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  • Chris Cramer
2019

Architectural Control of Isosorbide-Based Polyethers via Ring-Opening Polymerization

Saxon, D. J., Nasiri, M., Mandal, M., Maduskar, S., Dauenhauer, P. J., Cramer, C. J., Lapointe, A. M. & Reineke, T. M., Apr 3 2019, In : Journal of the American Chemical Society. 141, 13, p. 5107-5111 5 p.

Research output: Contribution to journalArticle

Open Access
11 Scopus citations
Open Access
3 Scopus citations

Beyond Density Functional Theory: The Multiconfigurational Approach to Model Heterogeneous Catalysis

Gaggioli, C. A., Stoneburner, S. J., Cramer, C. J. & Gagliardi, L., Sep 6 2019, In : ACS Catalysis. 9, 9, p. 8481-8502 22 p.

Research output: Contribution to journalReview article

8 Scopus citations

Carboxylate Structural Effects on the Properties and Proton-Coupled Electron Transfer Reactivity of [CuO2CR]2+ Cores

Elwell, C. E., Mandal, M., Bouchey, C. J., Que, L., Cramer, C. J. & Tolman, W. B., Dec 2 2019, In : Inorganic Chemistry. 58, 23, p. 15872-15879 8 p.

Research output: Contribution to journalArticle

Computational Prediction and Experimental Verification of ϵ-Caprolactone Ring-Opening Polymerization Activity by an Aluminum Complex of an Indolide/Schiff-Base Ligand

Mandal, M., Luke, A. M., Dereli, B., Elwell, C. E., Reineke, T. M., Tolman, W. B. & Cramer, C. J., Feb 1 2019, In : ACS Catalysis. 9, 2, p. 885-889 5 p.

Research output: Contribution to journalArticle

Open Access
7 Scopus citations
1 Scopus citations
6 Scopus citations

Computational Thermochemistry of Mono- and Dinuclear Tin Alkyls Used in Vapor Deposition Processes

Harkins, R. P., Cramer, C. & Gladfelter, W. L., Feb 21 2019, In : Journal of Physical Chemistry A. 123, 7, p. 1451-1460 10 p.

Research output: Contribution to journalArticle

Enhanced Activity of Heterogeneous Pd(II) Catalysts on Acid-Functionalized Metal-Organic Frameworks

Otake, K. I., Ye, J., Mandal, M., Islamoglu, T., Buru, C. T., Hupp, J. T., Delferro, M., Truhlar, D. G., Cramer, C. & Farha, O. K., Jan 1 2019, In : ACS Catalysis. p. 5383-5390 8 p.

Research output: Contribution to journalArticle

8 Scopus citations

Facile Conversion of syn-[Fe IV (O)(TMC)] 2+ into the anti Isomer via Meunier's Oxo–Hydroxo Tautomerism Mechanism

Prakash, J., Sheng, Y., Draksharapu, A., Klein, J. E. M. N., Cramer, C. J. & Que, L., Feb 11 2019, In : Angewandte Chemie - International Edition. 58, 7, p. 1995-1999 5 p.

Research output: Contribution to journalArticle

Open Access
1 Scopus citations
Open Access

Mechanisms for Hydrogen-Atom Abstraction by Mononuclear Copper(III) Cores: Hydrogen-Atom Transfer or Concerted Proton-Coupled Electron Transfer?

Mandal, M., Elwell, C. E., Bouchey, C. J., Zerk, T. J., Tolman, W. B. & Cramer, C. J., Jan 1 2019, In : Journal of the American Chemical Society. 141, 43, p. 17236-17244 9 p.

Research output: Contribution to journalArticle

5 Scopus citations

Metal-Organic Frameworks with Metal-Catecholates for O2/N2 Separation

Demir, H., Stoneburner, S. J., Jeong, W., Ray, D., Zhang, X., Farha, O. K., Cramer, C. J., Siepmann, J. I. & Gagliardi, L., May 23 2019, In : Journal of Physical Chemistry C. 123, 20, p. 12935-12946 12 p.

Research output: Contribution to journalArticle

3 Scopus citations
2 Scopus citations
2 Scopus citations
12 Scopus citations

Selective Methane Oxidation to Methanol on Cu-Oxo Dimers Stabilized by Zirconia Nodes of an NU-1000 Metal-Organic Framework

Zheng, J., Ye, J., Ortuño, M. A., Fulton, J. L., Gutiérrez, O. Y., Camaioni, D. M., Motkuri, R. K., Li, Z., Webber, T. E., Mehdi, B. L., Browning, N. D., Penn, L., Farha, O. K., Hupp, J. T., Truhlar, D. G., Cramer, C. & Lercher, J. A., Jun 12 2019, In : Journal of the American Chemical Society. 141, 23, p. 9292-9304 13 p.

Research output: Contribution to journalArticle

9 Scopus citations

Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method

Pandharkar, R., Hermes, M. R., Cramer, C. & Gagliardi, L., Jan 1 2019, (Accepted/In press) In : Journal of Physical Chemistry Letters. p. 5507-5513 7 p.

Research output: Contribution to journalArticle

1 Scopus citations

Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal-Organic Framework

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., Nov 13 2019, In : Journal of the American Chemical Society. 141, 45, p. 18142-18151 10 p.

Research output: Contribution to journalArticle

3 Scopus citations

The effect of lithium ion on the stereoselectivity of the intramolecular Michael addition of an N-aryl-sulfoximine anion

Garimalla, A., Long, Q., Cramer, C. J. & Harmata, M., Jan 1 2019, In : Heterocycles. 99, 2, p. 1117-1127 11 p.

Research output: Contribution to journalArticle

Open Access

Tuning the Properties of Zr 6 O 8 Nodes in the Metal Organic Framework UiO-66 by Selection of Node-Bound Ligands and Linkers

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., Mar 12 2019, In : Chemistry of Materials. 31, 5, p. 1655-1663 9 p.

Research output: Contribution to journalArticle

7 Scopus citations
2018

Accurate Ionization Energies for Mononuclear Copper Complexes Remain a Challenge for Density Functional Theory

Dereli, B., Ortuño, M. A. & Cramer, C., Apr 17 2018, In : ChemPhysChem. 19, 8, p. 959-966 8 p.

Research output: Contribution to journalArticle

1 Scopus citations

A porous, electrically conductive hexa-zirconium(iv) metal-organic framework

Goswami, S., Ray, D., Otake, K. I., Kung, C. W., Garibay, S. J., Islamoglu, T., Atilgan, A., Cui, Y., Cramer, C., Farha, O. K. & Hupp, J. T., Jan 1 2018, In : Chemical Science. 9, 19, p. 4477-4482 6 p.

Research output: Contribution to journalArticle

Open Access
45 Scopus citations

Beyond the Active Site: Tuning the Activity and Selectivity of a Metal-Organic Framework-Supported Ni Catalyst for Ethylene Dimerization

Liu, J., Ye, J., Li, Z., Otake, K. I., Liao, Y., Peters, A. W., Noh, H., Truhlar, D. G., Gagliardi, L., Cramer, C. J., Farha, O. K. & Hupp, J. T., Sep 12 2018, In : Journal of the American Chemical Society. 140, 36, p. 11174-11178 5 p.

Research output: Contribution to journalArticle

33 Scopus citations

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

Simons, M. C., Ortuño, M. A., Bernales, V., Gaggioli, C. A., Cramer, C. J., Bhan, A. & Gagliardi, L., Apr 6 2018, In : ACS Catalysis. 8, 4, p. 2864-2869 6 p.

Research output: Contribution to journalArticle

11 Scopus citations

Combining Wave Function Methods with Density Functional Theory for Excited States

Ghosh, S., Verma, P., Cramer, C., Gagliardi, L. & Truhlar, D. G., Aug 8 2018, In : Chemical Reviews. 118, 15, p. 7249-7292 44 p.

Research output: Contribution to journalReview article

39 Scopus citations

Computational design of functionalized metal-organic framework nodes for catalysis

Bernales, V., Ortuño, M. A., Truhlar, D. G., Cramer, C. & Gagliardi, L., Jan 24 2018, In : ACS Central Science. 4, 1, p. 5-19 15 p.

Research output: Contribution to journalArticle

Open Access
42 Scopus citations
Open Access
12 Scopus citations

Density Functional Modeling of Ligand Effects on Electronic Structure and C-H Bond Activation Activity of Copper(III) Hydroxide Compounds

Dereli, B., Momeni, M. R. & Cramer, C., Aug 20 2018, In : Inorganic chemistry. 57, 16, p. 9807-9813 7 p.

Research output: Contribution to journalArticle

3 Scopus citations

Dual Role of Water in Heterogeneous Catalytic Hydrolysis of Sarin by Zirconium-Based Metal-Organic Frameworks

Momeni, M. R. & Cramer, C., Jun 6 2018, In : ACS Applied Materials and Interfaces. 10, 22, p. 18435-18439 5 p.

Research output: Contribution to journalArticle

25 Scopus citations

Evidence for a Sigmatropic and an Ionic Pathway in the Winstein Rearrangement

Ott, A. A., Packard, M. H., Ortuno, M. A., Johnson, A., Suding, V. P., Cramer, C. J. & Topczewski, J. J., Aug 3 2018, In : Journal of Organic Chemistry. 83, 15, p. 8214-8224 11 p.

Research output: Contribution to journalArticle

9 Scopus citations

From Transition Metals to Lanthanides to Actinides: Metal-Mediated Tuning of Electronic Properties of Isostructural Metal-Organic Frameworks

Islamoglu, T., Ray, D., Li, P., Majewski, M. B., Akpinar, I., Zhang, X., Cramer, C., Gagliardi, L. & Farha, O. K., Nov 5 2018, In : Inorganic chemistry. 57, 21, p. 13246-13251 6 p.

Research output: Contribution to journalArticle

24 Scopus citations

On the Lewis Acidity of the Oxoiron(IV) Unit in a Tetramethylcyclam Complex

Klein, J. E. M. N., Draksharapu, A., Shokri, A., Cramer, C. & Que, L., Apr 6 2018, In : Chemistry - A European Journal. 24, 20, p. 5373-5378 6 p.

Research output: Contribution to journalArticle

4 Scopus citations

Organic Linker Effect on the Growth and Diffusion of Cu Clusters in a Metal-Organic Framework

Ye, J., Cramer, C. & Truhlar, D. G., Nov 29 2018, In : Journal of Physical Chemistry C. 122, 47, p. 26987-26997 11 p.

Research output: Contribution to journalArticle

1 Scopus citations

Presence versus Proximity: The Role of Pendant Amines in the Catalytic Hydrolysis of a Nerve Agent Simulant

Islamoglu, T., Ortuño, M. A., Proussaloglou, E., Howarth, A. J., Vermeulen, N. A., Atilgan, A., Asiri, A. M., Cramer, C. J. & Farha, O. K., Feb 12 2018, In : Angewandte Chemie - International Edition. 57, 7, p. 1949-1953 5 p.

Research output: Contribution to journalArticle

52 Scopus citations

Rationalizing the Reactivity of Bimetallic Molecular Catalysts for CO2 Hydrogenation

Ye, J., Cammarota, R. C., XIE, JING., Vollmer, M. V., Truhlar, D. G., Cramer, C., Lu, C. C. & Gagliardi, L., Jun 1 2018, In : ACS Catalysis. 8, 6, p. 4955-4968 14 p.

Research output: Contribution to journalArticle

13 Scopus citations

Refined SMD Parameters for Bromine and Iodine Accurately Model Halogen-Bonding Interactions in Solution

Engelage, E., Schulz, N., Heinen, F., Huber, S. M., Truhlar, D. G. & Cramer, C., Oct 26 2018, In : Chemistry - A European Journal. 24, 60, p. 15983-15987 5 p.

Research output: Contribution to journalArticle

17 Scopus citations

Sinter-Resistant Platinum Catalyst Supported by Metal–Organic Framework

Kim, I. S., Li, Z., Zheng, J., Platero-Prats, A. E., Mavrandonakis, A., Pellizzeri, S., Ferrandon, M., Vjunov, A., Gallington, L. C., Webber, T. E., 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. & 1 others, Martinson, A. B. F., Jan 22 2018, In : Angewandte Chemie - International Edition. 57, 4, p. 909-913 5 p.

Research output: Contribution to journalArticle

40 Scopus citations

Sterically Induced Ligand Framework Distortion Effects on Catalytic Cyclic Ester Polymerizations

Macaranas, J. A., Luke, A. M., Mandal, M., Neisen, B. D., Marell, D. J., Cramer, C. & Tolman, W. B., Mar 19 2018, In : Inorganic chemistry. 57, 6, p. 3451-3457 7 p.

Research output: Contribution to journalArticle

8 Scopus citations
18 Scopus citations

Structure and Dynamics of Zr6O8 Metal-Organic Framework Node Surfaces Probed with Ethanol Dehydration as a Catalytic Test Reaction

Yang, D., Ortuño, M. A., Bernales, V., Cramer, C. J., Gagliardi, L. & Gates, B. C., Mar 14 2018, In : Journal of the American Chemical Society. 140, 10, p. 3751-3759 9 p.

Research output: Contribution to journalArticle

51 Scopus citations

Synthesis and Characterization of Electron-Deficient Asymmetrically Substituted Diarylindenotetracenes

Purvis, L. J., Gu, X., Ghosh, S., Zhang, Z., Cramer, C. & Douglas, C. J., Feb 16 2018, In : Journal of Organic Chemistry. 83, 4, p. 1828-1841 14 p.

Research output: Contribution to journalArticle

4 Scopus citations

The Role of Alkoxide Initiator, Spin State, and Oxidation State in Ring-Opening Polymerization of ϵ-Caprolactone Catalyzed by Iron Bis(imino)pyridine Complexes

Ortuño, M. A., Dereli, B., Chiaie, K. R. D., Biernesser, A. B., Qi, M., Byers, J. A. & Cramer, C., Feb 19 2018, In : Inorganic Chemistry. 57, 4, p. 2064-2071 8 p.

Research output: Contribution to journalArticle

9 Scopus citations
2017

Assessment of electronic structure methods for the determination of the ground spin states of Fe(II), Fe(III) and Fe(IV) complexes

Verma, P., Varga, Z., Klein, J. E. M. N., Cramer, C., Que, L. & Truhlar, D. G., Jan 1 2017, In : Physical Chemistry Chemical Physics. 19, 20, p. 13049-13069 21 p.

Research output: Contribution to journalArticle

42 Scopus citations

Atomic Layer Deposition in a Metal-Organic Framework: Synthesis, Characterization, and Performance of a Solid Acid

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., Feb 14 2017, In : Chemistry of Materials. 29, 3, p. 1058-1068 11 p.

Research output: Contribution to journalArticle

22 Scopus citations

Atomic layer deposition of Cu(i) oxide films using Cu(II) bis(dimethylamino-2-propoxide) and water

Avila, J. R., Peters, A. W., Li, Z., Ortuño, M. A., Martinson, A. B. F., Cramer, C. J., Hupp, J. T. & Farha, O. K., Jan 1 2017, In : Dalton Transactions. 46, 18, p. 5790-5795 6 p.

Research output: Contribution to journalArticle

9 Scopus citations

Atomistic approach toward selective photocatalytic oxidation of a mustard-gas simulant: A case study with heavy-chalcogen-containing PCN-57 analogues

Goswami, S., Miller, C. E., Logsdon, J. L., Buru, C. T., Wu, Y. L., Bowman, D. N., Islamoglu, T., Asiri, A. M., Cramer, C. J., Wasielewski, M. R., Hupp, J. T. & Farha, O. K., Jun 14 2017, In : ACS Applied Materials and Interfaces. 9, 23, p. 19535-19540 6 p.

Research output: Contribution to journalArticle

19 Scopus citations

Bridging Zirconia Nodes within a Metal-Organic Framework via Catalytic Ni-Hydroxo Clusters to Form Heterobimetallic Nanowires

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. & 3 others, Gagliardi, L., Cramer, C. J. & Chapman, K. W., Aug 2 2017, In : Journal of the American Chemical Society. 139, 30, p. 10410-10418 9 p.

Research output: Contribution to journalArticle

33 Scopus citations

Characterization of the Fleeting Hydroxoiron(III) Complex of the Pentadentate TMC-py Ligand

Ching, W. M., Zhou, A., Klein, J. E. M. N., Fan, R., Knizia, G., Cramer, C. J., Guo, Y. & Que, L., Jan 1 2017, In : Inorganic chemistry. 56, 18, p. 11129-11140 12 p.

Research output: Contribution to journalArticle

14 Scopus citations

Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C-H Bond Activation

Pahls, D. R., Ortuño, M. A., Winegar, P. H., Cramer, C. J. & Gagliardi, L., Aug 7 2017, In : Inorganic chemistry. 56, 15, p. 8739-8743 5 p.

Research output: Contribution to journalArticle

21 Scopus citations