Search Results - "Sholl, David S" :: K.UTB vyhledávací portál | TBU Library Retrieval Portal

From water to organics in membrane separations

From water to organics in membrane separations

by Lively, Ryan P, Sholl, David S
Published in Nature materials (22.02.2017)

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

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

by Walton, Krista S., Sholl, David S.
Published in AIChE journal (01.09.2015)

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Defects in Metal–Organic Frameworks: Challenge or Opportunity?

Defects in Metal–Organic Frameworks: Challenge or Opportunity?

by Sholl, David S, Lively, Ryan P
Published in The journal of physical chemistry letters (03.09.2015)

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

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

by Watanabe, Taku, Sholl, David S
Published in Langmuir (09.10.2012)

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Effects of Intrinsic Flexibility on Adsorption Properties of Metal–Organic Frameworks at Dilute and Nondilute Loadings

Effects of Intrinsic Flexibility on Adsorption Properties of Metal–Organic Frameworks at Dilute and Nondilute Loadings

by Agrawal, Mayank, Sholl, David S
Published in ACS applied materials & interfaces (28.08.2019)

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How Reproducible Are Isotherm Measurements in Metal–Organic Frameworks?

How Reproducible Are Isotherm Measurements in Metal–Organic Frameworks?

by Park, Jongwoo, Howe, Joshua D, Sholl, David S
Published in Chemistry of materials (26.12.2017)

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

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

by Manz, Thomas A, Sholl, David S
Published in Journal of chemical theory and computation (14.08.2012)

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

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

by Verploegh, Ross J, Nair, Sankar, Sholl, David S
Published in Journal of the American Chemical Society (23.12.2015)

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

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

by Nazarian, Dalar, Camp, Jeffrey S, Sholl, David S
Published in Chemistry of materials (09.02.2016)

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

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

by Keskin, Seda, van Heest, Timothy M., Sholl, David S.
Published in ChemSusChem (23.08.2010)

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Structural and Mechanistic Differences in Mixed-Linker Zeolitic Imidazolate Framework Synthesis by Solvent Assisted Linker Exchange and de Novo Routes

Structural and Mechanistic Differences in Mixed-Linker Zeolitic Imidazolate Framework Synthesis by Solvent Assisted Linker Exchange and de Novo Routes

by Jayachandrababu, Krishna C, Sholl, David S, Nair, Sankar
Published in Journal of the American Chemical Society (26.04.2017)

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

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

by Chung, Yongchul G, Haldoupis, Emmanuel, Bucior, Benjamin J, Haranczyk, Maciej, Lee, Seulchan, Zhang, Hongda, Vogiatzis, Konstantinos D, Milisavljevic, Marija, Ling, Sanliang, Camp, Jeffrey S, Slater, Ben, Siepmann, J. Ilja, Sholl, David S, Snurr, Randall Q
Published in Journal of chemical and engineering data (12.12.2019)

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

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

by Chung, Yongchul G, Camp, Jeffrey, Haranczyk, Maciej, Sikora, Benjamin J, Bury, Wojciech, Krungleviciute, Vaiva, Yildirim, Taner, Farha, Omar K, Sholl, David S, Snurr, Randall Q
Published in Chemistry of materials (11.11.2014)

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Quantitative Simulations of Siloxane Adsorption in Metal–Organic Frameworks

Quantitative Simulations of Siloxane Adsorption in Metal–Organic Frameworks

by Chng, Jia Yuan, Sholl, David S.
Published in ACS applied materials & interfaces (09.08.2023)

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Journal Article

Screening of Copper Open Metal Site MOFs for Olefin/Paraffin Separations Using DFT-Derived Force Fields

Screening of Copper Open Metal Site MOFs for Olefin/Paraffin Separations Using DFT-Derived Force Fields

by Kulkarni, Ambarish R, Sholl, David S
Published in Journal of physical chemistry. C (13.10.2016)

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Does repeat synthesis in materials chemistry obey a power law?

Does repeat synthesis in materials chemistry obey a power law?

by Agrawal, Mayank, Han, Rebecca, Herath, Dinushka, Sholl, David S.
Published in Proceedings of the National Academy of Sciences - PNAS (14.01.2020)

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

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

by Kulkarni, Ambarish R, Sholl, David S
Published in Industrial & engineering chemistry research (27.06.2012)

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Hierarchical ZIF‑8 Materials via Acid Gas-Induced Defect Sites: Synthesis, Characterization, and Functional Properties

Hierarchical ZIF‑8 Materials via Acid Gas-Induced Defect Sites: Synthesis, Characterization, and Functional Properties

by Ganesan, Arvind, Leisen, Johannes, Thyagarajan, Raghuram, Sholl, David S., Nair, Sankar
Published in ACS applied materials & interfaces (30.08.2023)

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Journal Article

Large-Scale Refinement of Metal−Organic Framework Structures Using Density Functional Theory

Large-Scale Refinement of Metal−Organic Framework Structures Using Density Functional Theory

by Nazarian, Dalar, Camp, Jeffrey S, Chung, Yongchul G, Snurr, Randall Q, Sholl, David S
Published in Chemistry of materials (28.03.2017)

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Journal Article

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

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

by Gee, Jason A, Chung, Jaeyub, Nair, Sankar, Sholl, David S
Published in Journal of physical chemistry. C (14.02.2013)

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