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  • Chris Cramer
2016

Efficient Hydrosilylation of Acetophenone with a New Anthraquinonic Amide-Based Iron Precatalyst

Raya-Barón, Á., Ortuño, M. A., Oña-Burgos, P., Rodríguez-Diéguez, A., Langer, R., Cramer, C., Kuzu, I. & Fernández, I., Dec 27 2016, In : Organometallics. 35, 24, p. 4083-4089 7 p.

Research output: Contribution to journalArticle

12 Scopus citations
2017

The role of ligand redox non-innocence in ring-opening polymerization reactions catalysed by bis(imino)pyridine iron alkoxide complexes

Delle Chiaie, K. R., Biernesser, A. B., Ortuño, M. A., Dereli, B., Iovan, D. A., Wilding, M. J. T., Li, B., Cramer, C. & Byers, J. A., Jan 1 2017, In : Dalton Transactions. 46, 38, p. 12971-12980 10 p.

Research output: Contribution to journalArticle

20 Scopus citations
2019
6 Scopus citations
2016

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

24 Scopus citations

Calcium vapor adsorption on the metal-organic framework NU-1000: Structure and energetics

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., Aug 4 2016, In : Journal of Physical Chemistry C. 120, 30, p. 16850-16862 13 p.

Research output: Contribution to journalArticle

10 Scopus citations

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
2018

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
Open Access
12 Scopus citations
2016

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

85 Scopus citations
2015

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

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

18 Scopus citations
2017

Mechanism of the Polymerization of rac-Lactide by Fast Zinc Alkoxide Catalysts

Stasiw, D., Luke, A. M., Rosen, T., League, A. B., Mandal, M., Neisen, B. D., Cramer, C., Kol, M. & Tolman, W. B., Nov 20 2017, In : Inorganic Chemistry. 56, 22, p. 14366-14372 7 p.

Research output: Contribution to journalArticle

20 Scopus citations
2016

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
9 Scopus citations
2017
Open Access
32 Scopus citations
2018

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
45 Scopus citations
2017

Multireference Electronic Structures of Fe-Pyridine(diimine) Complexes over Multiple Oxidation States

Ortuno Maqueda, M. A. & Cramer, C., Aug 10 2017, In : Journal of Physical Chemistry A. 121, 31, p. 5932-5939 8 p.

Research output: Contribution to journalArticle

10 Scopus citations
2016

Erratum: A Hafnium-Based Metal-Organic Framework as a Nature-Inspired Tandem Reaction Catalyst (Journal of the American Chemical Society (2015) 137 (13624-13631) DOI: 10.1021/jacs.5b08440)

Beyzavi, M. H., Vermeulen, N. A., Howarth, A. J., Tussupbayev, S., League, A. B., Schweitzer, N. M., Gallagher, J. R., Platero-Prats, A. E., Hafezi, N., Sarjeant, A. A., Miller, J. T., Chapman, K. W., Stoddart, J. F., Cramer, C. J., Hupp, J. T. & Farha, O. K., Mar 9 2016, In : Journal of the American Chemical Society. 138, 9, 1 p.

Research output: Contribution to journalComment/debate

Open Access
3 Scopus citations
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

26 Scopus citations
2017

Hydrogenative Carbon Dioxide Reduction Catalyzed by Mononuclear Ruthenium Polypyridyl Complexes: Discerning between Electronic and Steric Effects

Ono, T., Qu, S., Gimbert-Surinach, C., Johnson, M. A., Marell, D. J., Benet-Buchholz, J., Cramer, C. J. & Llobet, A., Sep 1 2017, In : ACS Catalysis. 7, 9, p. 5932-5940 9 p.

Research output: Contribution to journalArticle

7 Scopus citations
2015

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Shao, Y., Gan, Z., Epifanovsky, E., Gilbert, A. T. B., Wormit, M., Kussmann, J., Lange, A. W., Behn, A., Deng, J., Feng, X., Ghosh, D., Goldey, M., Horn, P. R., Jacobson, L. D., Kaliman, I., Khaliullin, R. Z., Kus̈, T., Landau, A., Liu, J., Proynov, E. I. & 137 others, Rhee, Y. M., Richard, R. M., Rohrdanz, M. A., Steele, R. P., Sundstrom, E. J., Woodcock, H. L., Zimmerman, P. M., Zuev, D., Albrecht, B., Alguire, E., Austin, B., Beran, G. J. O., Bernard, Y. A., Berquist, E., Brandhorst, K., Bravaya, K. B., Brown, S. T., Casanova, D., Chang, C. M., Chen, Y., Chien, S. H., Closser, K. D., Crittenden, D. L., Diedenhofen, M., Distasio, R. A., Do, H., Dutoi, A. D., Edgar, R. G., Fatehi, S., Fusti-Molnar, L., Ghysels, A., Golubeva-Zadorozhnaya, A., Gomes, J., Hanson-Heine, M. W. D., Harbach, P. H. P., Hauser, A. W., Hohenstein, E. G., Holden, Z. C., Jagau, T. C., Ji, H., Kaduk, B., Khistyaev, K., Kim, J., Kim, J., King, R. A., Klunzinger, P., Kosenkov, D., Kowalczyk, T., Krauter, C. M., Lao, K. U., Laurent, A. D., Lawler, K. V., Levchenko, S. V., Lin, C. Y., Liu, F., Livshits, E., Lochan, R. C., Luenser, A., Manohar, P., Manzer, S. F., Mao, S. P., Mardirossian, N., Marenich, A. V., Maurer, S. A., Mayhall, N. J., Neuscamman, E., Oana, C. M., Olivares-Amaya, R., Oneill, D. P., Parkhill, J. A., Perrine, T. M., Peverati, R., Prociuk, A., Rehn, D. R., Rosta, E., Russ, N. J., Sharada, S. M., Sharma, S., Small, D. W., Sodt, A., Stein, T., Stück, D., Su, Y. C., Thom, A. J. W., Tsuchimochi, T., Vanovschi, V., Vogt, L., Vydrov, O., Wang, T., Watson, M. A., Wenzel, J., White, A., Williams, C. F., Yang, J., Yeganeh, S., Yost, S. R., You, Z. Q., Zhang, I. Y., Zhang, X., Zhao, Y., Brooks, B. R., Chan, G. K. L., Chipman, D. M., Cramer, C. J., Goddard, W. A., Gordon, M. S., Hehre, W. J., Klamt, A., Schaefer, H. F., Schmidt, M. W., Sherrill, C. D., Truhlar, D. G., Warshel, A., Xu, X., Aspuru-Guzik, A., Baer, R., Bell, A. T., Besley, N. A., Chai, J. D., Dreuw, A., Dunietz, B. D., Furlani, T. R., Gwaltney, S. R., Hsu, C. P., Jung, Y., Kong, J., Lambrecht, D. S., Liang, W., Ochsenfeld, C., Rassolov, V. A., Slipchenko, L. V., Subotnik, J. E., Van Voorhis, T., Herbert, J. M., Krylov, A. I., Gill, P. M. W. & Head-Gordon, M., Jan 17 2015, In : Molecular Physics. 113, 2, p. 184-215 32 p.

Research output: Contribution to journalArticle

1280 Scopus citations
2016

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
2017

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

22 Scopus citations
2019

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

6 Scopus citations
2017

Why so slow? Mechanistic insights from studies of a poor catalyst for polymerization of ϵ-Caprolactone

Stasiw, D., Mandal, M., Neisen, B. D., Mitchell, L., Cramer, C. & Tolman, W. B., Jan 17 2017, In : Inorganic Chemistry. 56, 2, p. 725-728 4 p.

Research output: Contribution to journalArticle

11 Scopus citations
2019

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

11 Scopus citations
14 Scopus citations

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
12 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

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
2018

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

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

23 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
2018

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
2019

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
2017

Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium

Spivak, M., Vogiatzis, K. D., Cramer, C. J., Graaf, C. D. & Gagliardi, L., Mar 2 2017, In : Journal of Physical Chemistry A. 121, 8, p. 1726-1733 8 p.

Research output: Contribution to journalArticle

10 Scopus citations
2018

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
2019

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. J. & Farha, O. K., Jan 1 2019, In : ACS Catalysis. p. 5383-5390 8 p.

Research output: Contribution to journalArticle

10 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
114 Scopus citations
2016

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

55 Scopus citations
2015

Excited State Absorption from Real-Time Time-Dependent Density Functional Theory

Fischer, S. A., Cramer, C. & Govind, N., Sep 8 2015, In : Journal of Chemical Theory and Computation. 11, 9, p. 4294-4303 10 p.

Research output: Contribution to journalArticle

36 Scopus citations
2018

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
48 Scopus citations
2017

Partial Fluorination as a Strategy for Crystal Engineering of Rubrene Derivatives

Ogden, W. A., Ghosh, S., Bruzek, M. J., Mcgarry, K. A., Balhorn, L., Young, V., Purvis, L. J., Wegwerth, S. E., Zhang, Z., Serratore, N. A., Cramer, C. J., Gagliardi, L. & Douglas, C. J., Feb 1 2017, In : Crystal Growth and Design. 17, 2, p. 643-658 16 p.

Research output: Contribution to journalArticle

10 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
Open Access
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

40 Scopus citations

Excited-state absorption in tetrapyridyl porphyrins: Comparing real-time and quadratic-response time-dependent density functional theory

Bowman, D. N., Asher, J. C., Fischer, S. A., Cramer, C. & Govind, N., Jan 1 2017, In : Physical Chemistry Chemical Physics. 19, 40, p. 27452-27462 11 p.

Research output: Contribution to journalArticle

7 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
2015

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
2018

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

56 Scopus citations
2019

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