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  • Chris Cramer

Ab initio extension of the AMOEBA polarizable force field to Fe 2+

Semrouni, D., Isley, W. C., Clavaguéra, C., Dognon, J. P., Cramer, C. J. & Gagliardi, L., Jul 9 2013, In : Journal of Chemical Theory and Computation. 9, 7, p. 3062-3071 10 p.

Research output: Contribution to journalArticle

24 Scopus citations

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

Active site models for the CuA site of peptidylglycine α-hydroxylating monooxygenase and dopamine β-monooxygenase

Kunishita, A., Ertem, M. Z., Okubo, Y., Tano, T., Sugimoto, H., Ohkubo, K., Fujieda, N., Fukuzumi, S., Cramer, C. & Itoh, S., Sep 3 2012, In : Inorganic Chemistry. 51, 17, p. 9465-9480 16 p.

Research output: Contribution to journalArticle

59 Scopus citations

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

1302 Scopus citations

A Hafnium-Based Metal-Organic Framework as a Nature-Inspired Tandem Reaction Catalyst

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., Oct 28 2015, In : Journal of the American Chemical Society. 137, 42, p. 13624-13631 8 p.

Research output: Contribution to journalArticle

82 Scopus citations

A hafnium-based metal-organic framework as an efficient and multifunctional catalyst for facile CO2 fixation and regioselective and enantioretentive epoxide activation

Beyzavi, M. H., Klet, R. C., Tussupbayev, S., Borycz, J., Vermeulen, N. A., Cramer, C. J., Stoddart, J. F., Hupp, J. T. & Farha, O. K., Nov 12 2014, In : Journal of the American Chemical Society. 136, 45, p. 15861-15864 4 p.

Research output: Contribution to journalArticle

299 Scopus citations

AMOEBA force field parameterization of the azabenzenes

Semrouni, D., Cramer, C. J. & Gagliardi, L., 2015, In : Theoretical Chemistry Accounts. 134, 1, 1590.

Research output: Contribution to journalArticle

6 Scopus citations

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

120 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
49 Scopus citations

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

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
13 Scopus citations

A self-improved water-oxidation catalyst: Is one site really enough?

Lõpez, I., Ertem, M. Z., Maji, S., Benet-Buchholz, J., Keidel, A., Kuhlmann, U., Hildebrandt, P., Cramer, C., Batista, V. S. & Llobet, A., Jan 3 2014, In : Angewandte Chemie - International Edition. 53, 1, p. 205-209 5 p.

Research output: Contribution to journalArticle

62 Scopus citations
Open Access
3 Scopus citations

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

45 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

23 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
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

Open Access
19 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

11 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

37 Scopus citations

Boosting Photoelectric Conductivity in Porphyrin-Based MOFs Incorporating C60

Pratik, S. M., Gagliardi, L. & Cramer, C. J., Jan 23 2020, In : Journal of Physical Chemistry C. 124, 3, p. 1878-1887 10 p.

Research output: Contribution to journalArticle

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

36 Scopus citations

Bulky guanidinato nickel(I) complexes: Synthesis, characterization, isomerization, and reactivity studies

Jones, C., Schulten, C., Fohlmeister, L., Stasch, A., Murray, K. S., Moubaraki, B., Kohl, S., Ertem, M. Z., Gagliardi, L. & Cramer, C. J., Jan 24 2011, In : Chemistry - A European Journal. 17, 4, p. 1294-1303 10 p.

Research output: Contribution to journalArticle

38 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

Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models

McGrath, M. J., Kuo, I. F. W., Ngouana W., B. F., Ghogomu, J. N., Mundy, C. J., Marenich, A. V., Cramer, C. J., Truhlar, D. G. & Siepmann, J. I., Aug 28 2013, In : Physical Chemistry Chemical Physics. 15, 32, p. 13578-13585 8 p.

Research output: Contribution to journalArticle

20 Scopus citations

Carbon dioxide reduction by mononuclear ruthenium polypyridyl complexes

Planas, N., Ono, T., Vaquer, L., Miró, P., Benet-Buchholz, J., Gagliardi, L., Cramer, C. J. & Llobet, A., Jan 1 2011, In : Physical Chemistry Chemical Physics. 13, 43, p. 19480-19484 5 p.

Research output: Contribution to journalArticle

18 Scopus citations

Carbon dioxide reduction catalyzed by dinuclear ruthenium polypyridyl complexes

Ono, T., Planas, N., Mirõ, P., Ertem, M. Z., Escudero-Adán, E. C., Benet-Buchholz, J., Gagliardi, L., Cramer, C. J. & Llobet, A., Dec 1 2013, In : ChemCatChem. 5, 12, p. 3897-3903 7 p.

Research output: Contribution to journalArticle

7 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

1 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
284 Scopus citations

Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally Assisted Polaron Tunneling

Taherinia, D., Smith, C. E., Ghosh, S., Odoh, S. O., Balhorn, L., Gagliardi, L., Cramer, C. J. & Frisbie, C. D., Apr 26 2016, In : ACS nano. 10, 4, p. 4372-4383 12 p.

Research output: Contribution to journalArticle

34 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

13 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
55 Scopus citations

Competitive oxygen-18 kinetic isotope effects expose O-O bond formation in water oxidation catalysis by monomeric and dimeric ruthenium complexes

Angeles-Boza, A. M., Ertem, M. Z., Sarma, R., Ibañez, C. H., Maji, S., Llobet, A., Cramer, C. & Roth, J. P., Mar 2014, In : Chemical Science. 5, 3, p. 1141-1152 12 p.

Research output: Contribution to journalArticle

30 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
48 Scopus citations

Computational electrochemistry: Prediction of liquid-phase reduction potentials

Marenich, A. V., Ho, J., Coote, M. L., Cramer, C. & Truhlar, D. G., Jul 2 2014, In : Physical Chemistry Chemical Physics. 16, 29, p. 15068-15106 39 p.

Research output: Contribution to journalArticle

218 Scopus citations

Computationally Guided Discovery of a Catalytic Cobalt-Decorated Metal-Organic Framework for Ethylene Dimerization

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., Oct 20 2016, In : Journal of Physical Chemistry C. 120, 41, p. 23576-23583 8 p.

Research output: Contribution to journalArticle

40 Scopus citations

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
8 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

22 Scopus citations
1 Scopus citations
Open Access
12 Scopus citations
7 Scopus citations

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

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

Conformational analysis of cellobiose by electronic structure theories

French, A. D., Johnson, G. P., Cramer, C. J. & Csonka, G. I., Mar 1 2012, In : Carbohydrate Research. 350, p. 68-76 9 p.

Research output: Contribution to journalArticle

39 Scopus citations

Construction of Pourbaix diagrams for ruthenium-based water-oxidation catalysts by density functional theory

Marenich, A. V., Majumdar, A., Lenz, M., Cramer, C. & Truhlar, D. G., Dec 14 2012, In : Angewandte Chemie - International Edition. 51, 51, p. 12810-12814 5 p.

Research output: Contribution to journalArticle

40 Scopus citations

Copper-catalysed benzylic C–H coupling with alcohols via radical relay enabled by redox buffering

Hu, H., Chen, S. J., Mandal, M., Pratik, S. M., Buss, J. A., Krska, S. W., Cramer, C. J. & Stahl, S. S., Apr 1 2020, In : Nature Catalysis. 3, 4, p. 358-367 10 p.

Research output: Contribution to journalArticle

2 Scopus citations

Cytochrome P450-catalyzed dealkylation of atrazine by Rhodococcus sp. strain NI86/21 involves hydrogen atom transfer rather than single electron transfer

Meyer, A. H., Dybala-Defratyka, A., Alaimo, P. J., Geronimo, I., Sanchez, A. D., Cramer, C. & Elsner, M., Aug 28 2014, In : Dalton Transactions. 43, 32, p. 12175-12186 12 p.

Research output: Contribution to journalArticle

24 Scopus citations