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2017

Acik, Muge, Todd M Alam, Fangmin Guo, Yang Ren, Byeongdu Lee, Richard Rosenberg, J. Mitchell and et al. Nucleophilic Substitutional Growth of Methylammonium Lead Iodide Perovskites.” Nature Chemistry(Jan 24, 2017).

Acik, Muge, Todd M Alam, Fangmin Guo, Yang Ren, Byeongdu Lee, Richard Rosenberg, J. Mitchell, et al. Substitutional Growth of Methylammonium Lead Iodide Perovskites in Alcohols.” Advanced Energy Materials(2017).

Acik, Muge, Yang Ren, Fangmin Guo, Todd M Alam, Byeongdu Lee, Richard Rosenberg, Alper Kinaci. Green-Solvent-Processable In Situ Methyl Ammonium Lead Halide Perovskite Growth for Energy Harvesting.” Poster presented at the 2017 Asia Pacific Hybrid and Organic Photovoltaics Conference, Yokohama JP, (February 3, 2017 - February 4, 2017).

Acik, Muge, Yang Ren, Fangmin Guo, Todd M Alam, Byeongdu Lee, Richard Rosenberg, Alper Kinaci. In Situ Methylammonium Lead Halide Perovskite Growth: A Novel Approach for Solar Energy Technology.” Slide presentation at the 2017 MRS Spring Meeting and Exhibits, Phoenix, AZ, US, (April 17, 2017 - April 21, 2017).

Acik, Muge, Richard Rosenberg, Saw Wai Hla, Seth Darling. Graphene Oxide/Perovskite Interfaces for Hybrid Lead Halide Perovskite/Graphene Solar Cells: An In Situ Spectroscopic Evaluation.” Slide presentation at the 2017 MRS Spring Meeting and Exhibits, Phoenix, AZ, US, (April 17, 2017 - April 21, 2017).

Andrich, Paolo, Charles F. de las Casas, Xiaoying Liu, Hope L. Bretscher, Jonson R. Berman, Paul Nealey, F. Joseph Heremans and et al. Long-Range Spin Wave Mediated Control of Defect Qubits in Nanodiamonds.” NPJ Quantum Information 3, (Jul 17, 2017). doi: 10.1038/s41534-017-0029-z.

Antony, Lucas, Nicholas Jackson, Ivan Lyubimov, Venkatram Vishwanath, Mark Ediger and Juan de Pablo. Influence of Vapor Deposition on Structural and Charge Transport Properties of Ethylbenzene Films.” ACS Central Science3, no. 5 (May 2017): 415-424. doi: 10.1021/acscentsci.7b00041.

Arges, Christopher, Yu Kambe, Moshe Dolejsi, Guangpeng Wu, Tamar Segal-Peretz, Jiaxing Ren, Chi Cao, et al. Interconnected Ionic Domains Enhance Conductivity in Microphase Separated Block Copolymer Electrolytes.” Advanced Functional Materials5, no. 11 (Apr 2017): 5619-5629. doi: 10.1039/c6ta10838e.

Barrows, Frank, Paul Nealey, Tamar Segal-Peretz, Liliana Stan, Jeffrey Elam, Anil Mane, Ellie Porath, et al. Honeycomb Networks of Metal Oxides from Self-Assembling PS-PMMA Block Copolymers.” Paper presented at the 2017 Microscopy and Microanalysis Meeting, St. Louis, MO, US, (August 6, 2017 - August 10, 2017).

Barrows, F., M Moody, J Emery, P. Nealey, C Zhou, T. Segal-Peretz, L. Stan. Honeycomb Networks of Metal Oxides from Self Assembled Ps-Pmma Block Copolymers.” Poster presented at the 2017 Microscopy and Microanalysis Meeting, St. Louis, MO, US, (August 6, 2017-August 10, 2017).

Barry, Edward, Joseph Libera, Anil Mane, Jason Avila, David DeVitis, Keith Van Dyke, Jeffrey Elam, et al. Mitigating Oil Spills in the Water Column.“Environmental Science: Water Research & Technology 2017(Oct 5, 2017). doi: 10.1039/C7EW00265C.

Brawand, Nicholas , Matthew Goldey, Márton Vörös and Giulia Galli. Defect States and Charge Transport in Quantum Dot Solids.” Chemistry of Materials 29, no. 3 (Feb 14, 2017): 1255-1262. doi: 10.1021/acs.chemmater. 6b04631.

Brawand, Nicholas, Marco Govoni, Márton Vörös and Giulia Galli. Performance and Self-Consistency of the Generalized Dielectric Dependent Hybrid Functional.” Journal of Chemical Theory and Computation 13, (Jul 2017): 3318-3325. doi: 10.1021/acs.jctc.7b00368.

Chen, Wei, Zhang Jiang and Matthew Tirrell. Resonant Soft X-ray Scattering as a Powerful Probe of Buried Polymer Interfaces.” Abstract of paper presented at the 2017 APS March Meeting, New Orleans, LA, US, (March 13, 2017 - March 17, 2017).

Chen, Wei, Jun Mao and Matthew Tirrell. Configurational Behavior and Charge Correlation of Zwitterionic Brushes at the Solid-Water Interface.” Abstract of presentation at the 253rd American Chemical Society National Meeting and Exposition, San Francisco, CA, US, (April 2, 2017 - April 6, 2017).

Giberti, Federico, Márton Vörös and Giulia Galli. Design of Heterogeneous Chalcogenide Nanostructures with Pressure-Tunable Gaps and without Electronic Trap States.” Nano Letters17, no. 4 (Apr 2017): 2547-2553. doi: 10.1021/acs.nanolett.7b00283.

Goldey, Matthew, Nicholas Brawand, Márton Vörös and Giulia Galli. Charge Transport in Nanostructured Materials: Implementation and Verification of Constrained Density Functional Theory.” Journal of Chemical Theory and Computation13, (Jun 2017): 2581-2590. doi: 10.1021/acs.jctc.7b00088.

Goldsmith, Zachary , Aparna Harshan, James Gerken, Márton Vörös, Giulia Galli, Shannon Stahl and Sharon Hammes-Schiffer. Characterization of Nife Oxyhydroxide Electrocatalysts by Integrated Electronic Structure Calculations and Spectroelectrochemistry.” Proceedings of the National Academy of Sciences of the United States of America 114, no. 12 (Mar 21, 2017): 3050-3055. doi: 10.1073/pnas.1702081114.

Heremans, F. Joseph, Stephan Hruszkewycz, Wonsuk Cha, Paolo Andrich, Christopher Anderson, Andrew Ulvestad, Ross Harder, et al. Optimizing Structure in Nanocrystalline Diamonds Using In-Situ Strain-Sensitive Bragg Coherent Diffraction Imaging.” Abstract of presentation at the 2017 MRS Spring Meeting and Exhibits, Phoenix, AZ, US, (April 17, 2017 - April 21, 2017).

Hruszkewycz, S., W. Cha, P. Andrich, C. Anderson, A. Ulvestad, R. Harder, P. Fuoss, et al. In Situ Study of Annealing-Induced Strain Relaxation in Diamond Nanoparticles Using Bragg Coherent Diffraction Imaging.” APL Materials 5, no. 2 (Feb 2017). doi: 10.1063/1.4974865.

Jackson, Nicholas, Blair Brettmann, Venkatram Vishwanath, Matthew Tirrell and Juan De Pablo. Comparing Solvophobic and Multivalent Induced Collapse in Polyelectrolyte Brushes.” ACS Macro Letters6, no. 2 (Feb 3, 2017): 155-160. doi: 10.1021/acsmacrolett.6b00837.

Kambe, Yu, Christopher Arges, Shrayesh Patel, Mark Stoykovich, Paul Nealey. Ion Conduction in Microphase-Separated Block Copolymer Electrolytes.” The Electrochemical Society Interface26, no.1 (Spring 2017): 61-67. doi: 10.1149/2.F07171.

Kawamura, Airi, Arin Greenwood, Alexander S. Filatov, Audrey Gallagher, Giulia Galli and John Anderson. Incorporation of Pyrazine and Bipyridine Linkers with High-Spin Fe(II) and Co(II) in a Metal-Organic Framework.” Inorganic Chemistry56, no. 6 (Mar 20, 2017): 3349-3356. doi: 10.1021/acs.inorgchem.6b02883.

Kroupa, Daniel, Márton Vörös, Nicholas Brawand, Brett McNichols, Elisa Miller, Jing Gu, Arthur Nozik, et al. Tuning Colloidal Quantum Dot Band Edge Positions through Solution-Phase Surface Chemistry Modification.” Nature Communications8, (May 16, 2017). doi: 10.1038/ncomms15257.

Lee, Anna, Joseph Libera, Ruben Waldman, Aftab Ahmed, Jason Avila, Jeffrey Elam, Seth Darling. Conformal Nitrogen-Doped TiO2 Photocatalytic Coatings for Sunlight-Activated Membranes.” Advanced Sustainable Systems(2017). doi: 10.1002/adsu.201600041.

Letchworth-Weaver, Kendra, Alex Gaiduk, Maria Chan, Paul Fenter and Giulia Galli. Validating First Principles Molecular Dynamics Calculations of Solid/Liquid Interfaces with X-ray Reflectivity.” Slide presentation at the 2017 APS March Meeting, New Orleans, LA, US, (March 13, 2017 - March 17, 2017).

Letchworth-Weaver, Kendra, Alex Gaiduk, Giulia Galli, Maria Chan and Paul Fenter. Validating Structure of the Solid/Liquid Interface with First Principles Molecular Dynamics and X-Ray Reflectivity.” Abstract of presentation at the 2017 MRS Spring Meeting and Exhibits, Phoenix, AZ, US, (April 17, 2017 - April 21, 2017).

Li, Xiao, Jose Martinez-Gonzalez, Juan Hernandez-Ortiz, Abelardo Ramirez-Hernandez, Ye Zhou, Monirosadat Sadati, Rui Zhang, et al. Mesoscale Martensitic Transformation in Single Crystals of Topological Defects.” Proceedings of the National Academy of Sciences of the United States of America114, no. 38 (Sep 19, 2017): 10011-10016. doi: 10.1073/pnas.1711207114.

Liu, Guoliang, Paul Nealey. Improved Block Copolymer Domain Dispersity on Chemical Patterns via Homopolymer-Blending and Molecular Transfer Printing.” Polymer116, (May 5, 2017): 99-104. doi: 10.1016/j.polymer. 2017.03.049.

Lv, Yan, Chao Zhang, Ai He, Shang-Jin Yang, Guang-Peng Wu, Seth Darling, Zhi-Kang Xu. Photocatalytic Nanofiltration Membranes with Self-Cleaning Property for Wastewater Treatment.” Advanced Functional Materials27, (Jul 19, 2017). doi: 10.1002/adfm.201700251.

Mao, Jun, Alexander Zaborin, Valeriy Poroyko, David Goldfeld, Nathaniel Lynd, Wei Chen, Matthew Tirrell, et al. De Novo Synthesis of Phosphorylated Tri-Block Polymers with Pathogen Virulence Suppressing Properties that Prevent Infection-Related Mortality.” Poster presented at the 254th American Chemical Society National Meeting and Exposition, Washington, DC, US, (August 20, 2017-August 24, 2017).

Martinez-Gonzalez, Jose, Xiao Li, Monirosadat Sadati, Ye Zhou, Rui Zhang, Paul Nealey and Juan de Pablo. Directed Self-Assembly of Liquid Crystalline Blue-Phases into Ideal Single-Crystals.” Nature Communications8, (Jun 16, 2017). doi: 10.1038/ncomms15854.

Pelzer, Kenley, Alvaro Vazquez-Mayagoitia, Laura Ratcliff, Sergei Tretiak, Raymond Bair, Stephen Gray, Troy Van Voorhis, et al. Molecular Dynamics and Charge Transport in Organic Semiconductors: A Classical Approach to Modeling Electron Transfer.” Chemical Science8, no. 4 (Apr 2017): 2597-2609. doi: 10.1039/c6sc04547b.

Pham, Tuan, Marco Govoni, Robert Seidel, Stephen Bradforth, Eric Schwegler and Giulia Galli. Electronic Structure of Aqueous Solutions: Bridging the Gap between Theory and Experiments.” Science Advances3, no. 6 (Jun 2017). doi: 10.1126/sciadv.1603210.

Pham, Tuan, Yuan Ping and Giulia Galli. Modelling Heterogeneous Interfaces for Solar Water Splitting.” Nature Materials16, no. 4 (Jan 9, 2017): 401-408. doi: 10.1038/NMAT4803.

Rahimi, Mohammad, Hadi Ramezani-Dakhel, Rui Zhang, Abelardo Ramirez-Hernandez, Nicholas Abbott and Juan de Pablo. Segregation of Liquid Crystal Mixtures in Topological Defects.” Nature Communications8, (Apr 28, 2017). doi: 10.1038/ncomms15064.

Ramirez-Hernandez, Abelardo, Su-Mi Hur, Julio Armas-Perez, Monica Olvera de la Cruz and Juan de Pablo. Demixing by a Nematic Mean Field: Coarse-Grained Simulations of Liquid Crystalline Polymers.” Polymers9, no. 3 (Mar 2017). doi: 10.3390/polym9030088.

Vörös, Márton, Nicholas Brawand and Giulia Galli. Hydrogen Treatment as a Detergent of Electronic Trap States in Lead Chalcogenide Nanoparticles.” Chemistry of Materials29, no. 6 (Mar 28, 2017): 2485-2493. doi: 10.1021/acs.chemmater.6b04126.

Xie, He-Lou, Xiao Li, Jiaxing Ren, Camille Bishop, Christopher Arges, Paul Nealey. Controlling Domain Orientation of Liquid Crystalline Block Copolymer in Thin Films through Tuning Mesogenic Chemical Structures.” Journal of Polymer Science Part B: Polymer Physics55, no. 6 (Mar 15, 2017): 532-541. doi: 10.1002/polb.24302.

Yang, Guan-Wen, Guang-Peng Wu, Xuanxuan Chen, Shisheng Xiong, Christopher Arges, Shengxiang Ji, Paul Nealey, et al. Directed Self-Assembly of Polystyrene-b-poly(propylene carbonate) on Chemical Patterns via Thermal Annealing for Next Generation Lithography.” Nano Letters17, no. 2 (Feb 2017): 1233-1239. doi: 10.1021/acs.nanolett.6b05059.

Yeats, Andrew, Peter Mintun, Yu Pan, Anthony Richardella, Bob Buckley, Nitin Samarth and David Awschalom. Local Optical Control of Ferromagnetism and Chemical Potential in a Topological Insulator.” Proceedings of the National Academy of Sciences of the United States of America114, no. 39 (Sep 26, 2017): 10379-10383. doi: 10.1073/pnas.1713458114.

Zhao, Xujun, Jiyuan Li, Xikai Jiang, Dmitry Karpeyev, Olle Heinonen, Barry Smith, Juan Hernandez-Ortiz, et al. Parallel O(N) Stokes’ Solver Towards Scalable Brownian Dynamics in General Geometries.” Journal of Chemical Physics146, no. 24 (2017). doi: 10.1063/1.4989545.

Zheng, Huihuo, Christopher Knight, Giulia Galli, Marco Govoni, Francois Gygi. Performance Optimization of WEST and Qbox on Intel Knights Landing.” Slide presentation at the 2017 APS March Meeting, New Orleans, LA, US, (March 13, 2017 - March 17, 2017).

Zhou, Brian, Paul Jerger, V. O. Shkolnikov, F. Joseph Heremans, Guido Burkard and David Awschalom. Holonomic Quantum Control by Coherent Optical Excitation in Diamond.” Physical Review Letters 119, no. 14 (Oct 2, 2017). doi: 10.1103/PhysRevLett.119.140503.

Zou, Yulong, Nader Taheri Qazvini, Kylie Zane, Monirosadat Sadati, Qiang Wei, Junyi Liao, Jiaming Fan. Gelatin-Derived Graphene-Silicate Hybrid Materials Are Biocompatible and Synergistically Promote BMP9-Induced Osteogenic Differentiation of Mesenchymal Stem Cells.” ACS Applied Materials & Interfaces9, no. 19 (May 17, 2017): 15922-15932. doi: 10.1021/acsami.7b00272.

2016

Acik, Muge and Seth Darling. Stability Factors in Graphene-based Perovskite Hybrid Solar Cells Studied by In Situ Spectroscopy.” Poster presented at the 2016 Materials Research Society Fall Meeting and Exhibit, Boston, MA, US, (November 27, 2016 - December 2, 2016).

Acik, Muge and Seth Darling. In Situ Growth and Degradation Mechanisms in Methylammonium Lead Halide Perovskites for Graphene-Based Solar Cells.” Slide presentation at the 2016 Pacific Rim Symposium on Surfaces, Coatings and Interfaces, Kohala Coast, HI, US, (December 11, 2016 - December 15, 2016).

Acik, Muge and Seth Darling. In Situ Lead Halide Perovskite Growth and Degradation Mechanisms in Perovskite/Graphene Hybrid Solar Cells.” Poster presented at the 2016 Materials Research Society Fall Meeting and Exhibit, Boston, MA, US, (November 27, 2016-December 2, 2016).

Acik, Muge and Seth Darling. In Situ Spectroscopic Analysis of Perovskite/Graphene Hybrids for Graphene-Based Perovskite Solar Cells.” Poster presented at the 63rd American Vacuum Society International Symposium and Exhibition, Nashville, TN, US, (November 6, 2016-November 11, 2016).

Acik, Muge and Seth Darling. Perovskite Film Growth and Degradation Mechanisms in Graphene-Based Perovskite Solar Cells by In Situ Spectroscopy.” Slide presentation at the 63rd American Vacuum Society International Symposium and Exhibition, Nashville, TN, US, (November 6, 2016 - November 11, 2016).

Galli, Giulia. Computational Characterization of Solar Interfaces: Coupling {ital ab initio} Molecular Dynamics and First Principles Spectroscopies.” Slide presentation at the 251st American Chemical Society National Meeting and Exposition, San Diego, CA, US, (March 13, 2016 - March 17, 2016).

Galli, Giulia. Energetics and Solvation Effects at the Photoanode/Catalyst Interface.” Slide presentation at the 251st American Chemical Society National Meeting and Exposition, San Diego, CA, US, (March 13, 2016 – March 17, 2016).

Galli, Giulia. Engineering Materials for Sustainable Energy Sources.” Slide presentation at the The Frontiers of Materials ModelingTYC 10th Anniversary Symposium, London, England, (February 17, 2016 - February 19, 2016).

Galli, Giulia. Materials for Solar Energy Conversion and Storage.” Slide presentation at the 251st American Chemical Society National Meeting and Exposition, San Diego, CA, US, (March 13, 2016 - March 17, 2016).

Galli, Giulia. Predicting Materials for Solar Energy Conversion.” Slide presentation at the 2016 American Physical Society March Meeting, Baltimore, MD, US, (March 14, 2016 - March 18, 2016).

Galli, Giulia. Spectroscopic and Transport Properties of Heterogeneous Materials.” Slide presentation at the 2016 International Union of Materials Research Societies - International Conference on Electronic Materials, Suntec, SG, (July 4, 2016 - July 8, 2016).

Galli, Giulia. Spectroscopic and Transport Properties of Heterogeneous Materials.” Slide presentation at the 2016 Theory and Applications of Computational Chemistry, Seattle, WV, US, (August 28, 2016 - September 1, 2016).

Galli, Giulia. Structural and Electronic Properties of Heterogeneous Interfaces from First Principles.” Slide presentation at the 2016 Materials Research Society Spring Meeting and Exhibit, Phoenix, AZ, US, (March 28, 2016 - April 1, 2016).

Galli, Giulia. Structure-Function Relationships in Materials for Energy Applications.” Slide presentation at the 251st American Chemical Society National Meeting and Exposition, San Diego, CA, US, (March 13, 2016 – March 17, 2016).

Galli, Giulia. “{ital Ab Initio} Studies of Heterogeneous Interfaces for Water Photocatalysis.” Slide presentation at the Gordon Research Conference Renewable Energy: Solar Fuels, Ciocco, Italy, (February 28, 2016 - March 4, 2016).

Govoni, Marco and Giulia Galli. Large Scale GW Calculations.” Slide presentation at the 2016 CAMD Summer School - Electronic Structure Theory and Materials Design, Kongens Lyngby, DK, (August 14, 2016 - August 19, 2016).

Helfferich, Julian, Ivan Lyubimov, Daniel Reid and Juan de Pablo. Inherent Structure Energy is a Good Indicator of Molecular Mobility in Glasses.” Soft Matter12, no. 27 (April 4, 2016): 5898-5904. doi: 10.1039/c6sm00810k.

Lequieu, Joshua, Andres Cordoba, David Schwartz and Juan de Pablo. Tension-Dependent Free Energies of Nucleosome Unwrapping.” ACS Central Science2, no. 9 (Aug 23, 2016): 660-666. doi: 10.1021/acscentsci.6b00201.

Qin, Jian and Juan de Pablo. Criticality and Connectivity in Macromolecular Charge Complexation.” Macromolecules49, no. 22 (Nov 2, 2016): 8789-8800. doi: 10.1021/acs.macromol.6b02113.

Seo, Hosung, Abram Falk, Paul Klimov, Kevin Miao, Giulia Galli and David Awschalom. Quantum Decoherence Dynamics of Divacancy Spins in Silicon Carbide.” Nature Communications7, (Sep 29, 2016). doi: 10.1038/ncomms12935.

Tchoua, Roselyn, Jian Qin, Debra Audus, Kyle Chard, Ian Foster and Juan de Pablo. Blending Education and Polymer Science: Semiautomated Creation of a Thermodynamic Property Database.” Journal of Chemical Education93, no. 9 (Sep 2016): 1561-1568. doi: 10.1021/acs.jchemed.5b01032.

Zhou, Ye, Emre Bukusoglu, Jose Martinez-Gonzalez, Mohammad Rahimi, Tyler Roberts, Rui Zhang, Xiaoguang Wang, et al. Structural Transitions in Cholesteric Liquid Crystal Droplets.” ACS Nano 10, no. 7 (Jul 2016): 6484-6490. doi: 10.1021/acsnano.6b01088.

Wu, Guang-peng, Xiaoying Liu, Xuanxuan Chen, Hyo Seon Suh, Xiao Li, Jiaxing Ren, Christopher Arges, et al. Directed Self-Assembly Of Hierarchical Supramolecular Block Copolymer Thin Films on Chemical Patterns.” Advanced Materials Interfaces3, no. 13 (Jul 8, 2016). doi: 10.1002/admi.201600048.

Zhang, Rui, Tyler Roberts, Igor Aranson, Juan de Pablo. Lattice Boltzmann Simulation of Asymmetric Flow in Nematic Liquid Crystals with Finite Anchoring.” Journal of Chemical Physics 144, no. 8 (Feb 28, 2016). doi: 10.1063/1.4940342.

Forthcoming

Galli, Giulia. Earth Abundant Materials for Solar Energy Conversion.” (forthcoming).

Galli, Giulia. Engineering Materials for Sustainable Energy Sources.” (forthcoming).

Galli, Giulia. Heterogeneous Materials for Energy and Quantum Information Technologies: First Principles Predictions.” (forthcoming).

Galli, Giulia. Materials Discovery and Scientific Design by Computation: What Does It Take?” (forthcoming).

Galli, Giulia. Understanding and Predicting Materials for Sustainable Energy Sources: The Key Role of Density Functional Theory.” (forthcoming).

Galli, Giulia. Understanding and Predicting Materials for Sustainable Energy Sources: The Key Role of First Principles Simulations.” (forthcoming).

Lee, Anna, Joseph Libera, Ruben Waldman, Aftab Ahmed, Jason Avila, Jeffrey Elam, Seth Darling. Conformal Nitrogen-Doped TIO2 Photocatalytic Coatings for Sunlight-Activated Membrane.” (forthcoming).

Vörös, Márton, Nicholas Brawand and Giulia Galli. Ligand engineering of the optoelectronic properties of PbS nanoparticles.” (forthcoming).

Wang, Lili, Nicholas Brawand, Márton Vörös, Peter Dahlberg, John Otto, Nicholas Williams, David Tiede, et al. Excitations Partition into Two Distinct Populations in Bulk Perovskites Due to Polaron Formation.“Energy & Environmental Science(forthcoming).

Wu, Qinghe, Donglin Zhao, Matthew Goldey, Alexander S. Filatov, Valerii Sharapov, Yamil Colon, Zhengxu Cai. The Role of Internal Polarization and Electron Delocalization on Performance of Non-Fullerene Organic Solar Cells.” Journal of the American Chemical Society(forthcoming).

Yang, Hao-Cheng, Ming-Bang Wu, Jingwei Hou, Seth Darling, Zhi-Kang Xu. Interface-assisted Upward’ Deposition of Mussel-inspired Nanofilms for Molecular and Ionic Sieving.” Advanced Materials(forthcoming).