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  • Chris Cramer
2016

Computational Study of First-Row Transition Metals Supported on MOF NU-1000 for Catalytic Acceptorless Alcohol Dehydrogenation

Ortuño, M. A., Bernales, V., Gagliardi, L. & Cramer, C. J., Nov 3 2016, In : Journal of Physical Chemistry C. 120, 43, p. 24697-24705 9 p.

Research output: Contribution to journalArticle

20 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

67 Scopus citations
2015

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

26 Scopus citations
2019
2 Scopus citations
2018

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

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
2017

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
2015

Electrochemical Reduction of 2,4-Dinitrotoluene in Aprotic and pH-Buffered Media

Olson, E. J., Isley, W., Brennan, J. E., Cramer, C. & Buhlmann, P., Jun 11 2015, In : Journal of Physical Chemistry C. 119, 23, p. 13088-13097 10 p.

Research output: Contribution to journalArticle

16 Scopus citations
2017

Selective Decarbonylation of Fatty Acid Esters to Linear α-Olefins

John, A., Dereli, B., OrtunÌo, M. A., Johnson, H. E., Hillmyer, M. A., Cramer, C. J. & Tolman, W. B., Aug 14 2017, In : Organometallics. 36, 15, p. 2956-2964 9 p.

Research output: Contribution to journalArticle

12 Scopus citations
2018
18 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
2017

Tuning the properties of metal-organic framework nodes as supports of single-site iridium catalysts: Node modification by atomic layer deposition of aluminium

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., Jan 1 2017, In : Faraday Discussions. 201, p. 195-206 12 p.

Research output: Contribution to journalReview article

12 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
2015

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

Erratum: Uranyl-Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications (J. Phys. Chem. C (2014) 118:42 (24730-24740) DOI:10.1021/jp504147s)

Miró, P., Vlaisavljevich, B., Dzubak, A. L., Hu, S., Burns, P. C., Cramer, C., Spezia, R. & Gagliardi, L., Jul 9 2015, In : Journal of Physical Chemistry C. 119, 27, 1 p.

Research output: Contribution to journalComment/debate

1 Scopus citations
2018

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

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
2016

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

14 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
2018

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
2016

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

2019

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

2018

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
2017

Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians

Ghosh, S., Andersen, A., Gagliardi, L., Cramer, C. J. & Govind, N., Sep 12 2017, In : Journal of Chemical Theory and Computation. 13, 9, p. 4410-4420 11 p.

Research output: Contribution to journalArticle

Open Access
7 Scopus citations
2019
2 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

2015

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

45 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
2018

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
2019

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
2015

AMOEBA force field parameterization of the azabenzenes

Semrouni, D., Cramer, C. J. & Gagliardi, L., Jan 1 2015, In : Theoretical Chemistry Accounts. 134, 1

Research output: Contribution to journalArticle

6 Scopus citations
2016

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
2017

Mechanistic Insights into the Alternating Copolymerization of Epoxides and Cyclic Anhydrides Using a (Salph)AlCl and Iminium Salt Catalytic System

Fieser, M. E., Sanford, M. J., Mitchell, L. A., Dunbar, C. R., Mandal, M., Van Zee, N. J., Urness, D. M., Cramer, C., Coates, G. W. & Tolman, W. B., Oct 25 2017, In : Journal of the American Chemical Society. 139, 42, p. 15222-15231 10 p.

Research output: Contribution to journalArticle

Open Access
34 Scopus citations
2018

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
2019

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
2017

Prediction of Mass Spectral Response Factors from Predicted Chemometric Data for Druglike Molecules

Cramer, C., Johnson, J. L. & Kamel, A. M., Feb 1 2017, In : Journal of the American Society for Mass Spectrometry. 28, 2, p. 278-285 8 p.

Research output: Contribution to journalArticle

3 Scopus citations
2019
Open Access
2015

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

139 Scopus citations
2017

Mechanistic Study of Cp∗CoIII/RhIII-Catalyzed Directed C-H Functionalization with Diazo Compounds

Qu, S. & Cramer, C., Jan 20 2017, In : Journal of Organic Chemistry. 82, 2, p. 1195-1204 10 p.

Research output: Contribution to journalArticle

39 Scopus citations
2018

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
2016

A precise and scalable post-modification of mesoporous metal-organic framework NU-1000 via atomic layer deposition

Kim, I. S., Farha, O. K., Hupp, J. T., Gagliardi, L., Chapman, K. W., Cramer, C. J. & Martinson, A. B. F., Jan 1 2016, Atomic Layer Deposition Applications 12. Roozeboom, F., Elam, J. W., Dendooven, J., van der Straten, O., De Gendt, S., Liu, C. & Huffman, C. (eds.). 6 ed. Electrochemical Society Inc., p. 93-99 7 p. (ECS Transactions; vol. 75, no. 6).

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

4 Scopus citations
2018
Open Access
12 Scopus citations
2016

An Exceptionally Stable Metal-Organic Framework Supported Molybdenum(VI) Oxide Catalyst for Cyclohexene Epoxidation

Noh, H., Cui, Y., Peters, A. W., Pahls, D. R., Ortuno, M. A., Vermeulen, N. A., Cramer, C. J., Gagliardi, L., Hupp, J. T. & Farha, O. K., Nov 9 2016, In : Journal of the American Chemical Society. 138, 44, p. 14720-14726 7 p.

Research output: Contribution to journalArticle

117 Scopus citations
2017

Metal-Organic Framework Supported Cobalt Catalysts for the Oxidative Dehydrogenation of Propane at Low Temperature

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., Jan 25 2017, In : ACS Central Science. 3, 1, p. 31-38 8 p.

Research output: Contribution to journalArticle

Open Access
112 Scopus citations
2016

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

156 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

24 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

53 Scopus citations
2015

Destruction of chemical warfare agents using metal-organic frameworks

Mondloch, J. E., Katz, M. J., Isley, W. C., Ghosh, P., Liao, P., Bury, W., Wagner, G. W., Hall, M. G., Decoste, J. B., Peterson, G. W., Snurr, R. Q., Cramer, C. J., Hupp, J. T. & Farha, O. K., May 1 2015, In : Nature Materials. 14, 5, p. 512-516 5 p.

Research output: Contribution to journalArticle

407 Scopus citations
2018

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
2019

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