, L. W.; Sholl, D. S. "Computational Identification of Descriptors for Selectivity in Syngas Reactions on a Mo2C Catalyst." Acs Catalysis, 5(9), 5174-5185 (2015).

DFT-Derived Force Fields for Modeling Hydrocarbon Adsorption in MIL-47(V)

Kulkarni, A. R.; Sholl, D. S. "DFT-Derived Force Fields for Modeling Hydrocarbon Adsorption in MIL-47(V)." Langmuir, 31(30), 8453-8468 (2015).

Prediction of Adsorption Properties of Cyclic Hydrocarbons in MOFs Using DFT-Derived Force Fields

Gee, J. A.; Sholl, D. S. "Prediction of Adsorption Properties of Cyclic Hydrocarbons in MOFs Using DFT-Derived Force Fields." Journal of Physical Chemistry C, 119(29), 16920-16926 (2015).

Fluorinated Carbide-Derived Carbon: More Hydrophilic, Yet Apparently More Hydrophobic

Farmahini, A. H.; Sholl, D. S.; Bhatia, S. K. "Fluorinated Carbide-Derived Carbon: More Hydrophilic, Yet Apparently More Hydrophobic." Journal of the American Chemical Society, 137(18), 5969-5979 (2015).

Molecular Design of Amorphous Porous Organic Cages for Enhanced Gas Storage

Evans, J. D.; Huang, D. M.; Hill, M. R.; Surnby, C. J.; Sholl, D. S.; Thornton, A. W.; Doonan, C. J. "Molecular Design of Amorphous Porous Organic Cages for Enhanced Gas Storage." Journal of Physical Chemistry C, 119(14), 7746-7754 (2015).

Highly Tunable Molecular Sieving and Adsorption Properties of Mixed-Linker Zeolitic Imidazolate Frameworks

Eum, K.; Jayachandrababu, K. C.; Rashidi, F.; Zhang, K.; Leisen, J.; Graham, S.; Lively, R. P.; Chance, R. R.; Sholl, D. S.; Jones, C. W.; Nair, S. "Highly Tunable Molecular Sieving and Adsorption Properties of Mixed-Linker Zeolitic Imidazolate Frameworks." Journal of the American Chemical Society, 137(12), 4191-4197 (2015).

DFT-based force field development for noble gas adsorption in metal organic frameworks

Demir, H.; Greathouse, J. A.; Staiger, C. L.; Perry, J. J.; Allendorf, M. D.; Sholl, D. S. "DFT-based force field development for noble gas adsorption in metal organic frameworks." Journal of Materials Chemistry A, 3(46), 23539-23548 (2015).

Material Properties and Operating Configurations of Membrane Reactors for Propane Dehydrogenation

Choi, S. W.; Jones, C. W.; Nair, S.; Sholl, D. S.; Moore, J. S.; Liu, Y. J.; Dixit, R. S.; Pendergast, J. G. "Material Properties and Operating Configurations of Membrane Reactors for Propane Dehydrogenation." Aiche Journal, 61(3), 922-935 (2015).

Large-Scale Computational Screening of Binary Intermetallics for Membrane-Based Hydrogen Separation

Chandrasekhar, N.; Sholl, D. S. "Large-Scale Computational Screening of Binary Intermetallics for Membrane-Based Hydrogen Separation." Journal of Physical Chemistry C, 119(47), 26319-26326 (2015).

Modeling Diffusion of Linear Hydrocarbons in Silica Zeolite LTA Using Transition Path Sampling

Boulfelfel, S. E.; Ravikovitch, P. I.; Sholl, D. S. "Modeling Diffusion of Linear Hydrocarbons in Silica Zeolite LTA Using Transition Path Sampling." Journal of Physical Chemistry C, 119(27), 15643-15653 (2015).

Efficient Calculation of Gas Diffusivity in Single-Component and Binary Mixtures of Spherical Adsorbates in Flexible 8MR Zeolites

Awati, R. V.; Ravikovitch, P. I.; Sholl, D. S. "Efficient Calculation of Gas Diffusivity in Single-Component and Binary Mixtures of Spherical Adsorbates in Flexible 8MR Zeolites." Journal of Physical Chemistry C, 119(29), 16596-16605 (2015).

Crystal-Size-Dependent Structural Transitions in Nanoporous Crystals: Adsorption-Induced Transitions in ZIF-8

Zhang, C.; Gee, J. A.; Sholl, D. S.; Lively, R. P. "Crystal-Size-Dependent Structural Transitions in Nanoporous Crystals: Adsorption-Induced Transitions in ZIF-8." Journal of Physical Chemistry C, 118(35), 20727-20733 (2014).

Powered by DFT: Screening Methods That Accelerate Materials Development for Hydrogen in Metals Applications

Nicholson, K. M.; Chandrasekhar, N.; Sholl, D. S. "Powered by DFT: Screening Methods That Accelerate Materials Development for Hydrogen in Metals Applications." Accounts of Chemical Research, 47(11), 3275-3283 (2014).

Recent developments in first-principles force fields for molecules in nanoporous materials

Fang, H. J.; Demir, H.; Kamakoti, P.; Sholl, D. S. "Recent developments in first-principles force fields for molecules in nanoporous materials." Journal of Materials Chemistry A, 2(2), 274-291 (2014).

Computation-Ready, Experimental Metal-Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals

Chung, Y. G.; Camp, J.; Haranczyk, M.; Sikora, B. J.; Bury, W.; Krungleviciute, V.; Yildirim, T.; Farha, O. K.; Sholl, D. S.; Snurr, R. Q. "Computation-Ready, Experimental Metal-Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals." Chemistry of Materials, 26(21), 6185-6192 (2014).

Equilibrium Adsorption of D- and L-Alanine Mixtures on Naturally Chiral Cu{3,1,17}(R&S) Surfaces

Yun, Y. J.; Wei, D.; Sholl, D. S.; Gellman, A. J. "Equilibrium Adsorption of D- and L-Alanine Mixtures on Naturally Chiral Cu{3,1,17}(R&S) Surfaces." Journal of Physical Chemistry C, 118(27), 14957-14966 (2014).

Contributions of dispersion forces to R-3-methylcyclohexanone physisorption on low and high Miller index Cu surfaces

Wei, D. S.; Mhatre, B. S.; Gellman, A. J.; Sholl, D. S. "Contributions of dispersion forces to R-3-methylcyclohexanone physisorption on low and high Miller index Cu surfaces." Surface Science, 629(), 35-40 (2014).

Investigating energetics of Au-8 on graphene/Ru(0001) using a genetic algorithm and density functional theory

Teng, D.; Vilhelmsen, L. B.; Sholl, D. S. "Investigating energetics of Au-8 on graphene/Ru(0001) using a genetic algorithm and density functional theory." Surface Science, 628(), 98-103 (2014).

Adsorption and diffusion of Rh and Au dimers and trimers on graphene/Ru(0001)

Teng, D.; Sholl, D. S. "Adsorption and diffusion of Rh and Au dimers and trimers on graphene/Ru(0001)." Surface Science, 626(), 6-13 (2014).

Synthesis, Characterization, and Computation of Catalysts at the Center for Atomic-Level Catalyst Design

Spivey, J. J.; Krishna, K. S.; Kumar, Cssr; Dooley, K. M.; Flake, J. C.; Haber, L. H.; Xu, Y.; Janik, M. J.; Sinnott, S. B.; Cheng, Y. T.; Liang, T.; Sholl, D. S.; Manz, T. A.; Diebold, U.; Parkinson, G. S.; Bruce, D. A.; de Jongh, P. "Synthesis, Characterization, and Computation of Catalysts at the Center for Atomic-Level Catalyst Design." Journal of Physical Chemistry C, 118(35), 20043-20069 (2014).

Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8

Parkes, M. V.; Demir, H.; Teich-McGoldrick, S. L.; Sholl, D. S.; Greathouse, J. A.; Allendorf, M. D. "Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8." Microporous and Mesoporous Materials, 194(), 190-199 (2014).

First-Principles Prediction of Ternary Interstitial Hydride Phase Stability in the Th-Zr-H System

Nicholson, K. M.; Sholl, D. S. "First-Principles Prediction of Ternary Interstitial Hydride Phase Stability in the Th-Zr-H System." Journal of Chemical and Engineering Data, 59(10), 3232-3241 (2014).

First-Principles Prediction of New Complex Transition Metal Hydrides for High Temperature Applications

Nicholson, K. M.; Sholl, D. S. "First-Principles Prediction of New Complex Transition Metal Hydrides for High Temperature Applications." Inorganic Chemistry, 53(22), 11849-11860 (2014).

First-Principles Screening of Complex Transition Metal Hydrides for High Temperature Applications

Nicholson, K. M.; Sholl, D. S. "First-Principles Screening of Complex Transition Metal Hydrides for High Temperature Applications." Inorganic Chemistry, 53(22), 11833-11848 (2014).

First principles studies of proton conduction in KTaO3

Kang, S. G.; Sholl, D. S. "First principles studies of proton conduction in KTaO3." Journal of Chemical Physics, 141(2), (2014).

First-Principles Study of Chemical Stability of the Lithium Oxide Garnets Li7La3M2O12 (M = Zr, Sn, or Hf)

Kang, S. G.; Sholl, D. S. "First-Principles Study of Chemical Stability of the Lithium Oxide Garnets Li7La3M2O12 (M = Zr, Sn, or Hf)." Journal of Physical Chemistry C, 118(31), 17402-17406 (2014).

Investigation of the adsorption of amino acids on Pd(111): A density functional theory study

James, J. N.; Han, J. W.; Sholl, D. S. "Investigation of the adsorption of amino acids on Pd(111): A density functional theory study." Applied Surface Science, 301(), 199-207 (2014).

Adsorption and Diffusion of 4d and 5d Transition Metal Adatoms on Graphene/Ru(0001) and the Implications for Cluster Nucleation

Habenicht, B. F.; Teng, D.; Semidey-Flecha, L.; Sholl, D. S.; 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(1-4), 69-79 (2014).

Role of Lewis and Bronsted Acid Sites in the Dehydration of Glycerol over Niobia

Foo, G. S.; Wei, D.; Sholl, D. S.; Sievers, C. "Role of Lewis and Bronsted Acid Sites in the Dehydration of Glycerol over Niobia." Acs Catalysis, 4(9), 3180-3192 (2014).

Thermal, Oxidative and CO2 Induced Degradation of Primary Amines Used for CO2 Capture: Effect of Alkyl Linker on Stability

Didas, S. A.; Zhu, R. S.; Brunelli, N. A.; Sholl, D. S.; Jones, C. W. "Thermal, Oxidative and CO2 Induced Degradation of Primary Amines Used for CO2 Capture: Effect of Alkyl Linker on Stability." Journal of Physical Chemistry C, 118(23), 12302-12311 (2014).

Quantitative computational screening of Pd-based intermetallic membranes for hydrogen separation

Chandrasekhar, N.; Sholl, D. S. "Quantitative computational screening of Pd-based intermetallic membranes for hydrogen separation." Journal of Membrane Science, 453(), 516-524 (2014).

Computational study of hydrogen induced lattice rearrangement and its influence on hydrogen permeance in Pd-Au alloys

Chandrasekhar, N.; Sholl, D. S. "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 (2014).

Control of Metal Organic Framework Crystal Topology by Ligand Functionalization: Functionalized HKUST-1 Derivatives

Cai, Y.; Kulkarni, A. R.; Huang, Y. G.; Sholl, D. S.; Walton, K. S. "Control of Metal Organic Framework Crystal Topology by Ligand Functionalization: Functionalized HKUST-1 Derivatives." Crystal Growth & Design, 14(11), 6122-6128 (2014).

Exploring the Framework Hydrophobicity and Flexibility of ZIF-8: From Biofuel Recovery to Hydrocarbon Separations

Zhang, K.; Lively, R. P.; Zhang, C.; Chance, R. R.; Koros, W. J.; Sholl, D. S.; Nair, S. "Exploring the Framework Hydrophobicity and Flexibility of ZIF-8: From Biofuel Recovery to Hydrocarbon Separations." Journal of Physical Chemistry Letters, 4(21), 3618-3622 (2013).

Predicting Low-Pressure O-2 Adsorption in Nanoporous Framework Materials for Sensing Applications

Zeitler, T. R.; Van Heest, T.; Sholl, D. S.; Allendorf, M. D.; Greathouse, J. A. "Predicting Low-Pressure O-2 Adsorption in Nanoporous Framework Materials for Sensing Applications." Chemphyschem, 14(16), 3740-3750 (2013).

Prediction of Water Adsorption in Copper-Based Metal-Organic Frameworks Using Force Fields Derived from Dispersion-Corrected DFT Calculations

Zang, J.; Nair, S.; Sholl, D. S. "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(15), 7519-7525 (2013).

Use of infrared spectroscopy and density functional theory to study the influence of rubidium on alumina-supported molybdenum carbide catalyst for higher alcohol synthesis from syngas

Shou, H.; Li, L. W.; Ferrari, D.; Sholl, D. S.; Davis, R. J. "Use of infrared spectroscopy and density functional theory to study the influence of rubidium on alumina-supported molybdenum carbide catalyst for higher alcohol synthesis from syngas." Journal of Catalysis, 299(), 150-161 (2013).

Adsorption and diffusion of the Rh and Au adatom on graphene moire/Ru(0001)

Semidey-Flecha, L.; Teng, D.; Habenicht, B. F.; Sholl, D. S.; Xu, Y. "Adsorption and diffusion of the Rh and Au adatom on graphene moire/Ru(0001)." Journal of Chemical Physics, 138(18), (2013).

Near Surface Phase Transition of Solute Derived Pt Monolayers

Rettew, R. E.; Cheng, S.; Sauerbrey, M.; Manz, T. A.; Sholl, D. S.; Jaye, C.; Fischer, D. A.; Alamgir, F. M. "Near Surface Phase Transition of Solute Derived Pt Monolayers." Topics in Catalysis, 56(12), 1065-1073 (2013).

First principles methods for elpasolite halide crystal structure prediction at finite temperatures

Nicholson, K. M.; Kang, S. G.; Sholl, D. S. "First principles methods for elpasolite halide crystal structure prediction at finite temperatures." Journal of Alloys and Compounds, 577(), 463-468 (2013).

On the Relationship between Mo K-Edge Energies and DFT Computed Partial Charges

Li, L. W.; Morrill, M. R.; Shou, H.; Barton, D. G.; Ferrari, D.; Davis, R. J.; Agrawal, P. K.; Jones, C. W.; Sholl, D. S. "On the Relationship between Mo K-Edge Energies and DFT Computed Partial Charges." Journal of Physical Chemistry C, 117(6), 2769-2773 (2013).

Long Range Chiral Imprinting of Cu(110) by Tartaric Acid

Lawton, T. J.; Pushkarev, V.; Wei, D.; Lucci, F. R.; Sholl, D. S.; Gellman, A. J.; Sykes, E. C. H. "Long Range Chiral Imprinting of Cu(110) by Tartaric Acid." Journal of Physical Chemistry C, 117(43), 22290-22297 (2013).

First principles assessment of perovskite dopants for proton conductors with chemical stability and high conductivity

Kang, S. G.; Sholl, D. S. "First principles assessment of perovskite dopants for proton conductors with chemical stability and high conductivity." Rsc Advances, 3(10), 3333-3341 (2013).

Rapid prediction of hydrogen permeation through amorphous metal membranes: an efficient computational screening approach

Hao, S. Q.; Sholl, D. S. "Rapid prediction of hydrogen permeation through amorphous metal membranes: an efficient computational screening approach." Energy & Environmental Science, 6(1), 232-240 (2013).

First-Principles Models of Facilitating H-2 Transport through Metal Films Using Spillover

Hao, S. Q.; Sholl, D. S. "First-Principles Models of Facilitating H-2 Transport through Metal Films Using Spillover." Journal of Physical Chemistry C, 117(3), 1217-1223 (2013).

MOF stability and gas adsorption as a function of exposure to water, humid air, SO2, and NO2

Han, S. G.; Huang, Y. G.; Watanabe, T.; Nair, S.; Walton, K. S.; Sholl, D. S.; Meredith, J. C. "MOF stability and gas adsorption as a function of exposure to water, humid air, SO2, and NO2." Microporous and Mesoporous Materials, 173(), 86-91 (2013).

Characterization of the Thermodynamic Stability of Solvated Metal-Organic Framework Polymorphs Using Molecular Simulations

Gee, J. A.; Sholl, D. S. "Characterization of the Thermodynamic Stability of Solvated Metal-Organic Framework Polymorphs Using Molecular Simulations." Journal of Physical Chemistry C, 117(40), 20636-20642 (2013).

Adsorption and Diffusion of Small Alcohols in Zeolitic Imidazolate Frameworks ZIF-8 and ZIF-90

Gee, J. A.; Chung, J.; Nair, S.; Sholl, D. S. "Adsorption and Diffusion of Small Alcohols in Zeolitic Imidazolate Frameworks ZIF-8 and ZIF-90." Journal of Physical Chemistry C, 117(6), 3169-3176 (2013).

First principles derived, transferable force fields for CO2 adsorption in Na-exchanged cationic zeolites

Fang, H. J.; Kamakoti, P.; Ravikovitch, P. I.; Aronson, M.; Paur, C.; Sholl, D. S. "First principles derived, transferable force fields for CO2 adsorption in Na-exchanged cationic zeolites." Physical Chemistry Chemical Physics, 15(31), 12882-12894 (2013).

Signatures of normal and anomalous diffusion in nanotube systems by NMR

Dvoyashkin, M.; Wang, A.; Katihar, A.; Zang, J.; Yucelen, G. I.; Nair, S.; Sholl, D. S.; Bowers, C. R.; Vasenkov, S. "Signatures of normal and anomalous diffusion in nanotube systems by NMR." Microporous and Mesoporous Materials, 178(), 119-122 (2013).

Surface Interactions of C-2 and C-3 Polyols with gamma-Al2O3 and the Role of Coadsorbed Water

Copeland, J. R.; Shi, X. R.; Sholl, D. S.; Sievers, C. "Surface Interactions of C-2 and C-3 Polyols with gamma-Al2O3 and the Role of Coadsorbed Water." Langmuir, 29(2), 581-593 (2013).

Efficient and Accurate Methods for Characterizing Effects of Framework Flexibility on Molecular Diffusion in Zeolites: CH4 Diffusion in Eight Member Ring Zeolites

Awati, R. V.; Ravikovitch, P. I.; Sholl, D. S. "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(26), 13462-13473 (2013).

Accelerating Applications of Metal-Organic Frameworks for Gas Adsorption and Separation by Computational Screening of Materials

Watanabe, T.; Sholl, D. S. "Accelerating Applications of Metal-Organic Frameworks for Gas Adsorption and Separation by Computational Screening of Materials." Langmuir, 28(40), 14114-14128 (2012).

Structure and Mobility of Metal Clusters in MOFs: Au, Pd, and AuPd Clusters in MOF-74

Vilhelmsen, L. B.; Walton, K. S.; Sholl, D. S. "Structure and Mobility of Metal Clusters in MOFs: Au, Pd, and AuPd Clusters in MOF-74." Journal of the American Chemical Society, 134(30), 12807-12816 (2012).

Thermodynamics of Pore Filling Metal Clusters in Metal Organic Frameworks: Pd in UiO-66

Vilhelmsen, L. B.; Sholl, D. S. "Thermodynamics of Pore Filling Metal Clusters in Metal Organic Frameworks: Pd in UiO-66." Journal of Physical Chemistry Letters, 3(24), 3702-3706 (2012).

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

Van Heest, T.; Teich-McGoldrick, S. L.; Greathouse, J. A.; Allendorf, M. D.; Sholl, D. S. "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(24), 13183-13195 (2012).

Nucleation of Rh-n (n=1-5) Clusters on gamma-Al2O3 Surfaces: A Density Functional Theory Study

Shi, X. R.; Sholl, D. S. "Nucleation of Rh-n (n=1-5) Clusters on gamma-Al2O3 Surfaces: A Density Functional Theory Study." Journal of Physical Chemistry C, 116(19), 10623-10631 (2012).

Antiphase domain boundaries at the Fe3O4(001) surface

Parkinson, G. S.; Manz, T. A.; Novotny, Z.; Sprunger, P. T.; Kurtz, R. L.; Schmid, M.; Sholl, D. S.; Diebold, U. "Antiphase domain boundaries at the Fe3O4(001) surface." Physical Review B, 85(19), (2012).

Computationally efficient determination of hydrogen isotope effects on the thermodynamic stability of metal hydrides

Nicholson, K. M.; Sholl, D. S. "Computationally efficient determination of hydrogen isotope effects on the thermodynamic stability of metal hydrides." Physical Review B, 86(13), (2012).

Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials

Manz, T. A.; Sholl, D. S. "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(8), 2844-2867 (2012).

Analysis of Equilibrium-Based TSA Processes for Direct Capture of CO2 from Air

Kulkarni, A. R.; Sholl, D. S. "Analysis of Equilibrium-Based TSA Processes for Direct Capture of CO2 from Air." Industrial & Engineering Chemistry Research, 51(25), 8631-8645 (2012).

Predictions of Sulfur Resistance in Metal Membranes for H-2 Purification Using First-Principles Calculations

Kim, K. C.; Kang, S. G.; Sholl, D. S. "Predictions of Sulfur Resistance in Metal Membranes for H-2 Purification Using First-Principles Calculations." Industrial & Engineering Chemistry Research, 51(1), 301-309 (2012).

Single-Walled Aluminosilicate Nanotube/Poly(vinyl alcohol) Nanocomposite Membranes

Kang, D. Y.; Tong, H. M.; Zang, J.; Choudhury, R. P.; Sholl, D. S.; Beckham, H. W.; Jones, C. W.; Nair, S. "Single-Walled Aluminosilicate Nanotube/Poly(vinyl alcohol) Nanocomposite Membranes." Acs Applied Materials & Interfaces, 4(2), 965-976 (2012).

Rational Tuning of Water Vapor and CO2 Adsorption in Highly Stable Zr-Based MOFs

Jasuja, H.; Zang, J.; Sholl, D. S.; Walton, K. S. "Rational Tuning of Water Vapor and CO2 Adsorption in Highly Stable Zr-Based MOFs." Journal of Physical Chemistry C, 116(44), 23526-23532 (2012).

Effect of TiH2-Induced Strain on Thermodynamics of Hydrogen Release from MgH2

Hao, S. Q.; Sholl, D. S. "Effect of TiH2-Induced Strain on Thermodynamics of Hydrogen Release from MgH2." Journal of Physical Chemistry C, 116(2), 2045-2050 (2012).

High-Throughput Screening of Metal-Organic Frameworks for CO2 Separation

Han, S. G.; Huang, Y. G.; Watanabe, T.; Dai, Y.; Walton, K. S.; Nair, S.; Sholl, D. S.; Meredith, J. C. "High-Throughput Screening of Metal-Organic Frameworks for CO2 Separation." Acs Combinatorial Science, 14(4), 263-267 (2012).

Finding MOFs for Highly Selective CO2/N-2 Adsorption Using Materials Screening Based on Efficient Assignment of Atomic Point Charges

Haldoupis, E.; Nair, S.; Sholl, D. S. "Finding MOFs for Highly Selective CO2/N-2 Adsorption Using Materials Screening Based on Efficient Assignment of Atomic Point Charges." Journal of the American Chemical Society, 134(9), 4313-4323 (2012).

Prediction of CO2 Adsorption Properties in Zeolites Using Force Fields Derived from Periodic Dispersion-Corrected DFT Calculations

Fang, H. J.; Kamakoti, P.; Zang, J.; Cundy, S.; Paur, C.; Ravikovitch, P. I.; Sholl, D. S. "Prediction of CO2 Adsorption Properties in Zeolites Using Force Fields Derived from Periodic Dispersion-Corrected DFT Calculations." Journal of Physical Chemistry C, 116(19), 10692-10701 (2012).

Diffusion of Tetrafluoromethane in Single-Walled Aluminosilicate Nanotubes: Pulsed Field Gradient NMR and Molecular Dynamics Simulations

Dvoyashkin, M.; Zang, J.; Yucelen, G. I.; Katihar, A.; Nair, S.; Sholl, D. S.; Bowers, C. R.; Vasenkov, S. "Diffusion of Tetrafluoromethane in Single-Walled Aluminosilicate Nanotubes: Pulsed Field Gradient NMR and Molecular Dynamics Simulations." Journal of Physical Chemistry C, 116(40), 21350-21355 (2012).

Role of Amine Structure on Carbon Dioxide Adsorption from Ultradilute Gas Streams such as Ambient Air

Didas, S. A.; Kulkarni, A. R.; Sholl, D. S.; Jones, C. W. "Role of Amine Structure on Carbon Dioxide Adsorption from Ultradilute Gas Streams such as Ambient Air." Chemsuschem, 5(10), 2058-2064 (2012).

Ultem((R))/ZIF-8 mixed matrix hollow fiber membranes for CO2/N-2 separations

Dai, Y.; Johnson, J. R.; Karvan, O.; Sholl, D. S.; Koros, W. J. "Ultem((R))/ZIF-8 mixed matrix hollow fiber membranes for CO2/N-2 separations." Journal of Membrane Science, 401(), 76-82 (2012).

Modification of the Mg/DOBDC MOF with Amines to Enhance CO2 Adsorption from Ultradilute Gases

Choi, S.; Watanabe, T.; Bae, T. H.; Sholl, D. S.; Jones, C. W. "Modification of the Mg/DOBDC MOF with Amines to Enhance CO2 Adsorption from Ultradilute Gases." Journal of Physical Chemistry Letters, 3(9), 1136-1141 (2012).

Osmotic ensemble methods for predicting adsorption-induced structural transitions in nanoporous materials using molecular simulations

Zang, J.; Nair, S.; Sholl, D. S. "Osmotic ensemble methods for predicting adsorption-induced structural transitions in nanoporous materials using molecular simulations." Journal of Chemical Physics, 134(18), (2011).

Accurate Treatment of Electrostatics during Molecular Adsorption in Nanoporous Crystals without Assigning Point Charges to Framework Atoms

Watanabe, T.; Manz, T. A.; Sholl, D. S. "Accurate Treatment of Electrostatics during Molecular Adsorption in Nanoporous Crystals without Assigning Point Charges to Framework Atoms." Journal of Physical Chemistry C, 115(11), 4824-4836 (2011).

Chirality and Rotation of Asymmetric Surface-Bound Thioethers

Tierney, H. L.; Han, J. W.; Jewell, A. D.; Iski, E. V.; Baber, A. E.; Sholl, D. S.; Sykes, E. C. H. "Chirality and Rotation of Asymmetric Surface-Bound Thioethers." Journal of Physical Chemistry C, 115(4), 897-901 (2011).

Methods for Computing Accurate Atomic Spin Moments for Collinear and Noncollinear Magnetism in Periodic and Nonperiodic Materials

Manz, T. A.; Sholl, D. S. "Methods for Computing Accurate Atomic Spin Moments for Collinear and Noncollinear Magnetism in Periodic and Nonperiodic Materials." Journal of Chemical Theory and Computation, 7(12), 4146-4164 (2011).

Molecular Simulations and Theoretical Predictions for Adsorption and Diffusion of CH4/H-2 and CO2/CH4 Mixtures in ZIFs

Liu, J. C.; Keskin, S.; Sholl, D. S.; Johnson, J. K. "Molecular Simulations and Theoretical Predictions for Adsorption and Diffusion of CH4/H-2 and CO2/CH4 Mixtures in ZIFs." Journal of Physical Chemistry C, 115(25), 12560-12566 (2011).

First-principles screening of PdCuAg ternary alloys as H-2 purification membranes

Ling, C.; Semidey-Flecha, L.; Sholl, D. S. "First-principles screening of PdCuAg ternary alloys as H-2 purification membranes." Journal of Membrane Science, 371(1-2), 189-196 (2011).

Examining the robustness of first-principles calculations for metal hydride reaction thermodynamics by detection of metastable reaction pathways

Kim, K. C.; Kulkarni, A. D.; Johnson, J. K.; Sholl, D. S. "Examining the robustness of first-principles calculations for metal hydride reaction thermodynamics by detection of metastable reaction pathways." Physical Chemistry Chemical Physics, 13(48), 21520-21529 (2011).

Large-scale screening of metal hydrides for hydrogen storage from first-principles calculations based on equilibrium reaction thermodynamics

Kim, K. C.; Kulkarni, A. D.; Johnson, J. K.; Sholl, D. S. "Large-scale screening of metal hydrides for hydrogen storage from first-principles calculations based on equilibrium reaction thermodynamics." Physical Chemistry Chemical Physics, 13(15), 7218-7229 (2011).

Preparation and Gas Adsorption Characteristics of Zeolite MFI Crystals with Organic-Functionalized Interiors

Kassaee, M. H.; Sholl, D. S.; Nair, S. "Preparation and Gas Adsorption Characteristics of Zeolite MFI Crystals with Organic-Functionalized Interiors." Journal of Physical Chemistry C, 115(40), 19640-19646 (2011).

Identifying Metal Alloys with High Hydrogen Permeability Using High Throughput Theory and Experimental Testing

Kang, S. G.; Coulter, K. E.; Gade, S. K.; Way, J. D.; Sholl, D. S. "Identifying Metal Alloys with High Hydrogen Permeability Using High Throughput Theory and Experimental Testing." Journal of Physical Chemistry Letters, 2(24), 3040-3044 (2011).

Computational prediction of durable amorphous metal membranes for H-2 purification

Hao, S. Q.; Sholl, D. S. "Computational prediction of durable amorphous metal membranes for H-2 purification." Journal of Membrane Science, 381(1-2), 192-196 (2011).

Surface reactions of AsH3, H2Se, and H2S on the Zn2TiO4(010) surface

Hao, S. Q.; Rankin, R. B.; Johnson, J. K.; Sholl, D. S. "Surface reactions of AsH3, H2Se, and H2S on the Zn2TiO4(010) surface." Surface Science, 605(7-8), 818-823 (2011).

Density Functional Theory Study of H and CO Adsorption on Alkali-Promoted Mo2C Surfaces

Han, J. W.; Li, L. W.; Sholl, D. S. "Density Functional Theory Study of H and CO Adsorption on Alkali-Promoted Mo2C Surfaces." Journal of Physical Chemistry C, 115(14), 6870-6876 (2011).

Chemical speciation of adsorbed glycine on metal surfaces

Han, J. W.; James, J. N.; Sholl, D. S. "Chemical speciation of adsorbed glycine on metal surfaces." Journal of Chemical Physics, 135(3), (2011).

Pore size analysis of > 250 000 hypothetical zeolites

Haldoupis, E.; Nair, S.; Sholl, D. S. "Pore size analysis of > 250 000 hypothetical zeolites." Physical Chemistry Chemical Physics, 13(11), 5053-5060 (2011).

New fundamental experimental studies on alpha-Mg(BH4)(2) and other borohydrides

Hagemann, H.; D'Anna, V.; Rapin, J. P.; Cerny, R.; Filinchuk, Y.; Kim, K. C.; Sholl, D. S.; Parker, S. F. "New fundamental experimental studies on alpha-Mg(BH4)(2) and other borohydrides." Journal of Alloys and Compounds, 509(), S688-S690 (2011).

Sonochemical Synthesis and Characterization of Submicrometer Crystals of the Metal-Organic Framework Cu (hfipbb)(H(2)hfipbb)(0.5)

Carson, C. G.; Brown, A. J.; Sholl, D. S.; Nair, S. "Sonochemical Synthesis and Characterization of Submicrometer Crystals of the Metal-Organic Framework Cu (hfipbb)(H(2)hfipbb)(0.5)." Crystal Growth & Design, 11(10), 4505-4510 (2011).

Flexibility of Ordered Surface Hydroxyls Influences the Adsorption of Molecules in Single-Walled Aluminosilicate Nanotubes

Zang, J.; Chempath, S.; Konduri, S.; Nair, S.; Sholl, D. S. "Flexibility of Ordered Surface Hydroxyls Influences the Adsorption of Molecules in Single-Walled Aluminosilicate Nanotubes." Journal of Physical Chemistry Letters, 1(8), 1235-1240 (2010).

Molecular chemisorption on open metal sites in Cu-3(benzenetricarboxylate)(2): A spatially periodic density functional theory study

Watanabe, T.; Sholl, D. S. "Molecular chemisorption on open metal sites in Cu-3(benzenetricarboxylate)(2): A spatially periodic density functional theory study." Journal of Chemical Physics, 133(9), (2010).

Detailed first-principles models of hydrogen permeation through PdCu-based ternary alloys

Semidey-Flecha, L.; Ling, C.; Sholl, D. S. "Detailed first-principles models of hydrogen permeation through PdCu-based ternary alloys." Journal of Membrane Science, 362(1-2), 384-392 (2010).

A Dimensionless Reaction Coordinate for Quantifying the Lateness of Transition States

Manz, T. A.; Sholl, D. S. "A Dimensionless Reaction Coordinate for Quantifying the Lateness of Transition States." Journal of Computational Chemistry, 31(7), 1528-1541 (2010).

Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials

Manz, T. A.; Sholl, D. S. "Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials." Journal of Chemical Theory and Computation, 6(8), 2455-2468 (2010).

First-Principles Characterization of Amorphous Phases of MB12H12, M = Mg, Ca

Kulkarni, A. D.; Wang, L. L.; Johnson, D. D.; Sholl, D. S.; Johnson, J. K. "First-Principles Characterization of Amorphous Phases of MB12H12, M = Mg, Ca." Journal of Physical Chemistry C, 114(34), 14601-14605 (2010).

Crystal Structures and Thermodynamic Investigations of LiK(BH4)(2), KBH4, and NaBH4 from First-Principles Calculations

Kim, K. C.; Sholl, D. S. "Crystal Structures and Thermodynamic Investigations of LiK(BH4)(2), KBH4, and NaBH4 from First-Principles Calculations." Journal of Physical Chemistry C, 114(1), 678-686 (2010).

Predicting impurity gases and phases during hydrogen evolution from complex metal hydrides using free energy minimization enabled by first-principles calculations

Kim, K. C.; Allendorf, M. D.; Stavila, V.; Sholl, D. S. "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, 12(33), 9918-9926 (2010).

Can Metal-Organic Framework Materials Play a Useful Role in Large-Scale Carbon Dioxide Separations?

Keskin, S.; van Heest, T. M.; Sholl, D. S. "Can Metal-Organic Framework Materials Play a Useful Role in Large-Scale Carbon Dioxide Separations?." Chemsuschem, 3(8), 879-891 (2010).

Selecting metal organic frameworks as enabling materials in mixed matrix membranes for high efficiency natural gas purification

Keskin, S.; Sholl, D. S. "Selecting metal organic frameworks as enabling materials in mixed matrix membranes for high efficiency natural gas purification." Energy & Environmental Science, 3(3), 343-351 (2010).

Comparison of first principles calculations and experiments for hydrogen permeation through amorphous ZrNi and ZrNiNb films

Hao, S. Q.; Sholl, D. S. "Comparison of first principles calculations and experiments for hydrogen permeation through amorphous ZrNi and ZrNiNb films." Journal of Membrane Science, 350(1-2), 402-409 (2010).

Role of Schottky Defects in Hydrogen and Metal Diffusion in NaH, MgH2, and NaMgH3

Hao, S. Q.; Sholl, D. S. "Role of Schottky Defects in Hydrogen and Metal Diffusion in NaH, MgH2, and NaMgH3." Journal of Physical Chemistry Letters, 1(19), 2968-2973 (2010).

Enantiospecific adsorption of amino acids on hydroxylated quartz (10(1)over-bar0)

Han, J. W.; Sholl, D. S. "Enantiospecific adsorption of amino acids on hydroxylated quartz (10(1)over-bar0)." Physical Chemistry Chemical Physics, 12(28), 8024-8032 (2010).

Efficient Calculation of Diffusion Limitations in Metal Organic Framework Materials: A Tool for Identifying Materials for Kinetic Separations

Haldoupis, E.; Nair, S.; Sholl, D. S. "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(21), 7528-7539 (2010).

Predicting, Fabricating, and Permeability Testing of Free-Standing Ternary Palladium-Copper-Gold Membranes for Hydrogen Separation

Coulter, K. E.; Way, J. D.; Gade, S. K.; Chaudhari, S.; Sholl, D. S.; Semidey-Flecha, L. "Predicting, Fabricating, and Permeability Testing of Free-Standing Ternary Palladium-Copper-Gold Membranes for Hydrogen Separation." Journal of Physical Chemistry C, 114(40), 17173-17180 (2010).

AZn(2)(BH4)(5) (A = Li, Na) and NaZn(BH4)(3): Structural Studies

Cerny, R.; Kim, K. C.; Penin, N.; D'Anna, V.; Hagemann, H.; Sholl, D. S. "AZn(2)(BH4)(5) (A = Li, Na) and NaZn(BH4)(3): Structural Studies." Journal of Physical Chemistry C, 114(44), 19127-19133 (2010).

Self-Diffusion of Water and Simple Alcohols in Single-Walled Aluminosilicate Nanotubes

Zang, J.; Konduri, S.; Nair, S.; Sholl, D. S. "Self-Diffusion of Water and Simple Alcohols in Single-Walled Aluminosilicate Nanotubes." Acs Nano, 3(6), 1548-1556 (2009).

Computational identification of a metal organic framework for high selectivity membrane-based CO2/CH4 separations: Cu(hfipbb)(H(2)hfipbb)(0.5)

Watanabe, T.; Keskin, S.; Nair, S.; Sholl, D. S. "Computational identification of a metal organic framework for high selectivity membrane-based CO2/CH4 separations: Cu(hfipbb)(H(2)hfipbb)(0.5)." Physical Chemistry Chemical Physics, 11(48), 11389-11394 (2009).

Predictions of H isotope separation using crystalline and amorphous metal membranes: A computational approach

Semidey-Flecha, L.; Hao, S. Q.; Sholl, D. S. "Predictions of H isotope separation using crystalline and amorphous metal membranes: A computational approach." Journal of the Taiwan Institute of Chemical Engineers, 40(3), 246-252 (2009).

First principles investigation of metal sulfides as membranes in hydrogen purification

Ling, C.; Sholl, D. S. "First principles investigation of metal sulfides as membranes in hydrogen purification." Journal of Membrane Science, 329(1-2), 153-159 (2009).

First-principles evaluation of carbon diffusion in Pd and Pd-based alloys

Ling, C.; Sholl, D. S. "First-principles evaluation of carbon diffusion in Pd and Pd-based alloys." Physical Review B, 80(21), (2009).

Assessing nanoparticle size effects on metal hydride thermodynamics using the Wulff construction

Kim, K. C.; Dai, B.; Johnson, J. K.; Sholl, D. S. "Assessing nanoparticle size effects on metal hydride thermodynamics using the Wulff construction." Nanotechnology, 20(20), (2009).

Assessment of a Metal-Organic Framework Membrane for Gas Separations Using Atomically Detailed Calculations: CO2, CH4, N-2, H-2 Mixtures in MOF-5

Keskin, S.; Sholl, D. S. "Assessment of a Metal-Organic Framework Membrane for Gas Separations Using Atomically Detailed Calculations: CO2, CH4, N-2, H-2 Mixtures in MOF-5." Industrial & Engineering Chemistry Research, 48(2), 914-922 (2009).

Efficient Methods for Screening of Metal Organic Framework Membranes for Gas Separations Using Atomically Detailed Models

Keskin, S.; Sholl, D. S. "Efficient Methods for Screening of Metal Organic Framework Membranes for Gas Separations Using Atomically Detailed Models." Langmuir, 25(19), 11786-11795 (2009).

Atomically detailed models of gas mixture diffusion through CuBTC membranes

Keskin, S.; Liu, J. C.; Johnson, J. K.; Sholl, D. S. "Atomically detailed models of gas mixture diffusion through CuBTC membranes." Microporous and Mesoporous Materials, 125(1-2), 101-106 (2009).

Progress, Opportunities, and Challenges for Applying Atomically Detailed Modeling to Molecular Adsorption and Transport in Metal-Organic Framework Materials

Keskin, S.; Liu, J.; Rankin, R. B.; Johnson, J. K.; Sholl, D. S. "Progress, Opportunities, and Challenges for Applying Atomically Detailed Modeling to Molecular Adsorption and Transport in Metal-Organic Framework Materials." Industrial & Engineering Chemistry Research, 48(5), 2355-2371 (2009).

Carbon Dioxide and Methane Transport in DDR Zeolite: Insights from Molecular Simulations into Carbon Dioxide Separations in Small Pore Zeolites

Jee, S. E.; Sholl, D. S. "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(22), 7896-7904 (2009).

Molecular simulations of hydrogen and methane permeation through pore mouth modified zeolite membranes

Jee, S. E.; McGaughey, A. J. H.; Sholl, D. S. "Molecular simulations of hydrogen and methane permeation through pore mouth modified zeolite membranes." Molecular Simulation, 35(1-2), 70-78 (2009).

Probing hydrogen interactions with amorphous metals using first-principles calculations

Hao, S. Q.; Widom, M.; Sholl, D. S. "Probing hydrogen interactions with amorphous metals using first-principles calculations." Journal of Physics-Condensed Matter, 21(11), (2009).

The role of interstitial H-2 in hydrogen diffusion in light metal borohydrides

Hao, S. Q.; Sholl, D. S. "The role of interstitial H-2 in hydrogen diffusion in light metal borohydrides." Physical Chemistry Chemical Physics, 11(47), 11106-11109 (2009).

Selection of dopants to enhance hydrogen diffusion rates in MgH2 and NaMgH3

Hao, S. Q.; Sholl, D. S. "Selection of dopants to enhance hydrogen diffusion rates in MgH2 and NaMgH3." Applied Physics Letters, 94(17), (2009).

Self-diffusion and macroscopic diffusion of hydrogen in amorphous metals from first-principles calculations

Hao, S. Q.; Sholl, D. S. "Self-diffusion and macroscopic diffusion of hydrogen in amorphous metals from first-principles calculations." Journal of Chemical Physics, 130(24), (2009).

Enantiospecific Adsorption of Amino Acids on Hydroxylated Quartz (0001)

Han, J. W.; Sholl, D. S. "Enantiospecific Adsorption of Amino Acids on Hydroxylated Quartz (0001)." Langmuir, 25(18), 10737-10745 (2009).

Step decoration of chiral metal surfaces

Han, J. W.; Kitchin, J. R.; Sholl, D. S. "Step decoration of chiral metal surfaces." Journal of Chemical Physics, 130(12), (2009).

Importance of Kinetics in Surface Alloying: A Comparison of the Diffusion Pathways of Pd and Ag Atoms on Cu(111)

Bellisario, D. O.; Han, J. W.; Tierney, H. L.; Baber, A. E.; Sholl, D. S.; Sykes, E. C. H. "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(29), 12863-12869 (2009).

Combining density functional theory and cluster expansion methods to predict H(2) permeance through Pd-based binary alloy membranes

Semidey-Flecha, L.; Sholl, D. S. "Combining density functional theory and cluster expansion methods to predict H(2) permeance through Pd-based binary alloy membranes." Journal of Chemical Physics, 128(14), (2008).

Atomistic Simulations of CO2 and N-2 Diffusion in Silica Zeolites: The Impact of Pore Size and Shape

Selassie, D.; Davis, D.; Dahlin, J.; Feise, E.; Haman, G.; Sholl, D. S.; Kohen, D. "Atomistic Simulations of CO2 and N-2 Diffusion in Silica Zeolites: The Impact of Pore Size and Shape." Journal of Physical Chemistry C, 112(42), 16521-16531 (2008).

Density functional theory calculations of the surface structure of the inverse spinel zinc orthotitanate

Rankin, R. B.; Sholl, D. S.; Johnson, J. K. "Density functional theory calculations of the surface structure of the inverse spinel zinc orthotitanate." Journal of Physics-Condensed Matter, 20(9), (2008).

DFT characterization of adsorption and diffusion mechanisms of H, As, S, and Se on the zinc orthotitanate(010) surface

Rankin, R. B.; Hao, S. Q.; Sholl, D. S.; Johnson, J. K. "DFT characterization of adsorption and diffusion mechanisms of H, As, S, and Se on the zinc orthotitanate(010) surface." Surface Science, 602(10), 1877-1882 (2008).

Characterization of bulk structure in zinc orthotitanate: A density functional theory and EXAFS investigation

Rankin, R. B.; Campos, A.; Tian, H. J.; Siriwardane, R.; Roy, A.; Spivey, J. J.; Sholl, D. S.; Johnson, J. K. "Characterization of bulk structure in zinc orthotitanate: A density functional theory and EXAFS investigation." Journal of the American Ceramic Society, 91(2), 584-590 (2008).

Atomically detailed simulations of surface resistances to transport of CH4, CF4, and C2H6 through silicalite membranes

Newsome, D. A.; Sholl, D. S. "Atomically detailed simulations of surface resistances to transport of CH4, CF4, and C2H6 through silicalite membranes." Microporous and Mesoporous Materials, 107(3), 286-295 (2008).

The physico-chemical properties of cinchona alkaloids responsible for their unique performance in chiral catalysis

Mink, L.; Ma, Z.; Olsen, R. A.; James, J. N.; Sholl, D. S.; Mueller, L. J.; Zaera, F. "The physico-chemical properties of cinchona alkaloids responsible for their unique performance in chiral catalysis." Topics in Catalysis, 48(1-4), 120-127 (2008).

Testing the accuracy of correlations for multicomponent mass transport of adsorbed gases in metal-organic frameworks: Diffusion of H-2/CH4 mixtures in CuBTC

Keskin, S.; Liu, J. C.; Johnson, J. K.; Sholl, D. S. "Testing the accuracy of correlations for multicomponent mass transport of adsorbed gases in metal-organic frameworks: Diffusion of H-2/CH4 mixtures in CuBTC." Langmuir, 24(15), 8254-8261 (2008).

Theoretical studies of chiral adsorption on solid surfaces

James, J. N.; Sholl, D. S. "Theoretical studies of chiral adsorption on solid surfaces." Current Opinion in Colloid & Interface Science, 13(1-2), 60-64 (2008).

Density Functional Theory studies of dehydrogenated and zwitterionic glycine and alanine on Pd and Cu surfaces

James, J. N.; Sholl, D. S. "Density Functional Theory studies of dehydrogenated and zwitterionic glycine and alanine on Pd and Cu surfaces." Journal of Molecular Catalysis a-Chemical, 281(1-2), 44-48 (2008).

Using first-principles calculations to accelerate materials discovery for hydrogen purification membranes by modeling amorphous metals

Hao, S. Q.; Sholl, D. S. "Using first-principles calculations to accelerate materials discovery for hydrogen purification membranes by modeling amorphous metals." Energy & Environmental Science, 1(1), 175-183 (2008).

Hydrogen diffusion in MgH2 and NaMgH3 via concerted motions of charged defects

Hao, S. Q.; Sholl, D. S. "Hydrogen diffusion in MgH2 and NaMgH3 via concerted motions of charged defects." Applied Physics Letters, 93(25), (2008).

First principles calculations of methylamine and methanol adsorption on hydroxylated quartz (0001)

Han, J. W.; James, J. N.; Sholl, D. S. "First principles calculations of methylamine and methanol adsorption on hydroxylated quartz (0001)." Surface Science, 602(14), 2478-2485 (2008).

First-principles study of experimental and hypothetical Mg(BH4)(2) crystal structures

Dai, B.; Sholl, D. S.; Johnson, J. K. "First-principles study of experimental and hypothetical Mg(BH4)(2) crystal structures." Journal of Physical Chemistry C, 112(11), 4391-4395 (2008).

Influence of Surface Reactions on Complex Hydride Reversibility

Dai, B.; Rankin, R. B.; Johnson, J. K.; Allendorf, M. D.; Sholl, D. S.; Zarkevich, N. A.; Johnson, D. D. "Influence of Surface Reactions on Complex Hydride Reversibility." Journal of Physical Chemistry C, 112(46), 18270-18279 (2008).

Characterization of enantiospecific chemisorption on chiral Cu surfaces vicinal to Cu(111) and Cu(100) using density functional theory

Bhatia, B.; Sholl, D. S. "Characterization of enantiospecific chemisorption on chiral Cu surfaces vicinal to Cu(111) and Cu(100) using density functional theory." Journal of Chemical Physics, 128(14), (2008).

The real structure of naturally chiral Cu{643}

Baber, A. E.; Gellman, A. J.; Sholl, D. S.; Sykes, E. C. H. "The real structure of naturally chiral Cu{643}." Journal of Physical Chemistry C, 112(30), 11086-11089 (2008).

Chiral separation on a model adsorbent with periodic surface heterogeneity

Szabelski, P.; Sholl, D. S. "Chiral separation on a model adsorbent with periodic surface heterogeneity." Journal of Chemical Physics, 126(14), (2007).

Tuning selectivity in adsorption on composite chiral surfaces

Szabelski, P.; Sholl, D. S. "Tuning selectivity in adsorption on composite chiral surfaces." Journal of Physical Chemistry C, 111(32), 11936-11942 (2007).

Using density functional theory to study hydrogen diffusion in metals: A brief overview

Sholl, D. S. "Using density functional theory to study hydrogen diffusion in metals: A brief overview." Journal of Alloys and Compounds, 446(), 462-468 (2007).

Experimental and computational prediction of the hydrogen transport properties of Pd4S

Morreale, B. D.; Howard, B. H.; Iyoha, O.; Enick, R. M.; Ling, C.; Sholl, D. S. "Experimental and computational prediction of the hydrogen transport properties of Pd4S." Industrial & Engineering Chemistry Research, 46(19), 6313-6319 (2007).

Using first-principles calculations to predict surface resistances to H-2 transport through metal alloy membranes

Ling, C.; Sholl, D. S. "Using first-principles calculations to predict surface resistances to H-2 transport through metal alloy membranes." Journal of Membrane Science, 303(1-2), 162-172 (2007).

Density functional theory study of beta-hydride elimination of ethyl on flat and stepped Cu surfaces

Li, X.; Gellman, A. J.; Sholl, D. S. "Density functional theory study of beta-hydride elimination of ethyl on flat and stepped Cu surfaces." Journal of Chemical Physics, 127(14), (2007).

Scalable fabrication of carbon nanotube/polymer nanocomposite membranes for high flux gas transport

Kim, S.; Jinschek, J. R.; Chen, H.; Sholl, D. S.; Marand, E. "Scalable fabrication of carbon nanotube/polymer nanocomposite membranes for high flux gas transport." Nano Letters, 7(9), 2806-2811 (2007).

Screening metal-organic framework materials for membrane-based methane/carbon dioxide separations

Keskin, S.; Sholl, D. S. "Screening metal-organic framework materials for membrane-based methane/carbon dioxide separations." Journal of Physical Chemistry C, 111(38), 14055-14059 (2007).

First-principles investigation of adsorption and dissociation of hydrogen on Mg2Si surfaces

Dai, B.; Sholl, D. S.; Johnson, J. K. "First-principles investigation of adsorption and dissociation of hydrogen on Mg2Si surfaces." Journal of Physical Chemistry C, 111(18), 6910-6916 (2007).

Examining the accuracy of ideal adsorbed solution theory without curve-fitting using transition matrix Monte Carlo simulations

Chen, H. B.; Sholl, D. S. "Examining the accuracy of ideal adsorbed solution theory without curve-fitting using transition matrix Monte Carlo simulations." Langmuir, 23(11), 6431-6437 (2007).

Brownian dynamics simulations of copolymer-stabilized nanoparticles in the presence of an oil-water interface

Almusallam, A. S.; Sholl, D. S. "Brownian dynamics simulations of copolymer-stabilized nanoparticles in the presence of an oil-water interface." Journal of Colloid and Interface Science, 313(1), 345-352 (2007).

Using first principles calculations to identify new destabilized metal hydride reactions for reversible hydrogen storage

Alapati, S. V.; Johnson, J. K.; Sholl, D. S. "Using first principles calculations to identify new destabilized metal hydride reactions for reversible hydrogen storage." Physical Chemistry Chemical Physics, 9(12), 1438-1452 (2007).

Predicting reaction equilibria for destabilized metal hydride decomposition reactions for reversible hydrogen storage

Alapati, S. V.; Johnson, J. K.; Sholl, D. S. "Predicting reaction equilibria for destabilized metal hydride decomposition reactions for reversible hydrogen storage." Journal of Physical Chemistry C, 111(4), 1584-1591 (2007).

Stability analysis of doped materials for reversible hydrogen storage in destabilized metal hydrides

Alapati, S. V.; Johnson, J. K.; Sholl, D. S. "Stability analysis of doped materials for reversible hydrogen storage in destabilized metal hydrides." Physical Review B, 76(10), (2007).

First principles screening of destabilized metal hydrides for high capacity H-2 storage using scandium

Alapati, S. V.; Johnson, J. K.; Sholl, D. S. "First principles screening of destabilized metal hydrides for high capacity H-2 storage using scandium." Journal of Alloys and Compounds, 446(), 23-27 (2007).

Adsorption and diffusion of carbon dioxide and nitrogen through single-walled carbon nanotube membranes

Skoulidas, A. I.; Sholl, D. S.; Johnson, J. K. "Adsorption and diffusion of carbon dioxide and nitrogen through single-walled carbon nanotube membranes." Journal of Chemical Physics, 124(5), (2006).

Dense metal membranes for the production of high-purity hydrogen

Sholl, D. S.; Ma, Y. H. "Dense metal membranes for the production of high-purity hydrogen." Mrs Bulletin, 31(10), 770-773 (2006).

Testing predictions of macroscopic binary diffusion coefficients using lattice models with site heterogeneity

Sholl, D. S. "Testing predictions of macroscopic binary diffusion coefficients using lattice models with site heterogeneity." Langmuir, 22(8), 3707-3714 (2006).

Understanding macroscopic diffusion of adsorbed molecules in crystalline nanoporous materials via atomistic simulations

Sholl, D. S. "Understanding macroscopic diffusion of adsorbed molecules in crystalline nanoporous materials via atomistic simulations." Accounts of Chemical Research, 39(6), 403-411 (2006).

First-principles studies of chiral step reconstructions of Cu(100) by adsorbed glycine and alanine

Rankin, R. B.; Sholl, D. S. "First-principles studies of chiral step reconstructions of Cu(100) by adsorbed glycine and alanine." Journal of Chemical Physics, 124(7), (2006).

Structures of dense glycine and alanine adlayers on chiral Cu(3,1,17) surfaces

Rankin, R. B.; Sholl, D. S. "Structures of dense glycine and alanine adlayers on chiral Cu(3,1,17) surfaces." Langmuir, 22(19), 8096-8103 (2006).

Bromine atom diffusion on stepped and kinked copper surfaces

Rampulla, D. M.; Gellman, A. J.; Sholl, D. S. "Bromine atom diffusion on stepped and kinked copper surfaces." Surface Science, 600(10), 2171-2177 (2006).

Influences of interfacial resistances on gas transport through carbon nanotube membranes

Newsome, D. A.; Sholl, D. S. "Influences of interfacial resistances on gas transport through carbon nanotube membranes." Nano Letters, 6(9), 2150-2153 (2006).

Molecular dynamics simulations of mass transfer resistance in grain boundaries of twinned zeolite membranes

Newsome, D. A.; Sholl, D. S. "Molecular dynamics simulations of mass transfer resistance in grain boundaries of twinned zeolite membranes." Journal of Physical Chemistry B, 110(45), 22681-22689 (2006).

Using beta-hydride elimination to test propositions for characterizing surface catalyzed reactions

Li, X.; Gellman, A. J.; Sholl, D. S. "Using beta-hydride elimination to test propositions for characterizing surface catalyzed reactions." Surface Science, 600(3), L25-L28 (2006).

Towards first principles-based identification of ternary alloys for hydrogen purification membranes

Kamakoti, P.; Sholl, D. S. "Towards first principles-based identification of ternary alloys for hydrogen purification membranes." Journal of Membrane Science, 279(1-2), 94-99 (2006).

First principles study of adsorption and dissociation of CO on W(111)

Chen, L.; Sholl, D. S.; Johnson, J. K. "First principles study of adsorption and dissociation of CO on W(111)." Journal of Physical Chemistry B, 110(3), 1344-1349 (2006).

Efficient simulation of binary adsorption isotherms using transition matrix Monte Carlo

Chen, H. B.; Sholl, D. S. "Efficient simulation of binary adsorption isotherms using transition matrix Monte Carlo." Langmuir, 22(2), 709-716 (2006).

Predictions of selectivity and flux for CH4/H-2 separations using single walled carbon nanotubes as membranes

Chen, H. B.; Sholl, D. S. "Predictions of selectivity and flux for CH4/H-2 separations using single walled carbon nanotubes as membranes." Journal of Membrane Science, 269(1-2), 152-160 (2006).

Transport diffusion of gases is rapid in flexible carbon nanotubes

Chen, H. B.; Johnson, J. K.; Sholl, D. S. "Transport diffusion of gases is rapid in flexible carbon nanotubes." Journal of Physical Chemistry B, 110(5), 1971-1975 (2006).

Pt thin films on the polar LaAlO3(100) surface: A first-principles study

Asthagiri, A.; Sholl, D. S. "Pt thin films on the polar LaAlO3(100) surface: A first-principles study." Physical Review B, 73(12), (2006).

Identification of destabilized metal hydrides for hydrogen storage using first principles calculations

Alapati, S. V.; Johnson, J. K.; Sholl, D. S. "Identification of destabilized metal hydrides for hydrogen storage using first principles calculations." Journal of Physical Chemistry B, 110(17), 8769-8776 (2006).

The structure of formate species on Pd(111) calculated by density functional theory and determined using low energy electron diffraction

Zheng, T.; Stacchiola, D.; Saldin, D. K.; James, J.; Sholl, D. S.; Tysoe, W. T. "The structure of formate species on Pd(111) calculated by density functional theory and determined using low energy electron diffraction." Surface Science, 574(2-3), 166-174 (2005).

Multiscale models of sweep gas and porous support effects on zeolite membranes

Skoulidas, A. I.; Sholl, D. S. "Multiscale models of sweep gas and porous support effects on zeolite membranes." Aiche Journal, 51(3), 867-877 (2005).

Self-diffusion and transport diffusion of light gases in metal-organic framework materials assessed using molecular dynamics simulations

Skoulidas, A. I.; Sholl, D. S. "Self-diffusion and transport diffusion of light gases in metal-organic framework materials assessed using molecular dynamics simulations." Journal of Physical Chemistry B, 109(33), 15760-15768 (2005).

Structure of enantiopure and racemic alanine adlayers on Cu(110)

Rankin, R. B.; Sholl, D. S. "Structure of enantiopure and racemic alanine adlayers on Cu(110)." Surface Science, 574(1), L1-L8 (2005).

Structures of glycine, enantiopure alanine, and racemic alanine adlayers on Cu(110) and Cu(100) surfaces

Rankin, R. B.; Sholl, D. S. "Structures of glycine, enantiopure alanine, and racemic alanine adlayers on Cu(110) and Cu(100) surfaces." Journal of Physical Chemistry B, 109(35), 16764-16773 (2005).

Predictive assessment of surface resistances in zeolite membranes using atomically detailed models

Newsome, D. A.; Sholl, D. S. "Predictive assessment of surface resistances in zeolite membranes using atomically detailed models." Journal of Physical Chemistry B, 109(15), 7237-7244 (2005).

TCE dechlorination rates, pathways, and efficiency of nanoscale iron particles with different properties

Liu, Y. Q.; Majetich, S. A.; Tilton, R. D.; Sholl, D. S.; Lowry, G. V. "TCE dechlorination rates, pathways, and efficiency of nanoscale iron particles with different properties." Environmental Science & Technology, 39(5), 1338-1345 (2005).

Orientation of ethoxy, mono-, di-, and tri-fluoroethoxy on Cu(111): a DFT study

Li, X.; Gellman, A. J.; Sholl, D. S. "Orientation of ethoxy, mono-, di-, and tri-fluoroethoxy on Cu(111): a DFT study." Journal of Molecular Catalysis a-Chemical, 228(1-2), 77-82 (2005).

Ab initio lattice-gas modeling of interstitial hydrogen diffusion in CuPd alloys

Kamakoti, P.; Sholl, D. S. "Ab initio lattice-gas modeling of interstitial hydrogen diffusion in CuPd alloys." Physical Review B, 71(1), (2005).

Prediction of hydrogen flux through sulfur-tolerant binary alloy membranes

Kamakoti, P.; Morreale, B. D.; Ciocco, M. V.; Howard, B. H.; Killmeyer, R. P.; Cugini, A. V.; Sholl, D. S. "Prediction of hydrogen flux through sulfur-tolerant binary alloy membranes." Science, 307(5709), 569-573 (2005).

Structure and binding site of acetate on Pd(111) determined using density functional theory and low energy electron diffraction

James, J.; Saldin, D. K.; Zheng, T.; Tysoe, W. T.; Sholl, D. S. "Structure and binding site of acetate on Pd(111) determined using density functional theory and low energy electron diffraction." Catalysis Today, 105(1), 74-77 (2005).

Kinetics of H-2 desorption from crystalline C-60

FitzGerald, S. A.; Hannachi, R.; Sethna, D.; Rinkoski, M.; Sieber, K. K.; Sholl, D. S. "Kinetics of H-2 desorption from crystalline C-60." Physical Review B, 71(4), (2005).

Concentration dependence of transport diffusion of ethane in silicalite: A comparison between neutron scattering experiments and atomically detailed simulations

Chong, S. S.; Jobic, H.; Plazanet, M.; Sholl, D. S. "Concentration dependence of transport diffusion of ethane in silicalite: A comparison between neutron scattering experiments and atomically detailed simulations." Chemical Physics Letters, 408(1-3), 157-161 (2005).

Comparisons of diffusive and viscous contributions to transport coefficients of light gases in single-walled carbon nanotubes

Bhatia, S. K.; Chen, H. B.; Sholl, D. S. "Comparisons of diffusive and viscous contributions to transport coefficients of light gases in single-walled carbon nanotubes." Molecular Simulation, 31(9), 643-649 (2005).

Chemisorption and diffusion of hydrogen on surface and subsurface sites of flat and stepped nickel surfaces

Bhatia, B.; Sholl, D. S. "Chemisorption and diffusion of hydrogen on surface and subsurface sites of flat and stepped nickel surfaces." Journal of Chemical Physics, 122(20), (2005).

Quantitative assessment of hydrogen diffusion by activated hopping and quantum tunneling in ordered intermetallics

Bhatia, B.; Sholl, D. S. "Quantitative assessment of hydrogen diffusion by activated hopping and quantum tunneling in ordered intermetallics." Physical Review B, 72(22), (2005).

DFT study of Pt adsorption on low index SrTiO3 surfaces: SrTiO3(100), SrTiO3(111) and SrTiO3(110)

Asthagiri, A.; Sholl, D. S. "DFT study of Pt adsorption on low index SrTiO3 surfaces: SrTiO3(100), SrTiO3(111) and SrTiO3(110)." Surface Science, 581(1), 66-87 (2005).

Brownian dynamics study of polymer-stabilized nanoparticles

Almusallam, A. S.; Sholl, D. S. "Brownian dynamics study of polymer-stabilized nanoparticles." Nanotechnology, 16(7), S409-S415 (2005).

Density functional theory studies of the interaction of H, S, Ni-J, and Ni-S complexes with the MoS2 basal plane

Sorescu, D. C.; Sholl, D. S.; Cugini, A. V. "Density functional theory studies of the interaction of H, S, Ni-J, and Ni-S complexes with the MoS2 basal plane." Journal of Physical Chemistry B, 108(1), 239-249 (2004).

Assessment of heterochiral and homochiral glycine adlayers on Cu(110) using density functional theory

Rankin, R. B.; Sholl, D. S. "Assessment of heterochiral and homochiral glycine adlayers on Cu(110) using density functional theory." Surface Science, 548(1-3), 301-308 (2004).

First-principles study of C adsorption, O adsorption, and CO dissociation on flat and stepped Ni surfaces

Li, T.; Bhatia, B.; Sholl, D. S. "First-principles study of C adsorption, O adsorption, and CO dissociation on flat and stepped Ni surfaces." Journal of Chemical Physics, 121(20), 10241-10249 (2004).

Titration of chiral kink sites on Cu(643) using iodine adsorption

Kamakoti, P.; Horvath, J.; Gellman, A. J.; Sholl, D. S. "Titration of chiral kink sites on Cu(643) using iodine adsorption." Surface Science, 563(1-3), 206-216 (2004).

Enantioselective separation on a naturally chiral surface

Horvath, J. D.; Koritnik, A.; Kamakoti, P.; Sholl, D. S.; Gellman, A. J. "Enantioselective separation on a naturally chiral surface." Journal of the American Chemical Society, 126(45), 14988-14994 (2004).

Diffusion of hydrogen in cubic laves phase HfTi2Mx

Bhatia, B.; Luo, X. J.; Sholl, C. A.; Sholl, D. S. "Diffusion of hydrogen in cubic laves phase HfTi2Mx." Journal of Physics-Condensed Matter, 16(49), 8891-8903 (2004).

Pt thin films on stepped SrTiO3 surfaces: SrTiO3(620) and SrTiO3(622)

Asthagiri, A.; Sholl, D. S. "Pt thin films on stepped SrTiO3 surfaces: SrTiO3(620) and SrTiO3(622)." Journal of Molecular Catalysis a-Chemical, 216(2), 233-245 (2004).

Mechanisms and rates of interstitial H-2 diffusion in crystalline C-60

Uberuaga, B. P.; Voter, A. F.; Sieber, K. K.; Sholl, D. S. "Mechanisms and rates of interstitial H-2 diffusion in crystalline C-60." Physical Review Letters, 91(10), (2003).

Density functional theory studies of chemisorption and diffusion properties of Ni and Ni-thiophene complexes on the MoS2 basal plane

Sorescu, D. C.; Sholl, D. S.; Cugini, A. V. "Density functional theory studies of chemisorption and diffusion properties of Ni and Ni-thiophene complexes on the MoS2 basal plane." Journal of Physical Chemistry B, 107(9), 1988-2000 (2003).

Correlation effects in diffusion of CH4/CF4 mixtures in MFI zeolite. A study linking MD simulations with the Maxwell-Stefan formulation

Skoulidas, A. I.; Sholl, D. S.; Krishna, R. "Correlation effects in diffusion of CH4/CF4 mixtures in MFI zeolite. A study linking MD simulations with the Maxwell-Stefan formulation." Langmuir, 19(19), 7977-7988 (2003).

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

Skoulidas, A. I.; Sholl, D. S. "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." Journal of Physical Chemistry A, 107(47), 10132-10141 (2003).

Comparing atomistic simulations and experimental measurements for CH4/CF(4)mixture permeation through silicalite membranes

Skoulidas, A. I.; Bowen, T. C.; Doelling, C. M.; Falconer, J. L.; Noble, R. D.; Sholl, D. S. "Comparing atomistic simulations and experimental measurements for CH4/CF(4)mixture permeation through silicalite membranes." Journal of Membrane Science, 227(1-2), 123-136 (2003).

A comparative study of CO chemisorption on flat and stepped Ni surfaces using density functional theory

Shah, V.; Li, T.; Baumert, K. L.; Cheng, H. S.; Sholl, D. S. "A comparative study of CO chemisorption on flat and stepped Ni surfaces using density functional theory." Surface Science, 537(1-3), 217-227 (2003).

A comparison of hydrogen diffusivities in Pd and CuPd alloys using density functional theory

Kamakoti, P.; Sholl, D. S. "A comparison of hydrogen diffusivities in Pd and CuPd alloys using density functional theory." Journal of Membrane Science, 225(1-2), 145-154 (2003).

Chiral selection on inorganic crystalline surfaces

Hazen, R. M.; Sholl, D. S. "Chiral selection on inorganic crystalline surfaces." Nature Materials, 2(6), 367-374 (2003).

Thin Pt films on the polar SrTiO3(111) surface: an experimental and theoretical study

Asthagiri, A.; Niederberger, C.; Francis, A. J.; Porter, L. M.; Salvador, P. A.; Sholl, D. S. "Thin Pt films on the polar SrTiO3(111) surface: an experimental and theoretical study." Surface Science, 537(1-3), 134-152 (2003).

Density functional theory studies of sulfur binding on Pd, Cu and Ag and their alloys

Alfonso, D. R.; Cugini, A. V.; Sholl, D. S. "Density functional theory studies of sulfur binding on Pd, Cu and Ag and their alloys." Surface Science, 546(1), 12-26 (2003).

Monte Carlo simulation of single- and binary-component adsorption of CO2, N-2, and H-2 in zeolite Na-4A

Akten, E. D.; Siriwardane, R.; Sholl, D. S. "Monte Carlo simulation of single- and binary-component adsorption of CO2, N-2, and H-2 in zeolite Na-4A." Energy & Fuels, 17(4), 977-983 (2003).

Diffusivities of Ar and Ne in carbon nanotubes

Ackerman, D. M.; Skoulidas, A. I.; Sholl, D. S.; Johnson, J. K. "Diffusivities of Ar and Ne in carbon nanotubes." Molecular Simulation, 29(10-11), 677-684 (2003).

Transport diffusivities of CH4, CF4, He, Ne, Ar, Xe, and SF6 in silicalite from atomistic simulations

Skoulidas, A. I.; Sholl, D. S. "Transport diffusivities of CH4, CF4, He, Ne, Ar, Xe, and SF6 in silicalite from atomistic simulations." Journal of Physical Chemistry B, 106(19), 5058-5067 (2002).

Rapid transport of gases in carbon nanotubes

Skoulidas, A. I.; Ackerman, D. M.; Johnson, J. K.; Sholl, D. S. "Rapid transport of gases in carbon nanotubes." Physical Review Letters, 89(18), (2002).

Effects of surface relaxation on enantiospecific adsorption on naturally chiral Pt surfaces

Power, T. D.; Sholl, D. S. "Effects of surface relaxation on enantiospecific adsorption on naturally chiral Pt surfaces." Topics in Catalysis, 18(3-4), 201-208 (2002).

Atomically detailed models of the effect of thermal roughening on the enantiospecificity of naturally chiral platinum surfaces

Power, T. D.; Asthagiri, A.; Sholl, D. S. "Atomically detailed models of the effect of thermal roughening on the enantiospecificity of naturally chiral platinum surfaces." Langmuir, 18(9), 3737-3748 (2002).

Analysis of binary transport diffusivities and self-diffusivities in a lattice model for silicalite

Maceiras, D. B.; Sholl, D. S. "Analysis of binary transport diffusivities and self-diffusivities in a lattice model for silicalite." Langmuir, 18(20), 7393-7400 (2002).

Atomistic simulations of CO2 and N-2 adsorption in silica zeolites: The impact of pore size and shape

Goj, A.; Sholl, D. S.; Akten, E. D.; Kohen, D. "Atomistic simulations of CO2 and N-2 adsorption in silica zeolites: The impact of pore size and shape." Journal of Physical Chemistry B, 106(33), 8367-8375 (2002).

Adsorption and separation of hydrogen isotopes in carbon nanotubes: Multicomponent grand canonical Monte Carlo simulations

Challa, S. R.; Sholl, D. S.; Johnson, J. K. "Adsorption and separation of hydrogen isotopes in carbon nanotubes: Multicomponent grand canonical Monte Carlo simulations." Journal of Chemical Physics, 116(2), 814-824 (2002).

A comparison of atomistic simulations and experimental measurements of light gas permeation through zeolite membranes

Bowen, T. C.; Falconer, J. L.; Noble, R. D.; Skoulidas, A. I.; Sholl, D. S. "A comparison of atomistic simulations and experimental measurements of light gas permeation through zeolite membranes." Industrial & Engineering Chemistry Research, 41(6), 1641-1650 (2002).

First principles study of Pt adhesion and growth on SrO- and TiO2-terminated SrTiO3(100)

Asthagiri, A.; Sholl, D. S. "First principles study of Pt adhesion and growth on SrO- and TiO2-terminated SrTiO3(100)." Journal of Chemical Physics, 116(22), 9914-9925 (2002).

Thermal fluctuations in the structure of naturally chiral Pt surfaces

Asthagiri, A.; Feibelman, P. J.; Sholl, D. S. "Thermal fluctuations in the structure of naturally chiral Pt surfaces." Topics in Catalysis, 18(3-4), 193-200 (2002).

Direct Tests of the Darken Approximation for Molecular Diffusion in Zeolites Using Equilibrium Molecular Dynamics

Skoulidas A. I.; Sholl, D. S. "Direct Tests of the Darken Approximation for Molecular Diffusion in Zeolites Using Equilibrium Molecular Dynamics." Journal of Physical Chemistry B, 105, 3151-3154 (2001).

Naturally chiral metal surfaces as enantiospecific adsorbents

Sholl, D. S.; Asthagiri, A.; Power, T. D. "Naturally chiral metal surfaces as enantiospecific adsorbents." Journal of Physical Chemistry B, 105(21), 4771-4782 (2001).

Light Isotope Separation in Carbon Nanotubes Through Quantum Molecular Sieving

Sivakumar R. C.; Sholl, D. S.; Johnson J. K. "Light Isotope Separation in Carbon Nanotubes Through Quantum Molecular Sieving." Physical Review B, 63, 245419 (2001).

Kinetics of hard sphere and chain adsorption into circular and elliptical pores

Skoulidas, A. I.; Sholl, D. S. "Kinetics of hard sphere and chain adsorption into circular and elliptical pores." Journal of Chemical Physics, 113(10), 4379-4387 (2000).

Influences of concerted cluster diffusion on single-file diffusion of CF4 in AlPO4-5 and Xe in AlPO4-31

Sholl, D. S.; Lee, C. K. "Influences of concerted cluster diffusion on single-file diffusion of CF4 in AlPO4-5 and Xe in AlPO4-31." Journal of Chemical Physics, 112(2), 817-824 (2000).

Brownian dynamics simulation of the motion of a rigid sphere in a viscous fluid very near a wall

Sholl, D. S.; Fenwick, M. K.; Atman, E.; Prieve, D. C. "Brownian dynamics simulation of the motion of a rigid sphere in a viscous fluid very near a wall." Journal of Chemical Physics, 113(20), 9268-9278 (2000).

Predicting single-component permeance through macroscopic zeolite membranes from atomistic simulations

Sholl, D. S. "Predicting single-component permeance through macroscopic zeolite membranes from atomistic simulations." Industrial & Engineering Chemistry Research, 39(10), 3737-3746 (2000).

Quantum sieving in carbon nanotubes and zeolites

Wang, Q. Y.; Challa, S. R.; Sholl, D. S.; Johnson, J. K. "Quantum sieving in carbon nanotubes and zeolites." Physical Review Letters, 82(5), 956-959 (1999).

Characterization of molecular cluster diffusion in AlPO4-5 using molecular dynamics

Sholl, D. S. "Characterization of molecular cluster diffusion in AlPO4-5 using molecular dynamics." Chemical Physics Letters, 305(3-4), 269-275 (1999).

Characterizing adsorbate passage in molecular sieve pores

Sholl, D. S. "Characterizing adsorbate passage in molecular sieve pores." Chemical Engineering Journal, 74(1-2), 25-32 (1999).

Enantiospecific adsorption of chiral hydrocarbons on naturally chiral Pt and Cu surfaces

Power, T. D.; Sholl, D. S. "Enantiospecific adsorption of chiral hydrocarbons on naturally chiral Pt and Cu surfaces." Journal of Vacuum Science & Technology a-Vacuum Surfaces and Films, 17(4), 1700-1704 (1999).

A generalized surface hopping method

Sholl, D. S.; Tully, J. C. "A generalized surface hopping method." Journal of Chemical Physics, 109(18), 7702-7710 (1998).

Adsorption of chiral hydrocarbons on chiral platinum surfaces

Sholl, D. S. "Adsorption of chiral hydrocarbons on chiral platinum surfaces." Langmuir, 14(4), 862-867 (1998).

Influence of cluster diffusion on the coarsening of Xe films on Pt(111)

Sholl, D. S.; Fichthorn, K. A.; Skodje, R. T. "Influence of cluster diffusion on the coarsening of Xe films on Pt(111)." Journal of Vacuum Science & Technology a-Vacuum Surfaces and Films, 15(3), 1275-1279 (1997).

Effect of correlated flights on particle mobilities during single-file diffusion

Sholl, D. S.; Fichthorn, K. A. "Effect of correlated flights on particle mobilities during single-file diffusion." Physical Review E, 55(6), 7753-7756 (1997).

Normal, single-file, and dual-mode diffusion of binary adsorbate mixtures in AlPO4-5

Sholl, D. S.; Fichthorn, K. A. "Normal, single-file, and dual-mode diffusion of binary adsorbate mixtures in AlPO4-5." Journal of Chemical Physics, 107(11), 4384-4389 (1997).

Concerted diffusion of molecular clusters in a molecular sieve

Sholl, D. S.; Fichthorn, K. A. "Concerted diffusion of molecular clusters in a molecular sieve." Physical Review Letters, 79(19), 3569-3572 (1997).

Adsorption kinetics of chemisorption by surface abstraction and dissociative adsorption

Sholl, D. S. "Adsorption kinetics of chemisorption by surface abstraction and dissociative adsorption." Journal of Chemical Physics, 106(1), 289-300 (1997).

Molecular-dynamics simulation of structures and dynamics of n-butane adlayers on Pt(111)

Raut, J. S.; Sholl, D. S.; Fichthorn, K. A. "Molecular-dynamics simulation of structures and dynamics of n-butane adlayers on Pt(111)." Surface Science, 389(1-3), 88-102 (1997).

Exact solutions of the monomer-monomer reaction: Segregation, poisoning, and interface evolution

Sholl, D. S.; Skodje, R. T. "Exact solutions of the monomer-monomer reaction: Segregation, poisoning, and interface evolution." Physical Review E, 53(1), 335-342 (1996).

A model surface reaction on stepped surfaces

Sholl, D. S.; Skodje, R. T. "A model surface reaction on stepped surfaces." Surface Science, 345(1-2), 173-184 (1996).

Late-stage coarsening of adlayers by dynamic cluster coalescence

Sholl, D. S.; Skodje, R. T. "Late-stage coarsening of adlayers by dynamic cluster coalescence." Physica A, 231(4), 631-647 (1996).

KINETIC PHASE-TRANSITIONS AND BISTABILITY IN A MODEL SURFACE-REACTION .2. SPATIALLY INHOMOGENEOUS THEORIES

Sholl, D. S.; Skodje, R. T. "KINETIC PHASE-TRANSITIONS AND BISTABILITY IN A MODEL SURFACE-REACTION .2. SPATIALLY INHOMOGENEOUS THEORIES." Surface Science, 334(1-3), 305-317 (1995).

KINETIC PHASE-TRANSITIONS AND BISTABILITY IN A MODEL SURFACE-REACTION .1. MONTE-CARLO SIMULATIONS

Sholl, D. S.; Skodje, R. T. "KINETIC PHASE-TRANSITIONS AND BISTABILITY IN A MODEL SURFACE-REACTION .1. MONTE-CARLO SIMULATIONS." Surface Science, 334(1-3), 295-304 (1995).

DIFFUSION OF CLUSTERS OF ATOMS AND VACANCIES ON SURFACES AND THE DYNAMICS OF DIFFUSION-DRIVEN COARSENING

Sholl, D. S.; Skodje, R. T. "DIFFUSION OF CLUSTERS OF ATOMS AND VACANCIES ON SURFACES AND THE DYNAMICS OF DIFFUSION-DRIVEN COARSENING." Physical Review Letters, 75(17), 3158-3161 (1995).

SURFACE-DIFFUSION OF H AND CO ON CU/RU(001) - EVIDENCE FOR LONG-RANGE TRAPPING BY COPPER ISLANDS

Brown, D. E.; Sholl, D. S.; Skodje, R. T.; George, S. M. "SURFACE-DIFFUSION OF H AND CO ON CU/RU(001) - EVIDENCE FOR LONG-RANGE TRAPPING BY COPPER ISLANDS." Chemical Physics, 201(1), 273-286 (1995).

DIFFUSION OF XENON ON A PLATINUM SURFACE - THE INFLUENCE OF CORRELATED FLIGHTS

Sholl, D. S.; Skodje, R. T. "DIFFUSION OF XENON ON A PLATINUM SURFACE - THE INFLUENCE OF CORRELATED FLIGHTS." Physica D, 71(1-2), 168-184 (1994).

PERTURBATIVE CALCULATION OF SUPERPERIOD RECURRENCE TIMES IN NONLINEAR CHAINS

Sholl, D. S.; Henry, B. I. "PERTURBATIVE CALCULATION OF SUPERPERIOD RECURRENCE TIMES IN NONLINEAR CHAINS." Physics Letters A, 159(1-2), 21-27 (1991).

RECURRENCE TIMES IN CUBIC AND QUARTIC FERMI-PASTA-ULAM CHAINS - A SHIFTED-FREQUENCY PERTURBATION TREATMENT

Sholl, D. S.; Henry, B. I. "RECURRENCE TIMES IN CUBIC AND QUARTIC FERMI-PASTA-ULAM CHAINS - A SHIFTED-FREQUENCY PERTURBATION TREATMENT." Physical Review A, 44(10), 6364-6378 (1991).