Materials design by evolutionary optimization of functional groups in metal-organic frameworks

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

Rappé, A. K., Casewit, C. J., Colwell, K. S., Goddard, W. A., & Skiff, W. M. (1992) · Journal of the American Chemical Society · doi:10.1021/ja00051a040 · Cited by 10,603 · see citing works

Selective gas adsorption and separation in metal–organic frameworks

Li, J., Kuppler, R. J., & Zhou, H.-C. “. (2009) · Chemical Society Reviews · doi:10.1039/b802426j · Cited by 8,945 · see citing works

Systematic Design of Pore Size and Functionality in Isoreticular MOFs and Their Application in Methane Storage

Eddaoudi, M., Kim, J., Rosi, N. L., Vodak, D. T., Wachter, J., O’Keeffe, M., & Yaghi, O. M. (2002) · Science · doi:10.1126/science.1067208 · Cited by 8,146 · see citing works

Metal-organic framework materials as catalysts

Lee, J., Farha, O. K., Roberts, J., Scheidt, K. A., Nguyen, S. T., & Hupp, J. T. (2009) · Chemical Society Reviews · doi:10.1039/b807080f · Cited by 7,969 · see citing works

Introduction to Metal–Organic Frameworks

Zhou, H.-C. “., Long, J. R., & Yaghi, O. M. (2012) · Chemical Reviews · doi:10.1021/cr300014x · Cited by 7,754 · see citing works

Metal–Organic Frameworks for Separations

Li, J.-R., Sculley, J., & Zhou, H.-C. (2012) · Chemical Reviews · doi:10.1021/cr200190s · Cited by 6,323 · see citing works

GULP: A computer program for the symmetry-adapted simulation of solids

Gale, J. D. (1997) · Journal of the Chemical Society Faraday Transactions · doi:10.1039/a606455h · Cited by 2,677 · see citing works

The pervasive chemistry of metal–organic frameworks

Long, J. R., & Yaghi, O. M. (2009) · Chemical Society Reviews · doi:10.1039/b903811f · Cited by 2,396 · see citing works

Postsynthetic Methods for the Functionalization of Metal–Organic Frameworks

Cohen, S. M. (2011) · Chemical Reviews · doi:10.1021/cr200179u · Cited by 2,342 · see citing works

DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package

Smith, W. R., & Forester, T. R. (1996) · Journal of Molecular Graphics · doi:10.1016/s0263-7855(96)00043-4 · Cited by 2,231 · see citing works

Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen

Potoff, J. J., & Siepmann, J. I. (2001) · AIChE Journal · doi:10.1002/aic.690470719 · Cited by 2,082 · see citing works

The high-throughput highway to computational materials design

Curtarolo, S., Hart, G. L. W., Nardelli, M. B., Mingo, N., Sanvito, S., & Levy, O. (2013) · Nature Materials · doi:10.1038/nmat3568 · Cited by 2,053 · see citing works

Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials

Willems, T., Rycroft, C. H., Kazi, M., Meza, J. C., & Harańczyk, M. (2011) · Microporous and Mesoporous Materials · doi:10.1016/j.micromeso.2011.08.020 · Cited by 1,935 · see citing works

Multiple Functional Groups of Varying Ratios in Metal-Organic Frameworks

Deng, H., Doonan, C. J., Furukawa, H., Ferreira, R. B., Towne, J., Knobler, C. B., Wang, B., & Yaghi, O. M. (2010) · Science · doi:10.1126/science.1181761 · Cited by 1,923 · see citing works

Machine-learning-assisted materials discovery using failed experiments

Raccuglia, P., Elbert, K. C., Adler, P. D. F., Falk, C., Wenny, M. B., Mollo, A., Zeller, M., Friedler, S. A., Schrier, J., & Norquist, A. J. (2016) · Nature · doi:10.1038/nature17439 · Cited by 1,727 · see citing works

Large-scale screening of hypothetical metal–organic frameworks

Wilmer, C. E., Leaf, M., Lee, C. Y., Farha, O. K., Hauser, B. G., Hupp, J. T., & Snurr, R. Q. (2012) · Nature Chemistry · doi:10.1038/nchem.1192 · Cited by 1,439 · see citing works

How Evolutionary Crystal Structure Prediction Works—and Why

Оганов, А. Р., Lyakhov, A. O., & Valle, M. (2011) · Accounts of Chemical Research · doi:10.1021/ar1001318 · Cited by 1,254 · see citing works

High and Selective CO 2 Uptake in a Cobalt Adeninate Metal−Organic Framework Exhibiting Pyrimidine- and Amino-Decorated Pores

An, J., Geib, S. J., & Rosi, N. L. (2009) · Journal of the American Chemical Society · doi:10.1021/ja909169x · Cited by 937 · see citing works

Direct Observation and Quantification of CO 2 Binding Within an Amine-Functionalized Nanoporous Solid

Vaidhyanathan, R., Iremonger, S. S., Shimizu, G. K. H., Boyd, P. G., Alavi, S., & Woo, T. K. (2010) · Science · doi:10.1126/science.1194237 · Cited by 929 · see citing works

Similarity-based virtual screening using 2D fingerprints

Willett, P. (2006) · Drug Discovery Today · doi:10.1016/j.drudis.2006.10.005 · Cited by 849 · see citing works

Anhydrous proton conduction at 150 °C in a crystalline metal–organic framework

Hurd, J. A., Vaidhyanathan, R., Thangadurai, V., Ratcliffe, C. I., Moudrakovski, I. L., & Shimizu, G. K. H. (2009) · Nature Chemistry · doi:10.1038/nchem.402 · Cited by 772 · see citing works

Porous Polymer Networks: Synthesis, Porosity, and Applications in Gas Storage/Separation

Lu, W., Yuan, D., Zhao, D., Schilling, C. I., Plietzsch, O., Müller, T., Bräse, S., Guenther, J., Blümel, J., Krishna, R., et al. (2010) · Chemistry of Materials · doi:10.1021/cm1021068 · Cited by 575 · see citing works

High thermal and chemical stability in pyrazolate-bridged metal–organic frameworks with exposed metal sites

Colombo, V., Galli, S., Choi, H. J., Han, G. G. D., Maspero, A., Palmisano, G., Masciocchi, N., & Long, J. R. (2011) · Chemical Science · doi:10.1039/c1sc00136a · Cited by 571 · see citing works

In silico screening of carbon-capture materials

Lin, L., Berger, A. H., Martin, R. L., Kim, J., Swisher, J. A., Jariwala, K., Rycroft, C. H., Bhown, A. S., Deem, M. W., Harańczyk, M., et al. (2012) · Nature Materials · doi:10.1038/nmat3336 · Cited by 564 · see citing works

Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional

Campañá, C., Mussard, B., & Woo, T. K. (2009) · Journal of Chemical Theory and Computation · doi:10.1021/ct9003405 · Cited by 353 · see citing works

Transferable Force Field for Carbon Dioxide Adsorption in Zeolites

Garcia-Sanchez, A., Ania, C. O., Parra, J. B., Dubbeldam, D., Vlugt, T. J. H., Krishna, R., & Calero, S. (2009) · The Journal of Physical Chemistry C · doi:10.1021/jp810871f · Cited by 240 · see citing works

Postsynthetic Modification: A Versatile Approach Toward Multifunctional Metal-Organic Frameworks

Garibay, S. J., Wang, Z., Tanabe, K. K., & Cohen, S. M. (2009) · Inorganic Chemistry · doi:10.1021/ic900796n · Cited by 235 · see citing works

Discovery and Optimization of Materials Using Evolutionary Approaches

Le, T. C., & Winkler, D. A. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00691 · Cited by 204 · see citing works

A single-ligand ultra-microporous MOF for precombustion CO 2 capture and hydrogen purification

Nandi, S., Luna, P. D., Daff, T. D., et al. (2015) · Science Advances · doi:10.1126/sciadv.1500421 · Cited by 182 · see citing works

<i>In silico</i> Design of Porous Polymer Networks: High-Throughput Screening for Methane Storage Materials

Martin, R. L., Simon, C. M., Smit, B., & Haranczyk, M. (2014) · Journal of the American Chemical Society · doi:10.1021/ja4123939 · Cited by 170 · see citing works

Competition and Cooperativity in Carbon Dioxide Sorption by Amine‐Functionalized Metal–Organic Frameworks

Vaidhyanathan, R., Iremonger, S. S., Shimizu, G. K. H., Boyd, P. G., Alavi, S., & Woo, T. K. (2011) · Angewandte Chemie International Edition · doi:10.1002/anie.201105109 · Cited by 135 · see citing works

Amine-Templated Assembly of Metal–Organic Frameworks with Attractive Topologies

Fang, Q., Zhu, G., Xue, M., et al. (2007) · Crystal Growth & Design · doi:10.1021/cg070604f · Cited by 122 · see citing works

Fast and Accurate Electrostatics in Metal Organic Frameworks with a Robust Charge Equilibration Parameterization for High-Throughput Virtual Screening of Gas Adsorption

Kadantsev, E. S., Boyd, P. G., Daff, T. D., & Woo, T. K. (2013) · The Journal of Physical Chemistry Letters · doi:10.1021/jz401479k · Cited by 110 · see citing works

Carbon dioxide capture with concentrated, aqueous piperazine

Freeman, S. A., Dugas, R. E., Wagener, D. V., Nguyen, T. H., & Rochelle, G. T. (2009) · Energy Procedia · doi:10.1016/j.egypro.2009.01.195 · Cited by 103 · see citing works

In Silico Discovery of High Deliverable Capacity Metal–Organic Frameworks

Bao, Y. W., Martin, R. L., Simon, C. M., Harańczyk, M., Smit, B., & Deem, M. W. (2014) · The Journal of Physical Chemistry C · doi:10.1021/jp5123486 · Cited by 68 · see citing works

In silico prediction of MOFs with high deliverable capacity or internal surface area

Bao, Y. W., Martin, R. L., Harańczyk, M., & Deem, M. W. (2015) · Physical Chemistry Chemical Physics · doi:10.1039/c5cp00002e · Cited by 48 · see citing works

New Architectures for Zirconium Polyphosphonates with a Tailor-Made Open-Framework Structure

Vivani, R., Costantino, F., Costantino, U., et al. (2006) · Inorganic Chemistry · doi:10.1021/ic052146a · Cited by 46 · see citing works

A predictive model for the entropies and heat capacities of zeolites

Vieillard, P. (2010) · European Journal of Mineralogy · doi:10.1127/0935-1221/2010/0022-2026 · Cited by 35 · see citing works

Tuning the interaction strength and the adsorption of CO2 in metal organic frameworks by functionalization of the organic linkers

Frysali, M. G., Klontzas, E., Tylianakis, E., et al. (2016) · Microporous and Mesoporous Materials · doi:10.1016/j.micromeso.2016.02.045 · Cited by 31 · see citing works

Leveraging large language models for predictive chemistry

Jablonka, K. M., Schwaller, P., Ortega-Guerrero, A., & Smit, B. (2024) · Nature Machine Intelligence · doi:10.1038/s42256-023-00788-1 · Cited by 378 · see citing works

Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning

Nandy, A., Duan, C., Taylor, M. G., Liu, F., Steeves, A. H., & Kulik, H. J. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00347 · Cited by 358 · see citing works

Computational Screening of Trillions of Metal–Organic Frameworks for High-Performance Methane Storage

Lee, S., Kim, B., Cho, H., Lee, H., Lee, S. Y., Cho, E. S., & Kim, J. (2021) · ACS Applied Materials &amp; Interfaces · doi:10.1021/acsami.1c02471 · Cited by 213 · see citing works

Machine Learning for the Discovery, Design, and Engineering of Materials.

Duan, C., Nandy, A., & Kulik, H. J. (2022) · Annual Review of Chemical and Biomolecular Engineering · doi:10.1146/annurev-chembioeng-092320-120230 · Cited by 69 · see citing works

Susquehanna Chorale Spring Concert "Roots and Wings"

Hawkins, D. (2017)

Preparation of corn stalk adsorbent and its adsorption performance for Pb2+ in aqueous solution

Li, C., Liu, X., Liang, J., et al. (2022) · CRC Press eBooks · doi:10.1201/9781003332664-35

[Adsorption properties of dye compounds on the sediments in Qinghe].

Liu, X., Liu, R., Tang, H., et al. (2002) · PubMed

Nanocrystalline NiAl-TiC Composites Sintered by the Pulse Plasma Method

Rosinski, M., & Michalski, A. (2006) · Diffusion and defect data, solid state data. Part B, Solid state phenomena/Solid state phenomena · doi:10.4028/3-908451-22-1.233 · Cited by 1 · see citing works

Porous SiC Ceramics with Multiple Pore Structure Fabricated via Gelcasting and Solid State Sintering

Wang, F., Gao, Z.-F., Jiaqiang, X., et al. (2016) · Journal of Inorganic Materials · doi:10.15541/jim20150390