Numbering is chronological. Each number links to an abstract of the publication.

511. Vitillo, J. G.; Lu, C. C.; Cramer, C. J.; Bhan, A.; Gagliardi, L. "Influence of first and second coordination environment on structural Fe(II) sites in MIL-101 for C-H bond activation in methane" ACS Catal. 2021, 11, 579 (doi:10.1021/acscatal.0c03906). (abstract)

512. Ray, D.; Goswami, S.; Duan, J.; Hupp, J. T.; Cramer, C. J.; Gagliardi, L. "Tuning the Conductivity of Hexa-Zirconium(IV) Metal-Organic Framework by Encapsulating Heterofullerenes" Chem. Mater. 2021, 33, 1182 (doi:10.1021/acs.chemmater.0c03855). (abstract)

513. Pandharkar, R.; Hermes, M. R.; Cramer, C. J.; Truhlar, D. G.; Gagliardi, L. "Localized active space pair-density functional theory" J. Chem. Theor. Comput. 2021, 17, 2843 (doi:10.1021/acs.jctc.1c00067). (abstract)

514. Gagliardi, L.; Cramer, C. J. "Modeling Metal-Organic Frameworks and Other Functional Materials with Electronic Structure Theory" in COMPUTATIONAL MODELING: From Chemistry to Materials to Biology: Proceedings of the 25th Solvay Conference on Chemistry, Wüthrich, K., Weckhuysen, B.; Rongy, L., De Wit, A., Eds., World Scientific, Singapore, 2021; pp. 87-90. (abstract)

515. Epifanovsky, E., Gilbert, A. T. B., Feng, X., Lee, J., Mao, Y., Mardirossian, N., Pokhilko, P., White, A. F., Coons, M. P., Dempwolff, A. L., Gan, Z., Hait, D., Horn, P. R., Jacobson, L. D., Kaliman, I., Kussmann, J., Lange, A. W., Lao, K. U., Levine, D. S., Liu, J., McKenzie, S. C., Morrison, A. F., Nanda, K. D., Plasser, F., Rehn, D. R., Vidal, M. L., You, Z.-Q., Zhu, Y., Alam, B., Albrecht, B. J., Aldossary, A., Alguire, E., Andersen, J. H., Athavale, V., Barton, D., Begam, K., Behn, A., Bellonzi, N., Bernard, Y. A., Berquist, E. J., Burton, H. G. A., Carreras, A., Carter-Fenk, K., Chakraborty, R., Chien, A. D., Closser, K. D., Cofer-Shabica, V., Dasgupta, S., Wergifosse, M. d., Deng, J., Diedenhofen, M., Do, H., Ehlert, S., Fang, P.-T., Fatehi, S., Feng, Q., Friedhoff, T., Gayvert, J., Ge, Q., Gidofalvi, G., Goldey, M., Gomes, J., González-Espinoza, C. E., Gulania, S., Gunina, A. O., Hanson-Heine, M. W. D., Harbach, P. H. P., Hauser, A., Herbst, M. F., Vera, M. H., Hodecker, M., Holden, Z. C., Houck, S., Huang, X., Hui, K., Huynh, B. C., Ivanov, M., Jász,A., Ji, H., Jiang, H., Kaduk, B., Kähler, S., Khistyaev, K., Kim, J., Kis, G., Klunzinger, P., Koczor-Benda, Z., Koh, J. H., Kosenkov, D., Koulias, L., Kowalczyk, T., Krauter, C. M., Kue, K., Kunitsa, A., Kus, T., Ladjánszki, I., Landau, A., Lawler, K. V., Lefrancois, D., Lehtola, S., Li, R. R., Li, Y.-P., Liang, J., Liebenthal, M., Lin, H.-H., Lin, Y.-S., Liu, F., Liu, K.-Y., Loipersberger, M., Luenser, A., Manjanath, A., Manohar, P., Mansoor, E., Manzer, S. F., Mao, S.-P., Marenich, A. V., Markovich, T., Mason, S., Maurer, S. A., McLaughlin, P. F., Menger, M. F. S. J., Mewes, J.-M., Mewes, S. A., Morgante, P., Mullinax, J. W., Oosterbaan, K. J., Paran, G., Paul, A. C., Paul, S. K., Pavosevic, F., Pei, Z., Prager, S., Proynov, E. I., Rák,A., Ramos-Cordoba, E., Rana, B., Rask, A. E., Rettig, A., Richard, R. M., Rob, F., Rossomme, E., Scheele, T., Scheurer, M., Schneider, M., Sergueev, N., Sharada, S. M., Skomorowski, W., Small, D. W., Stein, C. J., Su, Y.-C., Sundstrom, E. J., Tao, Z., Thirman, J., Tornai, G. J., Tsuchimochi, T., Tubman, N. M., Veccham, S. P., Vydrov, O., Wenzel, J., Witte, J., Yamada, A., Yao, K., Yeganeh, S., Yost, S. R., Zech, A., Zhang, I. Y., Zhang, X., Zhang, Y., Zuev, D., Aspuru-Guzik, A., Bell, A. T., Besley, N. A., Bravaya, K. B., Brooks, B. R., Casanova, D., Chai, J.-D., Coriani, S., Cramer, C. J., Cserey, G., DePrince III, A. E., DiStasio Jr., R. A., Dreuw, A., Dunietz, B. D., Furlani, T. R., Goddard III, W. A., Hammes-Schiffer, S., Head-Gordon, T., Hehre, W. J., Hsu, C.-P., Jagau, T.-C., Jung, Y., Klamt, A., Kong, J., Lambrecht, D. S., Liang, W., Mayhall, N. J., McCurdy, C. W., Neaton, J. B., Ochsenfeld, C., Parkhill, J. A., Peverati, R., Rassolov, V. A., Shao, Y., Slipchenko, L. V., Stauch, T., Steele, R. P., Subotnik, J. E., Thom, A. J. W., Tkatchenko, A., Truhlar, D. G., Van Voorhis, T., Wesolowski, T. A., Whaley, K. B., Woodcock III, H. L., Zimmerman, P. M., Faraji, S., Gill, P. M. W., Head-Gordon, M., Herbert, J. M. and Krylov, A. I. "Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package" J. Chem. Phys. 2021, 155, 084801 (doi:10.1063/5.0055522). (abstract)

516. Platero-Prats, A. E.; Mavrandonakis, A.; Liu, J.; Chen, Z.; Li, Z.; Yakovenko, A. A.; Gallington, L. C.; Hupp, J. T.; Farha, O. K.; Cramer, C. J.; Chapman, K. W. "The Molecular Path Approaching the Active Site in Catalytic Metal-Organic Frameworks" J. Am. Chem. Soc. 2021, 143, 20090 (doi:10.1021/jacs.1c11213). (abstract)

517. Reddi, Y.; Cramer, C. J. "Mechanism and Design Principles for Controlling Stereoselectivity in the Copolymerization of CO₂/Cyclohexene Oxide by Indium(III) Phosphasalen Catalysts" ACS Catal. 2021, 11, 15244 (doi:10.1021/acscatal.1c04619). (abstract)