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  • Chris Cramer

β-Oxo-δ-diimine Nickel Complexes: A Comparison of Tautomeric Active Species in Ethylene Polymerization Catalysis

Chiu, H. C., Pearce, A. J., Dunn, P. L., Cramer, C. & Tonks, I., Jun 27 2016, In : Organometallics. 35, 12, p. 2076-2085 10 p.

Research output: Contribution to journalArticle

7 Scopus citations

Why metal-oxos react with dihydroanthracene and cyclohexadiene at comparable rates, despite having different C-H bond strengths. A computational study

Klein, J. E. M. N., Dereli, B., Que, L. & Cramer, C., Jan 1 2016, In : Chemical Communications. 52, 69, p. 10509-10512 4 p.

Research output: Contribution to journalArticle

Open Access
11 Scopus citations

Water oxidation catalysis with ligand substituted Ru-bpp type complexes

Roeser, S., Bozoglian, F., Richmond, C. J., League, A. B., Ertem, M. Z., Francàs, L., Miró, P., Benet-Buchholz, J., Cramer, C. & Llobet, A., Jan 1 2016, In : Catalysis Science and Technology. 6, 13, p. 5088-5101 14 p.

Research output: Contribution to journalArticle

Open Access
17 Scopus citations

Tuning Zr6 Metal-Organic Framework (MOF) Nodes as Catalyst Supports: Site Densities and Electron-Donor Properties Influence Molecular Iridium Complexes as Ethylene Conversion Catalysts

Yang, D., Odoh, S. O., Borycz, J., Wang, T. C., Farha, O. K., Hupp, J. T., Cramer, C. J., Gagliardi, L. & Gates, B. C., Jan 4 2016, In : ACS Catalysis. 6, 1, p. 235-247 13 p.

Research output: Contribution to journalArticle

86 Scopus citations

Tuning the Surface Chemistry of Metal Organic Framework Nodes: Proton Topology of the Metal-Oxide-Like Zr6 Nodes of UiO-66 and NU-1000

Yang, D., Bernales, V., Islamoglu, T., Farha, O. K., Hupp, J. T., Cramer, C. J., Gagliardi, L. & Gates, B. C., Nov 23 2016, In : Journal of the American Chemical Society. 138, 46, p. 15189-15196 8 p.

Research output: Contribution to journalArticle

69 Scopus citations

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

9 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

10 Scopus citations

Theoretical calculation of reduction potentials

Ho, J., Coote, M. L., Cramer, C. & Truhlar, D. G., Jan 1 2015, Organic Electrochemistry, Fifth Edition: Revised and Expanded. CRC Press, p. 229-260 32 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

27 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

Targeted Single-Site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition

Kim, I. S., Borycz, J., Platero-Prats, A. E., Tussupbayev, S., Wang, T. C., Farha, O. K., Hupp, J. T., Gagliardi, L., Chapman, K. W., Cramer, C. J. & Martinson, A. B. F., Jul 14 2015, In : Chemistry of Materials. 27, 13, p. 4772-4778 7 p.

Research output: Contribution to journalArticle

71 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

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

62 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

7 Scopus citations

Structural Transitions of the Metal-Oxide Nodes within Metal-Organic Frameworks: On the Local Structures of NU-1000 and UiO-66

Platero-Prats, A. E., Mavrandonakis, A., Gallington, L. C., Liu, Y., Hupp, J. T., Farha, O. K., Cramer, C. J. & Chapman, K. W., Apr 20 2016, In : Journal of the American Chemical Society. 138, 12, p. 4178-4185 8 p.

Research output: Contribution to journalArticle

57 Scopus citations
19 Scopus citations

Structural and Spectroscopic Characterization of Reaction Intermediates Involved in a Dinuclear Co-Hbpp Water Oxidation Catalyst

Gimbert-Suriñach, C., Moonshiram, D., Francàs, L., Planas, N., Bernales, V., Bozoglian, F., Guda, A., Mognon, L., López, I., Hoque, M. A., Gagliardi, L., Cramer, C. J. & Llobet, A., Nov 30 2016, In : Journal of the American Chemical Society. 138, 47, p. 15291-15294 4 p.

Research output: Contribution to journalArticle

21 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

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

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

42 Scopus citations

Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal-Organic Framework

Li, Z., Schweitzer, N. M., League, A. B., Bernales, V., Peters, A. W., Getsoian, A. B., 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., Feb 17 2016, In : Journal of the American Chemical Society. 138, 6, p. 1977-1982 6 p.

Research output: Contribution to journalArticle

163 Scopus citations

Single-Site Organozirconium Catalyst Embedded in a Metal-Organic Framework

Klet, R. C., Tussupbayev, S., Borycz, J., Gallagher, J. R., Stalzer, M. M., Miller, J. T., Gagliardi, L., Hupp, J. T., Marks, T. J., Cramer, C. J., Delferro, M. & Farha, O. K., Dec 23 2015, In : Journal of the American Chemical Society. 137, 50, p. 15680-15683 4 p.

Research output: Contribution to journalArticle

60 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

15 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

18 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

Rate-Determining Attack on Substrate Precedes Rieske Cluster Oxidation during Cis-Dihydroxylation by Benzoate Dioxygenase

Rivard, B. S., Rogers, M., Marell, D. J., Neibergall, M. B., Chakrabarty, S., Cramer, C. & Lipscomb, J. D., Aug 4 2015, In : Biochemistry. 54, 30, p. 4652-4664 13 p.

Research output: Contribution to journalArticle

22 Scopus citations

Quantum-Chemical Characterization of the Properties and Reactivities of Metal-Organic Frameworks

Odoh, S. O., Cramer, C. J., Truhlar, D. G. & Gagliardi, L., Jan 1 2015, In : Chemical Reviews. 115, 12, p. 6051-6111 61 p.

Research output: Contribution to journalReview article

131 Scopus citations
17 Scopus citations
2 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

57 Scopus citations

Prediction of 19F NMR chemical shifts in labeled proteins: Computational protocol and case study

Isley, W. C., Urick, A. K., Pomerantz, W. C. & Cramer, C., Jul 5 2016, In : Molecular Pharmaceutics. 13, 7, p. 2376-2386 11 p.

Research output: Contribution to journalArticle

12 Scopus citations
3 Scopus citations

Perturbing the Copper(III)-Hydroxide Unit through Ligand Structural Variation

Dhar, D., Wuu-Yee, G., Spaeth, A. D., Boyce, D. W., Zhang, H., Dereli, B., Cramer, C. & Tolman, W. B., Jan 13 2016, In : Journal of the American Chemical Society. 138, 1, p. 356-368 13 p.

Research output: Contribution to journalArticle

Open Access
48 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

2 Scopus citations

Optimization and prediction of the electron-nuclear dipolar and scalar interaction in 1H and 13C liquid state dynamic nuclear polarization

Wang, X., Isley, W., Salido, S. I., Sun, Z., Song, L., Tsai, K. H., Cramer, C. & Dorn, H. C., Jul 29 2015, In : Chemical Science. 6, 11, p. 6482-6495 14 p.

Research output: Contribution to journalArticle

16 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

Nickel Catalysts for the Dehydrative Decarbonylation of Carboxylic Acids to Alkenes

John, A., Miranda, M. O., Ding, K., Dereli, B., Ortuno Maqueda, M. A., Lapointe, A. M., Coates, G. W., Cramer, C. & Tolman, W. B., Jul 25 2016, In : Organometallics. 35, 14, p. 2391-2400 10 p.

Research output: Contribution to journalArticle

26 Scopus citations

MOF: Creating an educational game on nanotechnology through simulation-driven optimization

Chen, T., Lei, X., Demir, H., Cramer, C. J., Gagliardi, L. & Guy, S. J., Oct 10 2016, Proceedings - Motion in Games 2016: 9th International Conference on Motion in Games, MIG 2016. Spencer, S. N. (ed.). Association for Computing Machinery, Inc, p. 39-48 10 p. 2994267. (Proceedings - Motion in Games 2016: 9th International Conference on Motion in Games, MIG 2016).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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

4 Scopus citations

Metal-Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes

Yang, D., Odoh, S. O., Wang, T. C., Farha, O. K., Hupp, J. T., Cramer, C. J., Gagliardi, L. & Gates, B. C., Jun 17 2015, In : Journal of the American Chemical Society. 137, 23, p. 7391-7396 6 p.

Research output: Contribution to journalArticle

143 Scopus citations

Mechanistic Studies of ε-Caprolactone Polymerization by (salen)AlOR Complexes and a Predictive Model for Cyclic Ester Polymerizations

Marlier, E. E., MacAranas, J. A., Marell, D. J., Dunbar, C. R., Johnson, M. A., DePorre, Y., Miranda, M. O., Neisen, B. D., Cramer, C. J., Hillmyer, M. A. & Tolman, W. B., Feb 5 2016, In : ACS Catalysis. 6, 2, p. 1215-1224 10 p.

Research output: Contribution to journalArticle

Open Access
36 Scopus citations

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

6 Scopus citations

Mechanisms and Factors Controlling Photoisomerization Equilibria, Ligand Exchange, and Water Oxidation Catalysis Capabilities of Mononuclear Ruthenium(II) Complexes

Hirahara, M., Hakamata, T., League, A. B., Ertem, M. Z., Takahashi, K., Nagai, S., Inaba, K., Yamazaki, H., Saito, K., Yui, T., Cramer, C. & Yagi, M., Aug 1 2015, In : European Journal of Inorganic Chemistry. 2015, 23, p. 3892-3903 12 p.

Research output: Contribution to journalArticle

7 Scopus citations

Mechanism of the Intramolecular Hexadehydro-Diels-Alder Reaction

Marell, D. J., Furan, L. R., Woods, B. P., Lei, X., Bendelsmith, A. J., Cramer, C., Hoye, T. R. & Kuwata, K. T., Aug 13 2015, In : Journal of Organic Chemistry. 80, 23, p. 11744-11754 11 p.

Research output: Contribution to journalArticle

34 Scopus citations

Mechanism of Pd-Catalyzed Decarbonylation of Biomass-Derived Hydrocinnamic Acid to Styrene following Activation as an Anhydride

Ortuno Maqueda, M. A., Dereli, B. & Cramer, C., May 2 2016, In : Inorganic chemistry. 55, 9, p. 4124-4131 8 p.

Research output: Contribution to journalArticle

15 Scopus citations

Mechanically Activated, Catalyst-Free Polyhydroxyurethane Vitrimers

Fortman, D. J., Brutman, J. P., Cramer, C. J., Hillmyer, M. A. & Dichtel, W. R., Nov 11 2015, In : Journal of the American Chemical Society. 137, 44, p. 14019-14022 4 p.

Research output: Contribution to journalArticle

235 Scopus citations

Length-Dependent Nanotransport and Charge Hopping Bottlenecks in Long Thiophene-Containing π-Conjugated Molecular Wires

Smith, C. E., Odoh, S. O., Ghosh, S., Gagliardi, L., Cramer, C. J. & Frisbie, C. D., Dec 23 2015, In : Journal of the American Chemical Society. 137, 50, p. 15732-15741 10 p.

Research output: Contribution to journalArticle

48 Scopus citations

Infrared and Raman Spectroscopy from Ab Initio Molecular Dynamics and Static Normal Mode Analysis: The C-H Region of DMSO as a Case Study

Fischer, S. A., Ueltschi, T. W., El-Khoury, P. Z., Mifflin, A. L., Hess, W. P., Wang, H. F., Cramer, C. & Govind, N., Mar 3 2016, In : Journal of Physical Chemistry B. 120, 8, p. 1429-1436 8 p.

Research output: Contribution to journalArticle

25 Scopus citations

Influence of Coherent Tunneling and Incoherent Hopping on the Charge Transfer Mechanism in Linear Donor-Bridge-Acceptor Systems

Li, G., Govind, N., Ratner, M. A., Cramer, C. J. & Gagliardi, L., Dec 17 2015, In : Journal of Physical Chemistry Letters. 6, 24, p. 4889-4897 9 p.

Research output: Contribution to journalArticle

22 Scopus citations
Open Access

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

28 Scopus citations