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  • Chris Cramer
2013

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
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
2020

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
2012

Volatilities of actinide and lanthanide N, N -dimethylaminodiboranate chemical vapor deposition precursors: A DFT study

Vlaisavljevich, B., Miró, P., Koballa, D., Todorova, T. K., Daly, S. R., Girolami, G. S., Cramer, C. J. & Gagliardi, L., Nov 8 2012, In : Journal of Physical Chemistry C. 116, 44, p. 23194-23200 7 p.

Research output: Contribution to journalArticle

12 Scopus citations
2014

Empirical and theoretical insights into the structural features and host-guest chemistry of M8L4 tube architectures

Meng, W., League, A. B., Ronson, T. K., Clegg, J. K., Isley, W. C., Semrouni, D., Gagliardi, L., Cramer, C. J. & Nitschke, J. R., Mar 12 2014, In : Journal of the American Chemical Society. 136, 10, p. 3972-3980 9 p.

Research output: Contribution to journalArticle

19 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
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
2011

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
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
2014

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
2012

Erratum to Fifty years of TCA (Theor Chem Acc, (2012), 131, (1074), 10.1007/s00214-011-1074-x)

Cramer, C., May 24 2012, In : Theoretical Chemistry Accounts. 131, 6, 1 p.

Research output: Contribution to journalComment/debate

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

4 Scopus citations
2012

Electronic structure and bonding of lanthanoid(iii) carbonates

Jeanvoine, Y., Miró, P., Martelli, F., Cramer, C. & Spezia, R., Nov 21 2012, In : Physical Chemistry Chemical Physics. 14, 43, p. 14822-14831 10 p.

Research output: Contribution to journalArticle

21 Scopus citations
2016

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
2012

Quantum mechanical continuum solvation models for ionic liquids

Bernales, V. S., Marenich, A. V., Contreras, R., Cramer, C. J. & Truhlar, D. G., Aug 2 2012, In : Journal of Physical Chemistry B. 116, 30, p. 9122-9129 8 p.

Research output: Contribution to journalArticle

95 Scopus citations
2014

Mechanism of the reactions of alcohols with o-benzynes

Willoughby, P. H., Niu, D., Wang, T., Haj, M. K., Cramer, C. & Hoye, T. R., Oct 1 2014, In : Journal of the American Chemical Society. 136, 39, p. 13657-13665 9 p.

Research output: Contribution to journalArticle

47 Scopus citations
2016

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
2017

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
2015

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
2019
7 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

62 Scopus citations
2015

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

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
2014

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
2013

Divergence between organometallic and single-electron-transfer mechanisms in copper(II)-mediated aerobic c-h oxidation

Suess, A. M., Ertem, M. Z., Cramer, C. & Stahl, S. S., Jul 3 2013, In : Journal of the American Chemical Society. 135, 26, p. 9797-9804 8 p.

Research output: Contribution to journalArticle

321 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

26 Scopus citations
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

143 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
2014

Uranyl-peroxide nanocapsules in aqueous solution: Force field development and first applications

Miró, P., Vlaisavljevich, B., Dzubak, A. L., Hu, S., Burns, P. C., Cramer, C. J., Spezia, R. & Gagliardi, L., Oct 23 2014, In : Journal of Physical Chemistry C. 118, 42, p. 24730-24740 11 p.

Research output: Contribution to journalArticle

19 Scopus citations
2013

Generalized born solvation model SM12

Marenich, A. V., Cramer, C. & Truhlar, D. G., Jan 8 2013, In : Journal of Chemical Theory and Computation. 9, 1, p. 609-620 12 p.

Research output: Contribution to journalArticle

84 Scopus citations
2011

On the nature of actinide- and lanthanide-metal bonds in heterobimetallic compounds

Vlaisavljevich, B., Mirõ, P., Cramer, C. J., Gagliardi, L., Infante, I. & Liddle, S. T., Jul 18 2011, In : Chemistry - A European Journal. 17, 30, p. 8424-8433 10 p.

Research output: Contribution to journalArticle

76 Scopus citations
2020

Diels-Alder/Ene Reactivities of 2-(1′-Cycloalkenyl)thiophenes and 2-(1′-Cycloalkenyl)benzo[ b]thiophenes with N-Phenylmaleimides: Role of Cycloalkene Ring Size on Benzothiophene and Dibenzothiophene Product Distributions

Noland, W. E., Kumar, H. V., Reddi, Y., Cramer, C. J., Novikov, A. V., Kim, H., Zhu, Y., Chin, Y. C., Zhou, Y., Radakovic, P., Uprety, A., Xie, J. & Flick, G. C., Apr 17 2020, In : Journal of Organic Chemistry. 85, 8, p. 5265-5287 23 p.

Research output: Contribution to journalArticle

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., 2017, In : Dalton Transactions. 46, 38, p. 12971-12980 10 p.

Research output: Contribution to journalArticle

21 Scopus citations
2018
Open Access
12 Scopus citations
2011

Experimental and computational investigations of oxygen reactivity in a heme and tyrosyl radical-containing fatty acid α-(Di)oxygenase

Huff, G. S., Doncheva, I. S., Brinkley, D. W., Angeles-Boza, A. M., Mukherjee, A., Cramer, C. J. & Roth, J. P., Aug 30 2011, In : Biochemistry. 50, 34, p. 7375-7389 15 p.

Research output: Contribution to journalArticle

12 Scopus citations
2012

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
2014

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
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

10 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
2013

Synthesis and characterization of the first 2 D neptunyl structure stabilized by side-on cation-cation interactions

Vlaisavljevich, B., Mirõ, P., Ma, D., Sigmon, G. E., Burns, P. C., Cramer, C. J. & Gagliardi, L., Feb 25 2013, In : Chemistry - A European Journal. 19, 9, p. 2937-2941 5 p.

Research output: Contribution to journalArticle

13 Scopus citations

Thermochemical factors affecting the dehalogenation of aromatics

Sadowsky, D., McNeill, K. & Cramer, C., Dec 17 2013, In : Environmental Science and Technology. 47, 24, p. 14194-14203 10 p.

Research output: Contribution to journalArticle

21 Scopus citations
2014

Mechanistic analysis of water oxidation catalyzed by mononuclear copper in aqueous bicarbonate solutions

Winikoff, S. G. & Cramer, C., Aug 2014, In : Catalysis Science and Technology. 4, 8, p. 2484-2489 6 p.

Research output: Contribution to journalArticle

22 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
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

86 Scopus citations
2011

Reactions of copper(II)-phenol systems with O2: Models for TPQ biosynthesis in copper amine oxidases

Tabuchi, K., Ertem, M. Z., Sugimoto, H., Kunishita, A., Tano, T., Fujieda, N., Cramer, C. J. & Itoh, S., Mar 7 2011, In : Inorganic Chemistry. 50, 5, p. 1633-1647 15 p.

Research output: Contribution to journalArticle

16 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