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

400. Yang, D.; Odoh, S. O.; Borycz, J.; Wang, T. C.; Farha, O. K.; Hupp, J. T.; Cramer, C. J.; Gagliardi, L.; Gates, B. C. "Tuning Zr₆ MOF Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts" ACS Catal. 2016, 6, 235 (doi:10.1021/acscatal.5b02243). (abstract)

401. Dhar, D.; Yee, G. M.; Spaeth, A. D.; Boyce, D. W.; Zhang, H.; Dereli, B.; Cramer, C. J.; Tolman, W. B. "Perturbing the Copper(III)-Hydroxide Unit Through Ligand Structural Variation" J. Am. Chem. Soc. 2016, 138, 356 (doi:10.1021/jacs.5b10985). (abstract)

402. Fischer, S. A.; Ueltschi, T. W.; El-Khoury, P. Z.; Mifflin, A. L.; Hess, W. P.; Wang, H.-F.; Cramer, C. J.; Govind, N. "Infrared and Raman Spectroscopy from ab initio Molecular Dynamics and Static Normal Mode Analysis: The C-H Region of DMSO as a Case Study" J. Phys. Chem. B 2016, 120, 1429 (doi:10.1021/acs.jpcb.5b03323). (abstract)

403. Marlier, E. E.; Macaranas, J. A.; Marell, D. J.; Dunbar, C.; Johnson, M. A.; DePorre, Y.; Miranda, M. O.; Neisen, B. D.; Cramer, C. J.; Hillmyer, M. A.; Tolman, W. B. "Mechanistic Studies of ε-Caprolactone Polymerization by (salen)AlOR Complexes and a Predictive Model for Cyclic Ester Polymerizations" ACS Catal. 2016, 6, 1215 (doi:10.1021/acscatal.5b02607). (abstract)

404. Li, Z.; Schweitzer, N. M.; League, A. B.; Bernales, V.; Peters, A. W.; Getsoian, A.; Wang, T. C.; Miller, J. T.; Vjunov, A.; Fulton, J. L.; Lercher, J. A.; Cramer, C. J.; Gagliardi, L.; Hupp, J. T.; Farha, O. K. "A Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework" J. Am. Chem. Soc. 2016, 138, 1977 (doi:10.1021/jacs.5b12515). (abstract)

405. Platero-Prats, A. E.; Mavrandonakis, A.; Gallington, L. C.; Liu, Y.; Hupp, J. T.; Farha, O.; Cramer, C. J.; Chapman, K. W. "Structural transitions of the metal-oxide nodes within metal-organic frameworks: On the local structures of NU-1000 and UiO-66" J. Am. Chem. Soc. 2016, 138, 4178 (doi:10.1021/jacs.6b00069). (abstract)

406. Roeser, S.; Bozoglian, F.; Richmond, C. J.; League, A. B.; Ertem, M. Z.; Francàs, L.; Miró, P.; Benet-Buchholz, J.; Cramer, C. J.; Llobet, A. "Water Oxidation Catalysis with Ligand Substituted Ru-bpp-type Complexes" Catal. Sci. Tech. 2016, 6, 5088 (doi:10.1039/c6cy00197a). (abstract)

407. Fischer, S. A.; Cramer, C. J.; Govind, N. "Excited State Absorption from Real-Time Time-Dependent Density Functional Theory: Optical Limiting in Zinc Phthalocyanine" J. Phys. Chem. Lett. 2016, 7, 1387 (doi:10.1021/acs.jpclett.6b00282). (abstract)

408. Taherinia, D.; Smith, C. E.; Ghosh, S.; Odoh, S.; Balhorn, L.; Gagliardi, L.; Cramer, C. J.; Frisbie, C. D. "Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally-Assisted Polaron Tunneling" ACS Nano 2016, 10, 4372 (doi:10.1021/acsnano.5b08126). (abstract)

409. Ortuño, M. A.; Dereli, B.; Cramer, C. J. "Mechanism of Pd-Catalyzed Decarbonylation of Biomass-Derived Hydrocinnamic Acid to Styrene Following Activation as an Anhydride" Inorg. Chem. 2016, 55, 4124 (doi:10.1021/acs.inorgchem.5b02664). (abstract)

410. Isley, W. C., III; Urick, A.; Pomerantz, W. C. K.; Cramer, C. J. "Prediction of ¹⁹F NMR Chemical Shifts in Labeled Proteins" Mol. Pharmaceutics 2016, 13, 2376 (doi:10.1021/acs.molpharmaceut.6b00137). (abstract)

411. Chiu, H.-C.; Pearce, A. J.; Dunn, P. L.; Cramer, C. J.; Tonks, I. A. "β-oxo-δ-diimine Ni Complexes: A Comparison of Tautomeric Active Species in Ethylene Polymerization Catalysis" Organometallics 2016, 35, 2076 (doi:10.1021/acs.organomet.6b00256). (abstract)

412. John, A.; Miranda, M. O.; Ding, K.; Dereli, B.; Ortuño, M. A.; LaPointe, A. M.; Coates, G. W.; Cramer, C. J.; Tolman, W. B. "Earth-Abundant Metal Catalysts for the Dehydrodecarbonylation of Carboxylic Acids to Olefins" Organometallics 2016, 35, 2391 (doi:10.1021/acs.organomet.6b00415). (abstract)

413. Lownsbury, J. M.; Santos-López, I. A.; Zhang, W.; Campbell, C. T.; Yu, H. S.; Liu, W.-G.; Cramer, C. J.; Truhlar, D. G.; Wang, T.; Hupp, J. T.; Farha, O. K. "Calcium Vapor Adsorption on the Metal-Organic Framework NU-1000: Structure and Energetics" J. Phys. Chem. C 2016, 120, 16850 (doi:10.1021/acs.jpcc.6b05707). (abstract)

414. Klein, J. E. M. N.; Dereli, B.; Que, L., Jr. ; Cramer, C. J. "Why Metal-Oxos React with Dihydroanthracene and Cyclohexadiene at Comparable Rates, Despite Having Different C–H Bond Strengths. A Computational Study" Chem. Commun. 2016, 52, 10509 (doi:10.1039/c6cc05395e). (abstract)

415. Chen, T.; Lei, X.; Demir, H.; Cramer, C. J.; Gagliardi, L.; Guy, S. J. "MOF: Creating an Educational Game on Nanotechnology Through Simulation-driven Optimization" Proceedings of the 9th International Conference on Motion in Games, ACM: New York, 2016, 39 (doi:10.1145/2994258.2994267). (abstract)

416. Bernales, V.; League, A. B.; Li, Z.; Schweitzer, N. M.; Peters, A. W.; Carlson, R. K.; Hupp, J. T.; Cramer, C. J.; Farha, O. K.; Gagliardi, L. "Computationally-Guided Discovery of Catalytic Cobalt-Decorated Metal-Organic Framework for Ethylene Dimerization" J. Phys. Chem. C 2016, 120, 23576 (doi:10.1021/acs.jpcc.6b07362). (abstract)

417. Kim, I. S.; Farha, O. K.; Hupp, J. T.; Gagliardi, L.; Chapman, K. W.; Cramer, C. J.; Martinson, A. B. F. "A Precise and Scalable Post-Modification of Mesoporous Metal-Organic Framework NU-1000 via Atomic Layer Deposition" ECS Trans. 2016, 75, 93 (doi:10.1149/07506.0093ecst). (abstract)

418. Ortuño, M. A.; Bernales, V.; Gagliardi, L.; Cramer, C. J. "Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation" J. Phys. Chem. C 2016, 120, 24697 (doi:10.1021/acs.jpcc.6b06381). (abstract)

419. Raya-Barón, Á.; Ortuño, M. A.; Oña-Burgos, P.; Rodríguez-Diéguez, A.; Langer, R.; Cramer, C. J.; Kuzu, I.; Fernández, I. "Efficient Hydrosilylation of Acetophenone with a New Anthraquinonic Amide-based Iron Precatalyst" Organometallics 2016, 35, 4083 (doi:10.1021/acs.organomet.6b00765) (abstract)

420. Noh, H.; Cui, Y.; Peters, A. W.; Pahls, D.; Ortuño, M. A.; Vermeulen, N. A.; Cramer, C. J.; Gagliardi, L.; Hupp, J. T.; Farha, O. K. "An Exceptionally Stable Metal–Organic Framework Supported–Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation" J. Am. Chem. Soc. 2016, 138, 14720 (doi:10.1021/jacs.6b08898). (abstract)

421. Yang, D.; Bernales, V.; Islamoglu, T.; Farha, O. K.; Hupp, J. T.; Cramer, C. J.; Gagliardi, L.; Gates, B. C. "Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-oxide-like Zr₆ nodes of UiO-66 and NU-1000" J. Am. Chem. Soc. 2016, 138, 15189 (doi:10.1021/jacs.6b08273). (abstract)

422. Gimbert-Suriñach, C.; Moonshiram, D.; Francàs, L.; Planas, N.; Bernales, V.; Bozoglian, F.; Guda, A.; Mognon, L.; López, I.; Asmaul Hoque, M.; Gagliardi, L.; Cramer, C. J.; Llobet, A. "Structural and Spectroscopic Characterization of Reaction Intermediates Involved in a Dinuclear Co-Hbpp Water Oxidation Catalyst" J. Am. Chem. Soc. 2016, 138, 15291 (doi:10.1021/jacs.6b08532). (abstract)

423. Li, Z.; Peters, A. W.; Bernales, V.; Ortuño, M. A.; Schweitzer, N. M.; DeStefano, M. R.; Gallington, L. C.; Platero-Prats, A. E.; Chapman, K. W.; Cramer, C. J.; Gagliardi, L.; Hupp, J. T.; Farha, O. K. "Metal–Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature" ACS Cent. Sci. 2017, 3, 31 (doi:10.1021/acscentsci.6b00290). (abstract)

424. Cramer, C. J.; Johnson, J. L.; Kamel, A. "Prediction of Mass Spectral Response Factors from Predicted Chemometric Data for Druglike Molecules" J. Am. Soc. Mass Spectrom. 2017, 28, 285 (doi:10.1007/s13361-016-1536-4). (abstract)

425. Zhou, A.; Prakash, J.; Rohde, G. T.; Klein, J. E. M. N.; Kleespies, S. T.; Draksharapu, A.; Fan, R.; Guo, Y.; Cramer, C. J.; Que, L., Jr. "The Two Faces of Tetramethylcyclam in Iron Chemistry: Distinct Fe–O–M Complexes Derived from [Fe^IV(O_anti/syn)(TMC)]²⁺ Isomers" Inorg. Chem. 2017, 56, 518 (doi:10.1021/acs.inorgchem.6b02417). (abstract)

426. Stasiw, D. E.; Mandal, M.; Neisen, B. D.; Mitchell, L. M.; Cramer, C. J.; Tolman, W. B. "Why So Slow? Mechanistic Insights from Studies of a Poor Catalyst for Polymerization of ε-Caprolactone" Inorg. Chem. 2017, 56, 725 (doi:10.1021/acs.inorgchem.6b02849). (abstract)

427. Qu, S.; Cramer, C. J. "Mechanistic Study of Cp*Co^III/Rh^III-Catalyzed Directed C-H Functionalization with Diazo Compounds" J. Org. Chem. 2017, 82, 1195 (doi:10.1021/acs.joc.6b02962). (abstract)

428. Ogden, W. A.; Ghosh, S.; Bruzek, M. J.; McGarry, K. A.; Balhorn, L.; Young, V., Jr.; Purvis, L. J.; Wegwerth, S. E.; Zhang, Z.; Serratore, N. A.; Cramer, C. J.; Gagliardi, L.; Douglas, C. J. "Partial Fluorination as a Strategy for Crystal Engineering of Rubrene Derivatives" Cryst. Growth Des. 2017, 17, 643 (doi:10.1021/acs.cgd.6b01497). (abstract)

429. Rimoldi, M.; Bernales, V.; Borycz, J.; Vjunov, A.; Gallington, L. C.; Platero-Prats, A. E.; Kim, I. S.; Fulton, J. L.; Martinson, A. B. F.; Lercher, J. A.; Chapman, K. W.; Cramer, C. J.; Gagliardi, L.; Hupp, J. T.; Farha, O. K. "Atomic Layer Deposition in a Metal-Organic Framework: Synthesis, Characterization, and Performance of a Solid Acid" Chem. Mater. 2017, 29, 1058 (doi:10.1021/acs.chemmater.6b03880). (abstract)

430. Ghosh, S.; Cramer, C. J.; Truhlar, D. G.; Gagliardi, L. "Generalized Active Space Pair Density Functional Theory: An Efficient Method to Study Large, Strongly Correlated, Conjugated Systems" Chem. Sci. 2017, 8, 2741 (doi:10.1039/c6sc05036k). (abstract)

431. Spivak, M.; Vogiatzis, K. D.; Cramer, C. J.; de Graaf, C.; Gagliardi, L. "Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium" J. Phys. Chem. A 2017, 121, 1726 (doi:10.1021/acs.jpca.6b10933). (abstract)

432. Yang, D.; Momeni, M. R.; Demir, H.; Pahls, D. R.; Rimoldi, M.; Wang, T. C.; Farha, O. K.; Hupp, J. T.; Cramer, C. J.; Gates, B. C.; Gagliardi, L. "Tuning the Properties of Metal Organic Framework Nodes as Supports of Single-Site Catalysts" Faraday Discuss. 2017, 201, 201 (doi:10.1039/c7fd00031f). (abstract)

433. Avila, J. R.; Li, Z.; Peters, A. W.; Ortuño, M. A.; Cramer, C. J.; Hupp, J. T.; Farha, O. K. "Atomic Layer Deposition of Cu(I) Oxide Films Using Cu(II) bis(dimethylamino-2-propoxide) and Water" Dalton Trans. 2017, 46, 5790 (doi:10.1039/c6dt02572b). (abstract)

434. Verma, P.; Varga, Z.; Klein, J. E. M. N.; Cramer, C. J.; Que, L., Jr.; Truhlar, D. G. "Assessment of Electronic Structure Methods for the Determination of Ground Spin States of Fe(II), Fe(III), and Fe(IV) Complexes" Phys. Chem. Chem. Phys. 2017, 19, 13049 (doi:10.1039/c7cp01263b). (abstract)

435. Bernales, V.; Yang, D.; Yu, J.; Gümüşlü, G.; Cramer, C. J.; Gates, B. C.; Gagliardi, L. "Molecular Rhodium Complexes Supported on the Metal-Oxide-Like Nodes of Metal Organic Frameworks and on Zeolite HY: Catalysts for Ethylene Hydrogenation and Dimerization" ACS Appl. Mater. Interfaces 2017, 9, 33511 (doi:10.1021/acsami.7b03858). (abstract)

436. Goswami, S.; Miller, C. E.; Logsdon, J. L.; Buru, C. T.; Wu, Y.-L.; Bowman, D. N.; Islamoglu, T.; Asiri, A.; Cramer, C. J.; Wasielewski, M. R.; Hupp, J. T.; Farha, O. K. "Atomistic Approach towards Selective Photocatalytic Oxidation of a Mustard-Gas Simulant: A Case Study with Heavy-Chalcogen-Containing PCN-57 Analogues" ACS Appl. Mater. Interfaces 2017, 9, 19535 (doi:10.1021/acsami.7b07055). (abstract)

437. Ikuno, T.; Zheng, J.; Vjunov, A.; Sanchez-Sanchez, M.; Ortuño, M. A.; Pahls, D. R.; Fulton, J. L.; Camaioni, D. M.; Li, Z.; Ray, D.; Mehdi, B. L.; Browning, N. D.; Farha, O. K.; Hupp, J. T.; Cramer, C. J.; Gagliardi, L.; Lercher, J. A. "Methane Oxidation to Methanol Catalyzed by Cu-oxo Clusters Stabilized in NU-1000 Metal-organic Framework" J. Am. Chem. Soc. 2017, 139, 10294 (doi:10.1021/jacs.7b02936). (abstract)

438. Pahls, D. R.; Ortuño, M. A.; Winegar, P. H.; Cramer, C. J.; Gagliardi, L. "Computational screening of bimetal-functionalized Zr₆O₈ MOF nodes for methane C–H bond activation" Inorg. Chem. 2017, 56, 8739 (doi:10.1021/acs.inorgchem.7b01334). (abstract)

439. Platero-Prats, A. E.; League, A. B.; Bernales, V.; Ye, J.; Gallington, L. C.; Vjunov, A.; Schweitzer, N. M.; Li, Z.; Zheng, J.; Mehdi, B. L.; Stevens, A. J.; Dohnalkova, A.; Balasubramanian, M.; Farha, O. K.; Hupp, J. T.; Browning, N. D.; Fulton, J. L.; Camaioni, D. M.; Lercher, J. A.; Truhlar, D. G.; Gagliardi, L.; Cramer, C. J.; Chapman, K. W. "Bridging Zirconia Nodes within a Metal-Organic Framework via Catalytic Ni-hydroxo Clusters to Form Hetero-Bimetallic Nanowires" J. Am. Chem. Soc. 2017, 139, 10410 (doi:10.1021/jacs.7b04997). (abstract)

440. Ortuño, M. A.; Cramer, C. J. "Multireference Electronic Structures of Fe-Pyridine(diimine) Complexes over Multiple Oxidation States" J. Phys. Chem. A 2017, 121, 5932 (doi:10.1021/acs.jpca.7b06032). (abstract)

441. John, A.; Dereli, B.; Ortuño, M. A.; Johnson, H. E.; Hillmyer, M. A.; Cramer, C. J.; Tolman, W. B. "Selective Decarbonylation of Fatty Acid Esters to Linear α-Olefins" Organometallics 2017, 36, 2956 (doi:10.1021/acs.organomet.7b00411). (abstract)

442. Ono, T.; Qu, S.; Gimbert-Suriñach, C.; Johnson, M. A.; Marell, D. J.; Benet-Buchholz, J.; Cramer, C. J.; Llobet, A. "Hydrogenative Carbon Dioxide Reduction Catalyzed by Mononuclear Ruthenium Polypyridyl Complexes: Discerning between Electronic and Steric Effects" ACS Catal. 2017, 7, 5932 (doi:10.1021/acscatal.7b00603). (abstract)

443. Ye, J.; Gagliardi, L.; Cramer, C. J.; Truhlar, D. G. "Single Ni Atoms and Ni₄ Clusters Have Similar Catalytic Activity for Ethylene Dimerization" J. Catal. 2017, 354C, 278 (doi:10.1016/j.jcat.2017.08.011). (abstract)

444. Ghosh, S.; Andersen, A.; Gagliardi, L.; Cramer, C. J.; Govind, N. "Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians" J. Chem. Theor. Comput. 2017, 13, 4410 (doi:10.1021/acs.jctc.7b00618). (abstract)

445. Ching, W.-M.; Zhou, A.; Klein, J. E. M. N.; Fan, R.; Knizia, G.; Cramer, C. J.; Guo, Y.; Que, L., Jr. "Characterization of the Fleeting Hydroxoiron(III) Complex of the Pentadentate TMC-py Ligand" Inorg. Chem. 2017, 56, 11129 (doi:10.1021/acs.inorgchem.7b01459). (abstract)

446. Delle Chiaie, K. R.; Biernesser, A. B.; Ortuño, M. A.; Dereli, B.; Iovan, D. A.; Wilding, M. J. T.; Li, B.; Cramer, C. J.; Byers, J. A. "The Role of Ligand Redox Non-Innocence in Ring-Opening Polymerization Reactions Catalysed by Bis(imino)pyridine Iron Alkoxide Complexes" Dalton Trans. 2017, 46, 12971 (doi:10.1039/c7dt03067c). (abstract)

447. Fieser, M. E.; Sanford, M. J.; Mitchell, L. A.; Dunbar, C. R.; Mandal, M.; Van Zee, N. J.; Urness, D. M.; Cramer, C. J.; Coates, G. W.; Tolman, W. B. "Mechanistic Insights into the Alternating Copolymerization of Epoxides and Cyclic Anhydrides Using a (Salph)AlCl and Iminium Salt Catalytic System" J. Am. Chem. Soc. 2017, 139, 15222 (doi:10.1021/jacs.7b09079). (abstract)

448. Bowman, D. N.; Asher, J. C.; Fischer, S. A.; Cramer, C. J.; Govind, N. "Excited-State Absorption in Tetrapyridyl Porphyrins: Comparing Real-Time and Quadratic-Response Time-Dependent Density Functional Theory" Phys. Chem. Chem. Phys. 2017, 19, 27452 (doi:10.1039/c7cp04567k). (abstract)

449. Stasiw, D. E.; Luke, A. M.; Rosen, T.; League, A. B.; Mandal, M.; Neisen, B. D.; Cramer, C. J.; Kol, M.; Tolman, W. B. "Mechanism of the Polymerization of rac-Lactide by Fast Zinc Alkoxide Catalysts" Inorg. Chem. 2017, 56, 14366 (doi:10.1021/acs.inorgchem.7b02544). (abstract)

450. Kim, I. S.; Li, Z.; Zheng, J.; Platero-Prats, A.; Mavrandonakis, A.; Pellizzeri, S.; Ferrandon, M.; Vjunov, A.; Gallington, L. C.; Webber, T.; Vermeulen, N. A.; Penn, R. L.; Getman, R. B.; Cramer, C. J.; Chapman, K. W.; Camaioni, D. M.; Fulton, J. L.; Lercher, J. A.; Farha, O. K.; Hupp, J. T.; Martinson, A. B. F. "Sinter-resistant Platinum Catalyst Supported by Metal-Organic Framework" Angew. Chem. Int. Ed. 2018, 57, 909 (doi:10.1002/anie.201708092). (abstract)

451. Bernales, V.; Ortuño, M. A.; Truhlar, D. G.; Cramer, C. J.; Gagliardi, L. "Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis" ACS Cent. Sci. 2018, 4, 5 (doi:10.1021/acscentsci.7b00500). (abstract)

452. Klein, J. E. M. N.; Draksharapu, A.; Shokri, A.; Cramer, C. J.; Que, L., Jr. "On the Lewis Acidity of the Oxoiron(IV) Unit in a Tetramethylcyclam Complex" Chem. Eur. J. 2018, 24, 5373 (doi:10.1002/chem.201704977). (abstract)

453. Ye, J.; Gagliardi, L.; Cramer, C. J.; Truhlar, D. G. "Computational Screening of MOF Supported Transition Metal Catalysts for Activity and Selectivity in Ethylene Dimerization" J. Catal. 2018, 360, 160 (doi:10.1016/j.jcat.2017.12.007). (abstract)

454. Dereli, B.; Ortuño, M. A.; Cramer, C. J. "Accurate Ionization Energies for Mononuclear Copper Complexes Remain A Challenge for Density Functional Theory" ChemPhysChem 2018, 19, 959 (doi:10.1002/cphc.201701334). (abstract)

455. Islamoglu, T.; Ortuño, M. A.; Proussaloglou, E.; Howarth, A. J.; Vermeulen, N. A.; Atilgan, A.; Cramer, C. J.; Farha, O. K. "Presence vs. proximity: the role of pendant amines in the catalytic hydrolysis of a nerve agent simulant" Angew. Chem. Int. Ed. 2018, 57, 1949 (doi:10.1002/anie.201712645). (abstract)

456. Ortuño, M. A.; Dereli, B.; Delle Chiaie, K. R.; Biernesser, A. B. ; Byers, J. A.; Cramer, C. J. "Computational Insight into the Role of Alkoxide Initiator and Oxidation State in Ring Opening Polymerization of ε-Caprolactone Catalyzed by Bis(imino)pyridine Iron Complexes" Inorg. Chem. 2018, 57, 2064 (doi:10.1021/acs.inorgchem.7b02964). (abstract)

457. Purvis, L. J.; Gu, X.; Ghosh, S.; Zhang, Z.; Cramer, C. J.; Douglas, C. J. "Synthesis and Characterization of Electron Deficient Asymmetrically Substituted Diarylindenotetracenes" J. Org. Chem. 2018, 83, 1828 (doi:10.1021/acs.joc.7b02756). (abstract)

458. Yang, D.; Ortuño, M. A.; Bernales, V.; Cramer, C. J.; Gagliardi, L.; Gates, B. C. "Structure and dynamics of Zr₆O₈ metal–organic framework node surfaces probed with ethanol dehydration as a catalytic test reaction" J. Am. Chem. Soc. 2018, 140, 3751 (doi:10.1021/jacs.7b13330). (abstract)

459. Macaranas, J. A.; Luke, A. M.; Mandal, M.; Neisen, B. D.; Marell, D. J.; Cramer, C. J.; Tolman, W. B. "Sterically induced ligand framework distortion effects on catalytic cyclic ester polymerizations" Inorg. Chem. 2018, 57, 3451 (doi:10.1021/acs.inorgchem.8b00250). (abstract)

460. Simons, M. C.; Ortuño, M. A.; Bernales, V.; Gaggioli, C. A.; Cramer, C. J.; Bhan, A.; Gagliardi, L. "C-H Bond activation on bimetallic two-atom Co-M oxide clusters deposited on Zr-based MOF nodes: Effects of doping at the molecular level" ACS Catal. 2018, 8, 2864 (doi:10.1021/acscatal.8b00012). (abstract)

461. Goswami, S.; Ray, D.; Otake, K.-i.; Kung, C.-W.; Garibay, S. J.; Islamoglu, T.; Cui, Y.; Cramer, C. J.; Farha, O. K.; Hupp, J. T. "A Porous, Electrically Conductive Hexa-Zirconium(IV) Metal-Organic Framework" Chem. Sci. 2018, 9, 4477 (doi:10.1039/c8sc00961a). (abstract)

462. Ye, J.; Cammarota, R. C.; Xie, J.; Vollmer, M. V.; Truhlar, D. G.; Cramer, C. J.; Lu, C. C.; Gagliardi, L. "Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO₂ Hydrogenation" ACS Catal. 2018, 8, 4955 (doi:10.1021/acscatal.8b00803). (abstract)

463. Momeni, M. R.; Cramer, C. J. "Dual Role of Water in Heterogeneous Catalytic Hydrolysis of Sarin by Zirconium-based Metal-organic Frameworks" ACS Appl. Mater. Interfaces 2018, 10, 18435 (doi:10.1021/acsami.8b03544). (abstract)

464. Packard, M. H.; Ott, A. A.; Ortuño, M. A.; Johnson, A.; Suding, V. P.; Cramer, C. J.; Topczewski, J. J. "Evidence for a Sigmatropic and an Ionic Pathway in the Winstein Rearrangement" J. Org. Chem. 2018, 83, 8214 (doi:10.1021/acs.joc.8b00961). (abstract)

465. Momeni, M. R.; Cramer, C. J. "Structural Characterization of Pristine and Defective [Zr₁₂(μ₃-O)₈(μ₃-OH)₈(μ₂-OH)₆]¹⁸⁺ Double-Node Metal-organic Framework and Predicted Applications for Single-Site Catalytic Hydrolysis of Sarin" Chem. Mater. 2018, 30, 4432 (doi:10.1021/acs.chemmater.8b01913) (abstract)

466. Ghosh, S.; Verma, P.; Cramer, C. J.; Gagliardi, L.; Truhlar, D. G. "Combining Wave Function Methods with Density Functional Theory for Excited States" Chem. Rev. 2018, 118, 7249 (doi:10.1021/acs.chemrev.8b00193) (abstract)

467. Dereli, B.; Momeni, M. R.; Cramer, C. J. "Density Functional Modeling of Ligand Effects on Electronic Structure and C-H Bond Activation Activity of Copper(III)-Hydroxide Compounds" Inorg. Chem. 2018, 57, 9807 (doi:10.1021/acs.inorgchem.8b01530). (abstract)

468. Liu, J.; Ye, J.; Li, Z.; Otake, K.; Liao, Y.; Peters, A. W.; Noh, H.; Truhlar, D. G.; Gagliardi, L.; Cramer, C. J.; Farha, O. K.; Hupp, J. T. "Beyond the Active Site: Tuning the Activity and Selectivity of a Metal-Organic Framework-Supported Ni Catalyst for Ethylene Dimerization" J. Am. Chem. Soc. 2018, 140, 11174 (doi:10.1021/jacs.8b06006). (abstract)

469. Engelage, E.; Schulz, N.; Heinen, F.; Huber, S. M.; Truhlar, D. G.; Cramer, C. J. "Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen-bonding Interactions in Solution" Chem. Eur. J. 2018, 24, 15983 (doi:10.1002/chem.201803652). (abstract)

470. Islamoglu, T.; Ray, D.; Li, P.; Majewski, M. B.; Akpinar, I.; Zhang, X.; Cramer, C. J.; Gagliardi, L.; Farha, O. K. "From Transition Metals to Lanthanides to Actinides: Metal-mediated Tuning of Electronic Properties of Isostructural Metal-Organic Frameworks" Inorg. Chem. 2018, 57, 13246 (doi:10.1021/acs.inorgchem.8b01748). (abstract)

471. Ye, J.; Cramer, C. J.; Truhlar, D. G. "Organic Linker Effect on the Growth and Diffusion of Cu Clusters in a Metal-Organic Framework" J. Phys. Chem. C 2018, 122, 26987 (doi:10.1021/acs.jpcc.8b09178). (abstract)

472. Prakash, J.; Sheng, Y.; Draksharapu, A.; Klein, J. E. M. N.; Cramer, C. J.; Que, L., Jr. "Facile Conversion of syn-[Fe^IV(O)(TMC)]²⁺ to its anti Isomer via Meunier's Oxo-Hydroxo Tautomerism Mechanism" Angew. Chem. Int. Ed. 2019, 58, 1995 (doi:10.1002/anie.201811454). (abstract)

473. Vitillo, J. G.; Bhan, A.; Cramer, C. J.; Lu, C. C.; Gagliardi, L. "Structural single Fe(II) sites in MIL-type metal organic frameworks for oxidation of methane to methanol and ethane to ethanol" ACS Catal. 2019, 9, 2870 (doi:10.1021/acscatal.8b04813). (abstract)

474. Mandal, M.; Luke, A. M.; Dereli, B.; Elwell, C. E.; Reineke, T. M.; Tolman, W. B.; Cramer, C. J. "Computational Prediction and Experimental Verification of ε-Caprolactone Ring-Opening Polymerization Activity by An Aluminum Complex of an Indolide/Schiff-base Ligand" ACS Catal. 2019, 9, 885 (doi:10.1021/acscatal.8b04540). (abstract)

475. Chiniforoush, S.; Cramer, C. J. "Quantum Chemical Characterization of Factors Affecting the Neutral and Radical-Cation Newman-Kwart Reactions" J. Org. Chem. 2019, 84, 2148 (doi:10.1021/acs.joc.8b03132). (abstract)

476. Harkins, R.; Cramer, C. J.; Gladfelter, W. L. "Computational Thermochemistry of Mono- and Dinuclear Tin Alkyls Used in Vapor Deposition Processes" J. Phys. Chem. A 2019, 123, 1451 (doi:10.1021/acs.jpca.8b12072). (abstract)

477. Wei, R.; Gaggioli, C. A.; Li, G.; Islamoglu, T.; Zhang, Z.; Yu, P.; Farha, O. K.; Cramer, C. J.; Gagliardi, L.; Yang, D.; Gates, B. C. "Tuning the electronic properties of Zr₆O₈ nodes in the metal organic framework UiO-66 by selection of node-bound ligands and linkers" Chem. Mater. 2019, 31, 1655 (doi:10.1021/acs.chemmater.8b05037). (abstract)

478. Ghosh, S.; Asher, J. C.; Gagliardi, L.; Cramer, C. J.; Govind, N. "A Semiempirical Effective Hamiltonian Based Approach for Analyzing Excited State Wave Functions and Computing Excited State Absorption Spectra Using Real-Time Dynamics" J. Chem. Phys. 2019, 150, 104103 (doi:10.1063/1.5061746). (abstract)

479. Garimalla, A.; Long, Q.; Cramer, C. J.; Harmata, M. "The Effect of Lithium Ion on the Stereoselectivity of the Intramolecular Michael Addition of an N-Aryl Sulfoximine Anion" Heterocycles 2019, 99, 1117 (doi:10.3987/COM-18-S(F)82). (abstract)

480. Saxon, D. J.; Nasiri, M.; Mandal, M.; Maduskar, S.; Dauenhauer, P. J.; Cramer, C. J.; LaPointe, A. M.; Reineke, T. M. "Architectural control of isosorbide-based polyethers" J. Am. Chem. Soc. 2019, 141, 5107. (doi:10.1021/jacs.9b00083). (abstract)

481. Otake, K.-i.; Ye, J.; Mandal, M.; Islamoglu, T.; Buru, C. T.; Hupp, J. T.; Delferro, M.; Truhlar, D. G.; Cramer, C. J.; Farha, O. K. "Enhanced Activity of Heterogeneous Pd(II) Catalysts on Acid Functionalized Metal-Organic Frameworks" ACS Catal. 2019, 9, 5383 (doi:10.1021/acscatal.9b01043). (abstract)

482. Demir, H.; Stoneburner, S. J.; Jeong, W.; Ray, D.; Zhang, X.; Farha, O. K.; Cramer, C. J.; Siepmann, J. I.; Gagliardi, L. "Metal-Organic Frameworks with Metal Catecholates for O₂/N₂ Separation" J. Phys. Chem. C 2019, 123, 12935 (doi:10.1021/acs.jpcc.9b02848). (abstract)

483. Zheng, J.; Ye, J.; Ortuño, M. A.; Fulton, J. L.; Gutierrez, O. Y.; Camaioni, D. M.; Motkuri, R. K.; Li, Z.; Webber, T. E.; Mehdi, B. L.; Browning, N. D.; Penn, R. L.; Farha, O. K.; Hupp, J. T.; Truhlar, D. G.; Cramer, C. J.; Lercher, J. A. "Selective Methane Oxidation to Methanol on Dinuclear Copper-oxo Stabilized by Zirconia Nodes of NU-1000 Metal-Organic Framework" J. Am. Chem. Soc. 2019, 141, 9292 (doi:10.1021/jacs.9b02902). (abstract)

484. Momeni, M. R.; Cramer, C. J. "Computational Screening of Roles of Defects and Metal Substitution on Reactivity of Different Single- vs Double-Node Metal-Organic Frameworks for Sarin Decomposition" J. Phys. Chem. C 2019, 123, 15157 (doi:10.1021/acs.jpcc.9b03817). (abstract)

485. Pratik, S. M.; Cramer, C. J. "Predicted Efficient Visible-Light Driven Water Splitting and Carbon Dioxide Reduction Using Photoredox Active UiO-NDI Metal Organic Framework" J. Phys. Chem. C 2019, 123, 19778 (doi:10.1021/acs.jpcc.9b05693). (abstract)

486. Gaggioli, C. A.; Stoneburner, S. J.; Cramer, C. J.; Gagliardi, L. "Beyond density functional theory: the multiconfigurational approach to model heterogeneous catalysis" ACS Catal. 2019, 9, 8481 (doi:10.1021/acscatal.9b01775). (abstract)

487. Pandharkar, R.; Hermes, M. R.; Cramer, C. J.; Gagliardi, L. "Spin-state ordering in metal-based compounds using the localized active space self-consistent field method" J. Phys. Chem. Lett. 2019, 10, 5507 (doi:10.1021/acs.jpclett.9b02077). (abstract)

488. Gladfelter, W. L.; Cramer, C. J. "Lattice Energies and Sublimation Enthalpies of Crystalline [H₂GaNH₂]₃, [H₂BNH₂]₃ and [H₂GeCH₂]₃" RSC Adv. 2019, 9, 29448 (doi:10.1039/c9ra07144j). (abstract)

489. Demir, H.; Cramer, C. J.; Siepmann, J. I. "Computational Screening of Metal-Organic Frameworks for Biogas Purification" Mol. Sys. Des. Eng. 2019, 4, 1125 (doi:10.1039/c9me00095j). (abstract)

490. Mandal, M.; Elwell, C. E.; Bouchey, C. J.; Zerk, T. J.; Tolman, W. B.; Cramer, C. J. "Mechanisms for Hydrogen-Atom Abstraction by Mononuclear Copper(III) Cores: HAT or cPCET?" J. Am. Chem. Soc. 2019, 141, 17236 (doi:10.1021/jacs.9b08109). (abstract)

491. Simons, M. C.; Vitillo, J. G.; Babucci, M.; Hoffman, A. S.; Boubnov, A.; Beauvais, M. L.; Chen, Z.; Cramer, C. J.; Chapman, K. W.; Bare, S. R.; Gates, B. C.; Lu, C. C.; Gagliardi, L.; Bhan, A. "Structure, dynamics, and reactivity for alkane oxidation of Fe(II) sites situated in the nodes of a Metal-Organic Framework" J. Am. Chem. Soc. 2019, 141, 18142 (doi:10.1021/jacs.9b08686). (abstract)

492. Elwell, C. E.; Mandal, M.; Bouchey, C. J.; Que, L., Jr.; Cramer, C. J.; Tolman, W. B. "Carboxylate Structural Effects on the Properties and PCET Reactivity of [CuO₂CR]²⁺ Cores" Inorg. Chem. 2019, 58, 15872 (doi:10.1021/acs.inorgchem.9b02293). (abstract)

493. Hu, H.; Chen, S.-J.; Mandal, M.; Pratik, S. M.; Buss, J. A.; Krska, S. W.; Cramer, C. J.; Stahl, S. S. "Copper-catalyzed Benzylic C–H Coupling with Alcohols via Radical Relay Enabled by Redox Buffering" Nature Catal. 2020, 3, 358 (doi:10.1038/s41929-020-0425-1). (abstract)

494. Pratik, S. M.; Gagliardi, L.; Cramer, C. J. "Boosting Photoelectric Conductivity in Porphyrin-based MOFs Incorporating C₆₀" J. Phys. Chem. C 2020, 124, 1878 (doi:10.1021/acs.jpcc.9b10834). (abstract)

495. Kim, H. J.; Reddi, Y.; Cramer, C. J.; Hillmyer, M. A.; Ellison, C. J. "Readily Degradable Aromatic Polyesters from Salicylic Acid" ACS Macro Lett. 2020, 9, 96 (doi:10.1021/acsmacrolett.9b00890). (abstract)

496. Luke, A. M.; Peterson, A.; Chiniforoush, S.; Mandal, M.; Popowski, Y.; Sajjad, H.; Bouchey, C.; Shopov, D. Y.; Graziano, B.; Yao, L. J.; Cramer, C. J.; Reineke, T. M.; Tolman, W. B. "Mechanism of Stereocontrol in Polymerization of rac-Lactide by Aluminum Complexes Supported by Indolide-Imine Ligands" Macromolecules 2020, 53, 1809 (doi:10.1021/acs.macromol.0c00092). (abstract)

497. Noland, W. E.; Kumar, H. V.; Reddi, Y.; Cramer, C. J.; Novikov, A. V.; Kim, H.; Zhu, Y.; Chin, Y. C.; Zhou, Y.; Radakovic, P.; Uprety, A.; Xie, J.; Flick, G. C. "Diels-Alder/Ene Reactivities of 2-(1'-Cycloalkenyl)thiophenes and 2-(1'-Cycloalkenyl)benzo[b]thiophenes with N-Phenylmaleimides: Role of Cycloalkene Ring Size on Benzothiophene and Dibenzothiophene Product Distributions" J. Org. Chem. 2020, 85, 5265 (doi:10.1021/acs.joc.9b03363). (abstract)

498. Aprà, E.; Bylaska, E. J.; de Jong, W. A.; Govind, N.; Kowalski, K.; Straatsma, T. P.; Valiev, M.; van Dam, H. J. J.; Alexeev, Y.; Anchell, J.; Anisimov, V.; Aquino, F.; Atta-Fynn, R.; Autschbach, J.; Bauman, N. P.; Bernholdt, D. E.; Bhaskaran-Nair, K.; Bogatko, S.; Borowski, P.; Boschen, J.; Brabec, J.; Cauët, E.; Chen, Y.; Chuev, G. N.; Cramer, C. J.; Daily, J.; Deegan, M. J. O.; Dunning, T. H., Jr.; Dupuis, M.; Dyall, K. G.; Fann, G. I.; Fischer, S. A.; Fonari, A.; Früchtl, H.; Gagliardi, L.; Garza, J.; Gawande, N.; Ghosh, S.; Glaesemann, K.; Götz, A. W.; Hammond, J.; Helms, V.; Hermes, E.; Hirata, S.; Jacquelin, M.; Jensen, L.; Johnson, B. G.; Jonsson, H.; Kendall, R. A.; Klemm, M.; Kobayashi, R.; Krishnamoorthy, S.; Krishnan, M.; Lin, Z.; Lins, R. D.; Littlefield, R. J.; Logsdail, A.; Lopata, K.; Ma, W.; Marenich, A.; Martin del Campo, J.; Mejia-Rodriguez, D.; Moore, J. E.; Mullin, J. M.; Nichols, J. A.; Nichols, P.; Nieplocha, J.; Otero de la Roza, A.; Palmer, B.; Panyala, A.; Pirojsirikul, T.; Peng, B.; Peverati, R.; Pittner, J.; Pollack, L.; Richard, R. M.; Sadayappan, P.; Silverstein, D.; Smith, D. M. A.; Soares, T. A.; Song, D.; Swart, M.; Taylor, H. L.; Thomas, G.; Tipparaju, V.; Truhlar, D. G.; Tsemekhman, K.; Van Voorhis, T.; Vázquez-Mayagoitia, Á.; Verma, P.; Villa, O.; Vishnu, A.; Vogiatizis, K. D.; Wang, D.; Weare, J. H.; Williamson, M. J.; Windus, T. L.; Wolinski, K.; Wong, A. T.; Wu, Q.; Yang, C.; Yu, Q.; Zacharias, M.; Zhang, Z.; Zhao, Y.; Harrison, R. J. "NWChem: Past, Present, and Future" J. Chem. Phys. 2020, 152, 184102 (doi:10.1063/5.0004997). (abstract)

499. Singh, S. K.; Cramer, C. J.; Gagliardi, L. "Correlating Electronic Structure and Magnetic Anisotropy in Actinide Complexes [An(COT)₂], An^III/IV = U, Np, and Pu" Inorg. Chem. 2020, 59, 6815 (doi:10.1021/acs.inorgchem.0c00105). (abstract)

500. Flemming, H.; Engelage, E.; Cramer, C. J.; Huber, S. M. "Hypervalent Iodine(III) Compounds as Biaxial Halogen Bond Donors" J. Am. Chem. Soc. 2020, 142, 8633 (doi:10.1021/jacs.9b13309). (abstract)

501. Suh, S.-E.; Chen, S.-J.; Mandal, M.; Guzei, I. A.; Cramer, C. J.; Stahl, S. S. "Site-Selective Copper-Catalyzed Azidation of Benzylic C–H Bonds" J. Am. Chem. Soc. 2020, 142, 11388 (doi:10.1021/jacs.0c05362). (abstract)

502. Pratik, S. M.; Gagliardi, L.; Cramer, C. J. "Engineering High Electrical Conductivity in Stable Zirconium-based PCN-222 MOFs with Permanent Mesoporosity" Chem. Mater. 2020, 32, 6137 (doi:10.1021/acs.chemmater.0c01847). (abstract)

503. Mendonca, M. L.; Ray, D.; Cramer, C. J.; Snurr, R. Q. "Exploring the Effects of Node Topology, Connectivity, and Metal Identity on the Binding of Nerve Agents and Their Hydrolysis Products in Metal-Organic Frameworks" ACS Appl. Mater. Interfaces 2020, 12, 35657 (doi:10.1021/acsami.0c08417). (abstract)

504. Wang, X.; Zhang, X.; Pandharkar, R. U.; Lyu, J.; Ray, D.; Yang, Y.; Kato,S.; Liu, J.; Wasson, M. C.; Islamoglu, T.; Li, Z.; Hupp, J. T.; Cramer, C. J.; Gagliardi, L.; Farha, O. K. "Insights into the Structure-Activity Relationships in Metal-Organic Frameworks-Supported Nickel Catalysts for Ethylene Hydrogenation" ACS Catal. 2020, 10, 8995 (doi:10.1021/acscatal.0c01844). (abstract)

505. Shao, H.; Reddi, Y.; Cramer C. J. "Modeling the mechanism of CO2/cyclohexene oxide copolymerization catalyzed by chiral zinc β-diiminates: factors affecting reactivity and isotacticity" ACS Catal. 2020, 10, 8870 (doi:10.1021/acscatal.0c02299). (abstract)

506. Mandal, M.; Cramer, C. J.; Truhlar, D. G.; Sauer, J.; Gagliardi, L. "Structure and Reactivity of Single-Site Vanadium Catalysts Supported on Metal-Organic Frameworks" ACS Catal. 2020, 10, 10051 (doi:10.1021/acscatal.0c02300). (abstract)

507. Song, H.; Fischer, S. A.; Zhang, Y.; Cramer, C. J.; Mukamel, S.; Govind, N.; Tretiak, S. "First Principles Non-Adiabatic Excited-State Molecular Dynamics in NWChem" J. Chem. Theor. Comput. 2020, 16, 6418 (doi:10.1021/acs.jctc.0c00295). (abstract)

508. Zhu, Y.; Zheng, J.; Ye, J.; Cui, Y.; Koh, K.; Kovarik, L.; Camaioni, D. M.; Fulton, J.; Truhlar, D. G.; Neurock, M.; Cramer, C. J.; Gutiérrez, O. Y.; Lercher, J. A. "Copper-zirconia interfaces in UiO-66 enable selective catalytic hydrogenation of CO₂ to methanol" Nature Commun. 2020, 11, 5849 (doi:10.1038/s41467-020-19438-w). (abstract)

509. Varner, T. P.; Teator, A. J.; Reddi, Y.; Jacky, P. E.; Cramer, C. J.; Leibfarth, F. A. "Mechanistic Insight into the Stereoselective Cationic Polymerization of Vinyl Ethers" J. Am. Chem. Soc. 2020, 142, 17175. (doi:10.1021/acs.jacs.0c08254). (abstract)

510. Hackler, R. A.; Pandharkar, R.; Ferrandon, M. S.; Kim, I. S.; Vermeulen, N. A.; Gallington, L. C.; Chapman, K. W.; Farha, O. K.; Cramer, C. J.; Sauer, J.; Gagliardi, L.; Martinson, A. B. F.; Delferro, M. "Isomerization and Selective Hydrogenation of Propyne: Screening of Metal-Organic Frameworks Modified by Atomic Layer Deposition" J. Am. Chem. Soc. 2020, 142, 20380. (doi:10.1021/acs.jacs.0c08641). (abstract)