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Author

  • Chris Cramer
2011

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

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

Editorial

Cramer, C. J. & Truhlar, D. G., May 1 2011, In : Theoretical Chemistry Accounts. 129, 1, 1 p.

Research output: Contribution to journalEditorial

Electronic structure of oxidized complexes derived from cis-[Ru II(bpy) 2(H 2O) 2] 2+ and its photoisomerization mechanism

Planas, N., Vigara, L., Cady, C., Miró, P., Huang, P., Hammarström, L., Styring, S., Leidel, N., Dau, H., Haumann, M., Gagliardi, L., Cramer, C. J. & Llobet, A., Nov 7 2011, In : Inorganic chemistry. 50, 21, p. 11134-11142 9 p.

Research output: Contribution to journalArticle

45 Scopus citations

Erratum: On the nature of actinide-and lanthanide-metal bonds in heterobimetallic compounds (Chemistry - A European Journal (2011) 17)

Vlaisavljevich, B., Miró, P., Cramer, C. J., Gagliardi, L., Infante, I. & Liddle, S. T., Jul 25 2011, In : Chemistry - A European Journal. 17, 31, 1 p.

Research output: Contribution to journalComment/debate

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

Interaction of a weakly acidic dinitroaromatic with alkylamines: Avoiding the Meisenheimer trap

Olson, E. J., Xiong, T. T., Cramer, C. & Buhlmann, P., Aug 17 2011, In : Journal of the American Chemical Society. 133, 32, p. 12858-12865 8 p.

Research output: Contribution to journalArticle

23 Scopus citations

Metal ion size and coordination mode in complexes of a β-diketiminate ligand with pendant quinoline arms

Marlier, E. E., Sadowsky, D., Cramer, C. J. & McNeill, K., Apr 15 2011, In : Inorganica Chimica Acta. 369, 1, p. 173-179 7 p.

Research output: Contribution to journalArticle

7 Scopus citations

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

75 Scopus citations

PH-dependent equilibrium isotope fractionation associated with the compound specific nitrogen and carbon isotope analysis of substituted anilines by SPME-GC/IRMS

Skarpeli-Liati, M., Turgeon, A., Garr, A. N., Arnold, B., Cramer, C. & Hofstetter, T. B., Mar 1 2011, In : Analytical chemistry. 83, 5, p. 1641-1648 8 p.

Research output: Contribution to journalArticle

36 Scopus citations

Practical computation of electronic excitation in solution: Vertical excitation model

Marenich, A. V., Cramer, C. J., Truhlar, D. G., Guido, C. A., Mennucci, B., Scalmani, G. & Frisch, M. J., Nov 2011, In : Chemical Science. 2, 11, p. 2143-2161 19 p.

Research output: Contribution to journalArticle

139 Scopus citations

Rapid C-H bond activation by a monocopper(III)-hydroxide complex

Donoghue, P. J., Tehranchi, J., Cramer, C. J., Sarangi, R., Solomon, E. I. & Tolman, W. B., Nov 9 2011, In : Journal of the American Chemical Society. 133, 44, p. 17602-17605 4 p.

Research output: Contribution to journalArticle

120 Scopus citations

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

Reactivity of copper(ii)-alkylperoxo complexes

Tano, T., Ertem, M. Z., Yamaguchi, S., Kunishita, A., Sugimoto, H., Fujieda, N., Ogura, T., Cramer, C. J. & Itoh, S., Oct 28 2011, In : Dalton Transactions. 40, 40, p. 10326-10336 11 p.

Research output: Contribution to journalArticle

35 Scopus citations

Structure, bonding, and energetic properties of nitrile-borane complexes: RCN-BH3

Smith, E. L., Sadowsky, D., Cramer, C. J. & Phillips, J. A., Mar 17 2011, In : Journal of Physical Chemistry A. 115, 10, p. 1955-1963 9 p.

Research output: Contribution to journalArticle

25 Scopus citations

The solvation, partitioning, hydrogen bonding, and dimerization of nucleotide bases: A multifaceted challenge for quantum chemistry

Ribeiro, R. F., Marenich, A. V., Cramer, C. J. & Truhlar, D. G., Jun 21 2011, In : Physical Chemistry Chemical Physics. 13, 23, p. 10908-10922 15 p.

Research output: Contribution to journalArticle

33 Scopus citations

Use of solution-phase vibrational frequencies in continuum models for the free energy of solvation

Ribeiro, R. F., Marenich, A. V., Cramer, C. J. & Truhlar, D. G., Dec 15 2011, In : Journal of Physical Chemistry B. 115, 49, p. 14556-14562 7 p.

Research output: Contribution to journalArticle

437 Scopus citations

Using nitrogen isotope fractionation to assess the oxidation of substituted anilines by manganese oxide

Skarpeli-Liati, M., Jiskra, M., Turgeon, A., Garr, A. N., Arnold, W. A., Cramer, C. J., Schwarzenbach, R. P. & Hofstetter, T. B., Jul 1 2011, In : Environmental Science and Technology. 45, 13, p. 5596-5604 9 p.

Research output: Contribution to journalArticle

28 Scopus citations

X-ray absorption spectroscopic and computational investigation of a possible S⋯S interaction in the [Cu 3S 2] 3+ core

Sarangi, R., Yang, L., Winikoff, S. G., Gagliardi, L., Cramer, C. J., Tolman, W. B. & Solomon, E. I., Nov 2 2011, In : Journal of the American Chemical Society. 133, 43, p. 17180-17191 12 p.

Research output: Contribution to journalArticle

27 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
279 Scopus citations

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

Effect of axially projected oligothiophene pendants and nitro-functionalized diimine ligands on the lowest excited state in cationic Ir(III) bis-cyclometalates

Schwartz, K. R., Chitta, R., Bohnsack, J. N., Ceckanowicz, D. J., Miró, P., Cramer, C. J. & Mann, K. R., May 7 2012, In : Inorganic Chemistry. 51, 9, p. 5082-5094 13 p.

Research output: Contribution to journalArticle

27 Scopus citations

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

20 Scopus citations

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

Experimental and computational study of a new wheel-shaped {[W 5O 21] 3[(U VIO 2) 2(μ-O 2)] 3} 30- polyoxometalate

Miró, P., Ling, J., Qiu, J., Burns, P. C., Gagliardi, L. & Cramer, C. J., Aug 20 2012, In : Inorganic Chemistry. 51, 16, p. 8784-8790 7 p.

Research output: Contribution to journalArticle

30 Scopus citations

Experimental and quantum chemical characterization of the water oxidation cycle catalysed by [RuII(damp)(bpy)(H2O)]2+

Vigara, L., Ertem, M. Z., Planas, N., Bozoglian, F., Leidel, N., Dau, H., Haumann, M., Gagliardi, L., Cramer, C. J. & Llobet, A., Aug 1 2012, In : Chemical Science. 3, 8, p. 2576-2586 11 p.

Research output: Contribution to journalArticle

75 Scopus citations

N-O bond cleavage mechanism(s) in nitrous oxide reductase

Ertem, M. Z., Cramer, C., Himo, F. & Siegbahn, P. E. M., Jun 1 2012, In : Journal of Biological Inorganic Chemistry. 17, 5, p. 687-698 12 p.

Research output: Contribution to journalArticle

21 Scopus citations

Quantum chemical characterization of the mechanism of an iron-based water oxidation catalyst

Ertem, M. Z., Gagliardi, L. & Cramer, C. J., Apr 2012, In : Chemical Science. 3, 4, p. 1293-1299 7 p.

Research output: Contribution to journalArticle

87 Scopus citations

Quantum chemical characterization of the mechanism of a supported cobalt-based water oxidation catalyst

Ertem, M. Z. & Cramer, C. J., Oct 21 2012, In : Dalton Transactions. 41, 39, p. 12213-12219 7 p.

Research output: Contribution to journalArticle

38 Scopus citations

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

92 Scopus citations
65 Scopus citations

Roles of monomer binding and alkoxide nucleophilicity in aluminum-catalyzed polymerization of ε - Caprolactone

Ding, K., Miranda, M. O., Moscato-Goodpaster, B., Ajellal, N., Breyfogle, L. E., Hermes, E. D., Schaller, C. P., Roe, S. E., Cramer, C. J., Hillmyer, M. A. & Tolman, W. B., Jul 10 2012, In : Macromolecules. 45, 13, p. 5387-5396 10 p.

Research output: Contribution to journalArticle

55 Scopus citations

Selectivity in ring-opening metathesis polymerization of Z-cyclooctenes catalyzed by a second-generation grubbs catalyst

Martinez, H., Miró, P., Charbonneau, P., Hillmyer, M. A. & Cramer, C. J., Dec 7 2012, In : ACS Catalysis. 2, 12, p. 2547-2556 10 p.

Research output: Contribution to journalArticle

35 Scopus citations

Synthesis, structure, and electronic properties of RuN 6 dinuclear Ru-Hbpp complexes

Roeser, S., Ertem, M. Z., Cady, C., Lomoth, R., Benet-Buchholz, J., Hammarström, L., Sarkar, B., Kaim, W., Cramer, C. J. & Llobet, A., Jan 2 2012, In : Inorganic chemistry. 51, 1, p. 320-327 8 p.

Research output: Contribution to journalArticle

28 Scopus citations

Vibrational solvatochromism in Vaska's complex adducts

Huber, C. J., Anglin, T. C., Jones, B. H., Muthu, N., Cramer, C. J. & Massari, A. M., Sep 20 2012, In : Journal of Physical Chemistry A. 116, 37, p. 9279-9286 8 p.

Research output: Contribution to journalArticle

17 Scopus citations

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
2013

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
9 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 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

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

317 Scopus citations

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

82 Scopus citations

Mechanisms of photoisomerization and water-oxidation catalysis of mononuclear ruthenium(II) monoaquo complexes

Hirahara, M., Ertem, M. Z., Komi, M., Yamazaki, H., Cramer, C. & Yagi, M., Jun 3 2013, In : Inorganic Chemistry. 52, 11, p. 6354-6364 11 p.

Research output: Contribution to journalArticle

46 Scopus citations

Reactivity of (dicarboxamide)Mii-OH (M = Cu, Ni) complexes - Reaction with acetonitrile to yield Mii-cyanomethides

Tehranchi, J., Donoghue, P. J., Cramer, C. & Tolman, W. B., Oct 31 2013, In : European Journal of Inorganic Chemistry. 22-23, p. 4077-4084 8 p.

Research output: Contribution to journalArticle

28 Scopus citations

Reduced and quenched polarizabilities of interior atoms in molecules

Marenich, A. V., Cramer, C. & Truhlar, D. G., May 7 2013, In : Chemical Science. 4, 6, p. 2349-2356 8 p.

Research output: Contribution to journalArticle

47 Scopus citations

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

12 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