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Publications for 2011-2015 Christopher J. Cramer

Numbering is chronological. Each number links to an abstract of the publication.

  1. Jones, C.; Schulten, C.; Fohlmeister, L.; Stasch, A.; Murray, K. S.; Moubaraki, B.; Kohl, S.; Ertem, M. Z.; Gagliardi, L.; Cramer, C. J. "Bulky Guanidinato Nickel(I) Complexes: Synthesis, Characterization, Isomerization and Reactivity Studies" Chem. Eur. J. 2011, 17, 1294 (doi:10.1002/chem.201002388). (abstract)

  2. Marlier, E. E.; Sadowsky, D.; Cramer, C. J.; McNeill, K. "Metal Ion Size and Coordination Mode in Complexes of a β-Diketiminate Ligand with Pendant Quinoline Arms" Inorg. Chim. Acta 2011, 369, 173 (doi:10.1016/j.ica.2010.12.021). (abstract)

  3. Skarpeli-Liati, M.; Turgeon, A.; Garr, A. N.; Arnold, W. A.; Cramer, C. J.; Hofstetter, T. B. "pH-Dependent Equilibrium Isotope Fractionation Associated with the Compound Specific Nitrogen and Carbon Isotope Analysis of Substituted Anilines by SPME-GC/IRMS" Anal. Chem. 2011, 83, 1641 (doi:10.1021/ac102667y). (abstract)

  4. Smith, E. L.; Sadowsky, D.; Cramer, C. J.; Phillips, J. A. "Structure, Bonding, and Energetic Properties of Nitrile-Borane Complexes: RCN-BH3" J. Phys. Chem. A 2011, 115, 1955 (doi:10.1021/jp106391c). (abstract)

  5. Tabuchi, K.; Sugimoto, H.; Kunishita, A.; Tano, T.; Fujieda, N.; Ertem, M. Z.; Cramer, C. J.; Itoh, S. "Reactions of Copper(II)-Phenol Systems with O2. Models for TPQ Biosynthesis in Copper Amine Oxidases" Inorg. Chem. 2011, 50, 1633 (doi:10.1021/ic101832c). (abstract)

  6. Ribeiro, R. F.; Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. "The Solvation, Partitioning, Hydrogen Bonding, and Dimerization of Nucleotide Bases: A Multifaceted Challenge for Quantum Chemistry" Phys. Chem. Chem. Phys. 2011, 13, 10908 (doi:10.1039/c0cp02784g). (abstract)

  7. Vlaisavljevich, B.; Miró, P.; Cramer, C. J.; Gagliardi, L.; Infante, I.; Liddle, S. T. "On the Nature of Actinide- and Lanthanide-Metal Bonds in Heterobimetallic Compounds" Chem. Eur. J. 2011, 17, 8424 (doi:10.1002/chem.201100774). (abstract)

  8. Skarpeli-Liati, M.; Jiskra, M.; Turgeon, A.; Garr, A. N.; Arnold, W. A.; Cramer, C. J.; Schwarzenbach, R. P.; Hofstetter, T. B. "Using Nitrogen Isotope Analysis to Investigate the Oxidation of Substituted Aromatic Amines" Environ. Sci. Technol. 2011, 45, 5596 (doi:10.1021/es200743t). (abstract)

  9. Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Guido, C. A.; Mennucci, B.; Scalmani, G.; Frisch, M. J. "Practical Computation of Electronic Excitation in Solution: Vertical Excitation Model" Chem. Sci. 2011, 2, 2143 (doi:10.1039/c1sc00313e). (abstract)

  10. Tano, T.; Ertem, M. Z.; Yamaguchi, S.; Kunishita, A.; Sugimoto, H.; Fujieda, N.; Ogura, T.; Cramer, C. J.; Itoh, S. "Reactivity of Copper(II)-alkylperoxo Complexes" Dalton Trans. 2011, 40, 10326 (doi:10.1039/c1dt10656b). (abstract)

  11. Olson, E. J.; Xiong, T. T.; Cramer, C. J.; Bühlmann, P. "Interaction of a Weakly Acidic Dinitroaromatic with Alkylamines: Avoiding the Meisenheimer Trap" J. Am. Chem. Soc. 2011, 133, 12858 (doi:10.1021/ja205156r). (abstract)

  12. Huff, G. S.; Doncheva, I. S.; Brinkley, D. W.; Angeles-Boza, A. M.; Mukherjee, A.; Cramer, C. J.; Roth, J. P. "Experimental and Computational Investigations of Oxygen Reactivity in a Heme and Tyrosyl Radical-containing Fatty Acid α-(Di)oxygenase" Biochemistry 2011, 50, 7375 (doi:10.1021/bi201016h). (abstract)

  13. Ribeiro, R. F.; Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. "Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation" J. Phys. Chem. B 2011, 115, 14556 (doi:10.1021/jp205508z). (abstract)

  14. Planas, N.; Ono, T.; Vaquer, L.; Miró, P.; Gagliardi, L.; Cramer, C. J.; Llobet, A. "Carbon Dioxide Reduction by Mononuclear Ruthenium Polypyridyl Complexes" Phys. Chem. Chem. Phys. 2011, 13, 19480 (doi:10.1039/c1cp22814e). (abstract)

  15. Sarangi, R.; Yang, L.; Winikoff, S. G.; Gagliardi, L.; Cramer, C. J.; Tolman, W. B.; Solomon, E. I. "X-ray Absorption Spectroscopic and Computational Investigation of a Possible S-S Interaction in the [Cu3S2]3+ Core" J. Am. Chem. Soc. 2011, 133, 17180 (doi:10.1021/ja111323m). (abstract)

  16. 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. "The Electronic Structure of Oxidized Complexes Derived from cis-[RuII(bpy)2(H2O)2]2+ and the Mechanism of Its Photoisomerization" Inorg. Chem. 2011, 50, 11134 (doi:10.1021/ic201686c). (abstract)

  17. Donoghue, P.; Tehranchi, J.; Cramer, C. J.; Sarangi, R.; Solomon, E. I.; Tolman, W. B. "Rapid C-H Bond Activation by a Monocopper(III)-Hydroxide Complex" J. Am. Chem. Soc. 2011, 133, 17602 (doi:10.1021/ja117882h). (abstract)

  18. Roeser, S.; Ertem, M. Z.; Cady, C.; Lomoth, R.; Benet-Buchholz, J.; Hammarström, L.; Cramer, C. J.; Llobet, A. "Synthesis, Structure, and Electronic Properties of RuN6 Dinuclear Ru-Hbpp Complexes" Inorg. Chem. 2012, 51, 320 (doi:10.1021/ic201668r). (abstract)

  19. French, A. D.; Johnson, G. P.; Cramer, C. J.; Csonka, G. I. "Conformational Analysis of Cellobiose by Electronic Structure Theories" Carbohydr. Res. 2012, 350, 68 (doi:10.1016/j.carres.2011.12.023). (abstract)

  20. Ertem, M. Z.; Gagliardi, L.; Cramer, C. J. "Quantum Chemical Characterization of the Mechanism of an Iron-based Water Oxidation Catalyst" Chem. Sci. 2012, 3, 1293 (doi:10.1039/c2sc01030e). (abstract)

  21. Marenich, A. V.; Jerome, S. V.; Cramer, C. J.; Truhlar, D. G. "Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases" J. Chem. Theor. Comput. 2012, 8, 527 (doi:10.1021/ct200866d). (abstract)

  22. Ertem, M. Z.; Cramer, C. J.; Himo, F.; Siegbahn, P. E. M. "N-O Bond Cleavage Mechanism(s) in Nitrous Oxide Reductase" J. Biol. Inorg. Chem. 2012, 17, 687 (doi:10.1007/s00775-012-0888-x). (abstract)

  23. Schwartz, K. R.; Chitta, R.; Bohnsack, J. N.; Ceckanowicz, D. J.; Miró, P.; Cramer, C. J.; Mann, K. R. "Effect of Axially Projected Oligothiophene Pendants and Nitro-Functionalized Diimine Ligands on the Lowest Excited State in Cationic Ir(III) bis-Cyclometalates" Inorg. Chem. 2012, 51, 5082 (doi:10.1021/ic202573y). (abstract)

  24. Marenich, A. V.; Ding, W.; Cramer, C. J.; Truhlar, D. G. "Resolution of a Challenge For Solvation Modeling: Calculation of Dicarboxylic Acid Dissociation Constants Using Mixed Discrete-Continuum Solvation Models" J. Phys. Chem. Lett. 2012, 3, 1437 (doi:10.1021/jz300416r). (abstract)

  25. Vlaisavljevich, B.; Miró, P.; Koballa, D.; Todorova, T.; Daly, S. R.; Girolami, G. S.; Cramer, C. J.; Gagliardi, L. "Volatility Differences in Actinide and Lanthanide N,N-Dimethylaminodiboranates as CVD Precursors: A DFT Study" J. Phys. Chem. C 2012, 116, 23194 (doi:10.1021/jp305691y). (abstract)

  26. Vigara, L.; Ertem, M. Z.; Planas, N.; Bozoglian, F.; Leidel, N.; Dau, H.; Haumann, M.; Gagliardi, L.; Cramer, C. J.; Llobet, A. "Experimental and Quantum Chemical Characterization of the Water Oxidation Cycle Catalyzed by [RuII(damp)(bpy)(H2O)]2+" Chem. Sci. 2012, 3, 2576 (doi:10.1039/c2sc20399e). (abstract)

  27. 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. "The Roles of Monomer Binding and Alkoxide Nucleophilicity in Aluminum-Catalyzed Polymerization of ε-Caprolactone" Macromolecules 2012, 45, 5387 (doi:10.1021/ma301130b). (abstract)

  28. Bernales, V. S.; Marenich, A. V.; Contreras, R.; Cramer, C. J.; Truhlar, D. G. "Quantum Mechanical Continuum Solvation Models for Ionic Liquids" J. Phys. Chem. B 2012, 116, 9122 (doi:10.1021/jp304365v). (abstract)

  29. Miró, P.; Ling, J.; Qiu, J.; Burns, P. C.; Gagliardi, L.; Cramer, C. J. "An Experimental and Computational Study of a New Wheel-shaped {[W5O21]3[(UVIO2)2(μ-O2)]3}30- Polyoxometalate" Inorg. Chem. 2012, 51, 8784 (doi:10.1021/ic3005536). (abstract)

  30. Jeanvoine, Y.; Miró, P.; Martelli, F.; Cramer, C. J.; Spezia, R. "Electronic Structure and Bonding of Lanthanoid(III) Carbonates" Phys. Chem. Chem. Phys. 2012, 14, 14822 (doi:10.1039/c2cp41996c). (abstract)

  31. Kunishita, A.; Ertem, M. Z.; Okubo, Y.; Tano, T.; Sugimoto, H.; Ohkubo, K.; Fujieda, N.; Fukuzumi, S.; Cramer, C. J.; Itoh, S. "Active Site Models for the CuA Site of Peptidylglycine α-Hydroxylating Monooxygenase and Dopamine β-Monooxygenase" Inorg. Chem. 2012, 51, 9465 (doi:10.1021/ic301272h). (abstract)

  32. Ertem, M. Z.; Cramer, C. J. "Quantum Chemical Characterization of the Mechanism of a Supported Cobalt-based Water Oxidation Catalyst" Dalton Trans. 2012, 41, 12213 (doi:10.1039/c2dt31871g). (abstract)

  33. Huber, C. J.; Anglin, T. C.; Jones, B. H.; Muthu, N.; Cramer, C. J.; Massari, A. M. "Vibrational Solvatochromism in Vaska's Complex Adducts" J. Phys. Chem. A 2012, 116, 9279 (doi:10.1021/jp3070536). (abstract)

  34. Martinez, H.; Miró, P.; Charbonneau, P.; Hillmyer, M. A.; Cramer, C. J. "Selectivity in Ring-opening Metathesis Polymerization of Z-Cyclooctenes Catalyzed by a Second-generation Grubbs Catalyst" ACS Catal. 2012, 2, 2547 (doi:10.1021/cs300549u). (abstract)

  35. Marenich, A. V.; Majumdar, A.; Lenz, M.; Cramer, C. J.; Truhlar, D. G. "Pourbaix Diagrams for Ruthenium-Based Water-Oxidation Catalysts by Density Functional Theory" Angew. Chem. Int. Ed. 2012, 51, 12810 (doi:10.1002/anie.201206012). (abstract)

  36. Miró, P.; Cramer, C. J. "Water Clusters to Nanodrops: A Tight-Binding Density Functional Study" Phys. Chem. Chem. Phys. 2013, 15, 1837 (doi:10.1039/c2cp43305b). (abstract)

  37. Miranda, M. O.; DePorre, Y.; Vazquez-Lima, H.; Johnson, M. A.; Marell, D. J.; Cramer, C. J.; Tolman, W. B. "Understanding the Mechanism of Polymerization of ε-Caprolactone Catalyzed by Aluminum Salen Complexes" Inorg. Chem. 2013, 52, 13692 (doi:10.1021/ic402255m). (abstract)

  38. Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. "Generalized Born Solvation Model SM12" J. Chem. Theor. Comput. 2013, 9, 609 (doi:10.1021/ct300900e). (abstract)

  39. Vlaisavljevich, B.; Miró, P.; Ma, D.; Sigmon, G. E.; Burns, P. C.; Cramer, C. J.; Gagliardi, L. "Synthesis and Characterization of the First 2D Neptunyl Structure Stabilized by Side-on Cation-Cation Interactions" Chem. Eur. J. 2013, 19, 2937 (doi:10.1002/chem.201204149). (abstract)

  40. Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. "Distributed Polarizability in Molecules" Chem. Sci. 2013, 4, 2349 (doi:10.1039/c3sc50242b). (abstract)

  41. Warner, E.; Cramer, C. J.; Campbell, S. A.; Gladfelter, W. L. "Atomic Layer Deposition of Zinc Oxide: Understanding the Reactions of Ozone with Diethylzinc" J. Vac. Sci. Technol. A 2013, 31, 041504 (doi:10.1116/1.4806800). (abstract)

  42. Hirahara, M.; Ertem, M. Z.; Komi, M.; Yamasaki, H.; Cramer, C. J.; Yagi, M. "Mechanisms Of Photoisomerization And Water-Oxidation Catalysis Of Mononuclear Ruthenium(II) Monoaquo Complexes" Inorg. Chem. 2013, 52, 6354 (doi:10.1021/ic400054k). (abstract)

  43. Tehranchi, J.; Donoghue, P. J.; Cramer, C. J.; Tolman, W. B. "Reactivity of (Dicarboxamide)MII–OH (M = Cu, Ni) Complexes — Reaction with Acetonitrile to Yield MII Cyanomethides" Eur. J. Inorg. Chem. 2013, 4077 (doi:10.1002/ejic.201300328). (abstract)

  44. Semrouni, D.; Isley, W., III; Clavaguéra, C.; Dognon, J.-P.; Cramer, C. J.; Gagliardi, L. "Ab initio extension of the AMOEBA polarizable force field to Fe2+" J. Chem. Theor. Comput. 2013, 9, 3062 (doi:10.1021/ct400237r). (abstract)

  45. Suess, A. M.; Ertem, M. Z.; Cramer, C. J.; Stahl, S. S. "Divergence between Organometallic and Single-Electron Transfer Mechanisms in Copper(II)-Mediated Aerobic C–H Oxidation" J. Am. Chem. Soc. 2013, 135, 9797 (doi:10.1021/ja4026424). (abstract)

  46. Ono, T.; Planas, N.; Miró, P.; Ertem, M. Z.; Escudero-Adán, E. C.; Benet-Buchholz, J.; Gagliardi, L.; Cramer, C. J.; Llobet, A. "Carbon Dioxide Reduction Catalyzed by Dinuclear Ruthenium Polypyridyl Complexes" ChemCatChem 2013, 5, 3897 (doi:10.1002/cctc.201300372). (abstract)

  47. Sadowsky, D.; McNeill, K.; Cramer, C. J. "Thermochemical Factors Affecting the Dehalogenation of Aromatics" Environ. Sci. Technol. 2013, 47, 14194 (doi:10.1021/es404033y). (abstract)

  48. McGrath, M. J.; Kuo, I.-F. W.; Ngouana, B. F.; Ghogumo, J. N.; Mundy, C. J.; Marenich, A. V.; Cramer, C. J.; Truhlar, D. G.; Siepmann, J. I. "Calculation of the free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models" Phys. Chem. Chem. Phys. 2013, 15, 13578 (doi:10.1039/c3cp51762d). (abstract)

  49. Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. "Uniform Treatment of Solute-Solvent Dispersion in the Ground and Excited Electronic States of the Solute Based on a Solvation Model with State-Specific Polarizability" J. Chem. Theor. Comput. 2013, 9, 3649 (doi:10.1021/ct400329u). (abstract)

  50. López, I.; Ertem, M. Z.; Maji, S.; Benet-Buchholz, J.; Keidel, A.; Kuhlmann, U.; Hildebrandt, P.; Cramer, C. J.; Batista, V. S.; Llobet, A. "A Self-improved Water Oxidation Catalyst; Is One Site Really Enough?" Angew. Chem. Int. Ed. 2014, 53, 205 (doi:10.1002/anie.201307509). (abstract)

  51. Planas, N.; Mondloch, J. E.; Tussupbayev, S.; Borycz, J.; Gagliardi, L.; Hupp, J. T.; Farha, O. K.; Cramer, C. J. "Defining the Proton Topology of the Zr6-Based Metal-Organic Framework NU-1000" J. Phys. Chem. Lett. 2014, 5, 3716 (doi:10.1021/jz501899j). (abstract)

  52. Miró, P.; Ertem, M. Z.; Gagliardi, L.; Cramer, C. J. "Quantum Chemical Characterization of Water Oxidation Catalysts" in Molecular Water Oxidation Catalysts, Llobet, A., Ed.; John Wiley & Sons: Chichester; 2014, p. 233. (abstract)

  53. Lee, K.; Isley, W. C., III; Dzubak, A. L.; Verma, P.; Stoneburner, S. J.; Lin, L.-C.; Howe, J. D.; Bloch, E. D.; Reed, D. A.; Hudson, M. R.; Brown, C. M.; Long, J. R.; Neaton, J. B.; Smit, B.; Cramer, C. J.; Truhlar, D. G.; Gagliardi, L. "Design of a metal-organic framework with enhanced back bonding for the separation of N2 and CH4" J. Am. Chem. Soc. 2014, 136, 698 (doi:10.1021/ja4102979). (abstract)

  54. Angeles-Boza, A. M.; Ertem, M. Z.; Sarma, R.; Ibañez, C. H.; Maji, S.; Llobet, A.; Cramer, C. J.; Roth, J. P. "Competitive Oxygen-18 Kinetic Isotope Effects Expose O–O Bond Formation in Water Oxidation Catalysis by Monomeric and Dimeric Ruthenium Complexes" Chem. Sci. 2014, 5, 1141 (doi:10.1039/c3sc51919h). (abstract)

  55. Meng, W.; League, A. B.; Ronson, T. K.; Clegg, J. K.; Isley, W. C., III; Semrouni, D.; Gagliardi, L.; Cramer, C. J.; Nitschke, J. R. "Empirical and Theoretical Insights into the Structural Features and Host-guest Chemistry of M8L4 Tube Architectures" J. Am. Chem. Soc. 2014, 136, 3972 (doi:10.1021/ja412964r). (abstract)

  56. Gao, J.; Jankiewicz, B. J.; Reece, J.; Sheng, H.; Cramer, C. J.; Nash, J. J.; Kenttämaa, H. I. "On the Factors that Control the Reactivity of meta-Benzynes" Chem. Sci. 2014, 5, 2205 (doi:10.1039/c4sc00194j). (abstract)

  57. Isley, W. C., III; Zarra, S.; Carlson, R. K.; Bilbeisi, R. A.; Ronson, T. K.; Nitschke, J. R.; Gagliardi, L.; Cramer, C. J. "Predicting paramagnetic 1H NMR chemical shifts and state-energy separations in spin-crossover host-guest systems" Phys. Chem. Chem. Phys. 2014, 16, 10620 (doi:10.1039/c4cp01478b). (abstract)

  58. Meyer, A. H.; Dybala-Defratyka, A.; Alaimo, P. J.; Geronimo, I.; Sanchez, A. D.; Cramer, C. J.; Elsner, M. "Cytochrome P450-Catalyzed Dealkylation of Atrazine by Rhodococcus sp. strain NI86/21 Involves Hydrogen Atom Transfer Rather Than Single Electron Transfer" Dalton Trans. 2014, 43, 12175 (doi:10.1039/c4dt00891j). (abstract)

  59. Halvagar, M. R.; Solntsev, P. V.; Lim, H.; Hedman, B.; Hodgson, K. O.; Solomon, E. I.; Cramer, C. J.; Tolman, W. B. "Hydroxo-Bridged Dicopper(II,III) and -(III,III) Complexes: Models for Putative Intermediates in Oxidation Catalysis" J. Am. Chem. Soc. 2014, 136, 7269 (doi:10.1021/ja503629r). (abstract)

  60. Winikoff, S. G.; Cramer, C. J. "Mechanistic Analysis of Water Oxidation Catalyzed by Mononuclear Copper in Aqueous Bicarbonate Solutions" Catal. Sci. Technol. 2014, 4, 2084 (doi:10.1039/c4cy00500g). (abstract)

  61. Marenich, A. V.; Ho, J.; Coote, M. L.; Cramer, C. J.; Truhlar, D. G. "Computational Electrochemistry: Prediction of Liquid-Phase Reduction Potentials" Phys. Chem. Chem. Phys. 2014, 16, 15068 (doi:10.1039/c4cp01572j). (abstract)

  62. Wrass, J. P.; Sadowsky, D.; Bloomgren, K. M.; Cramer, C. J.; Phillips, J. A. "Quantum Chemical and Matrix-IR Characterization of CH3CN-BCl3: A Complex Having Two Distinct Minima Along the B-N Bond Potential" Phys. Chem. Chem. Phys. 2014, 16, 16480 (doi:10.1039/c4cp01495b). (abstract)

  63. Sadowsky, D.; McNeill, K.; Cramer, C. J. "Dehalogenation of Aromatics by Nucleophilic Aromatic Substitution" Environ. Sci. Technol. 2014, 48, 10904 (doi:10.1021/es5028822). (abstract)

  64. Martinez, H.; Hillmyer, M. A.; Cramer, C. J. "Factors Controlling the Regio- and Stereoselectivity of the Ring-Opening Metathesis Polymerization of 3-Substituted Cyclooctenes by Monoaryloxide Pyrrolide Imido Alkylidene (MAP) Tungsten Catalysts" J. Org. Chem. 2014, 79, 11940 (doi:10.1021/jo501732q). (abstract)

  65. 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. "A Hafnium-based Metal-Organic Framework as an Efficient and Multi-functional Catalyst for Facile CO2 Fixation and Regioselective Epoxide Activations" J. Am. Chem. Soc. 2014, 136, 15861 (doi:10.1021/ja508626n). (abstract)

  66. Willoughby, P. H.; Niu, D.; Wang, T.; Haj, M. K.; Cramer, C. J.; Hoye, T. R. "On the Mechanism of the Reactions of Alcohols with o-Benzynes" J. Am. Chem. Soc. 2014, 136, 13657 (doi:10.1021/ja502595m). (abstract)

  67. Ronson, T. K.; League, A. B.; Gagliardi, L.; Cramer, C. J.; Nitschke, J. R. "Pyrene-Edged FeII4L6 Cages Adaptively Reconfigure during Guest Binding" J. Am. Chem. Soc. 2014, 136, 15615 (doi:10.1021/ja507617h). (abstract)

  68. Miró, P.; Vlaisavljevich, B.; Dzubak, A. L.; Hu, S.; Burns, P. C.; Cramer, C. J.; Spezia, R.; Gagliardi, L. "Uranyl-peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications" J. Phys. Chem. C 2014, 118, 24730 (doi:10.1021/jp504147s). (abstract)

  69. Ho, J.; Coote, M. L.; Cramer, C. J.; Truhlar, D. G. "Theoretical Calculation of Reduction Potentials" in Organic Electrochemistry, 5th Ed., Hammerich, O., Speiser, B., Eds.; CRC Press: Boca Raton, FL, 2015, 229. (doi:10.1201/b19122-8). (abstract)

  70. Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. "Electronic Absorption Spectra and Solvatochromic Shifts by the Vertical Excitation Model: Solvated Clusters and Molecular Dynamics Sampling" J. Phys. Chem. B 2015, 119, 958 (doi:10.1021/jp506293w). (abstract)

  71. 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.; Kus, T.; Landau, A.; Liu, J.; Proynov, E. I.; 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.; 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.; O'Neill, 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. "Advances in molecular quantum chemistry contained in the Q-Chem 4 program package" Mol. Phys. 2015, 113, 184 (doi:10.1080/00268976.2014.952696). (abstract)

  72. Semrouni, D.; Cramer, C. J.; Gagliardi, L. "AMOEBA Force Field Parameterization of the Azabenzenes" Theor. Chem. Acc. 2015, 134, 1590 (doi:10.1007/s00214-014-1590-6). (abstract)

  73. Tussupbayev, S.; Govind, N.; Lopata, K.; Cramer, C. J. "Comparison of real-time and linear-response time-dependent density functional theories for molecular chromophores ranging from sparse to high densities of states" J. Chem. Theor. Comput. 2015, 11, 1102 (doi:10.1021/ct500763y). (abstract)

  74. Mondloch, J. E.; Katz, M. J.; Isley, W. C., III; 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. "Decomposing Chemical Warfare Agents Utilizing Metal-Organic Frameworks" Nature Mater. 2015, 14, 512 (doi:10.1038/nmat4238). (abstract)

  75. Odoh, S. O.; Cramer, C. J.; Truhlar, D. G.; Gagliardi, L. "Quantum Chemical Characterization of the Properties and Reactivities of Metal Organic Frameworks" Chem. Rev. 2015, 115, 6051 (doi:10.1021/cr500551h). (abstract)

  76. Olson, E. J.; Isley, W. C.; Brennan, J. E.; Cramer, C. J.; Bühlmann, P. "Electrochemical Reduction of 2,4-Dinitrotoluene in Aprotic and pH-Buffered Media" J. Phys. Chem. C 2015, 119, 13088 (doi:10.1021/10.1021/acs.jpcc.5b02840). (abstract)

  77. Yang, D.; Odoh, S. O.; Wang, T. C.; Farha, O. K.; Hupp, J. T.; Cramer, C. J.; Gagliardi, L.; Gates, B. C. "Metal-organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-supported Iridium Complexes" J. Am. Chem. Soc. 2015, 137, 7391 (doi:10.1021/jacs.5b02956). (abstract)

  78. Hirahara, M.; Hakamata, T.; League, A. B.; Ertem, M. Z.; Takahashi, K.; Nagai, S.; Inaba, K.; Yamazaki, H.; Saito, K.; Yui, T.; Cramer, C. J.; Yagi, M. "Mechanisms and Factors Controlling Photoisomerization Equilibria, Ligand Exchange, and Water Oxidation Catalysis of Mononuclear Ruthenium(II) Complexes" Eur. J. Inorg. Chem. 2015, 3892 (doi:10.1002/ejic.201500642). (abstract)

  79. 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. "Targeted Single-site MOF Node Modification: Trivalent Metal Loading via Atomic Layer Deposition" Chem. Mater. 2015, 27, 4772 (doi:10.1021/acs.chemmater.5b01560). (abstract)

  80. Rivard, B. S.; Rogers, M. S.; Marell, D. J.; Neibergall, M. B.; Chakrabarty, S.; Cramer, C. J.; Lipscomb, J. D. "Rate-determining Attack on Substrate Precedes Rieske Cluster Oxidation during cis-Dihydroxylation by Benzoate Dioxygenase" Biochemistry 2015, 54, 4652 (doi:10.1021/acs.biochem.5b00573). (abstract)

  81. Li, G.; Govind, N.; Ratner, M. A.; Cramer, C. J.; Gagliardi, L. "Influence of coherent tunneling and incoherent hopping on the charge transfer mechanism in linear donor-bridge-acceptor systems" J. Phys. Chem. Lett. 2015, 6, 4889 (doi:10.1021/acs.jpclett.5b02154). (abstract)

  82. Wang, X.; Isley, W. C., III; Salido, S. I.; Sun, Z.; Song, L.; Cramer, C. J.; Dorn, H. C. "Enhancing and Predicting the Electron-Nuclear Scalar and Dipolar Interaction in Liquid State Dynamic Nuclear Polarization" Chem. Sci. 2015, 6, 6482 (doi:10.1039/c5sc02499d). (abstract)

  83. Fischer, S. A.; Cramer, C. J.; Govind, N. "Excited State Absorption from Real-Time Time-Dependent Density Functional Theory" J. Chem. Theor. Comput. 2015, 11, 4294 (doi:10.1021/acs.jctc.5b00473). (abstract)

  84. Marell, D. J.; Furan, L. R.; Woods, B. P.; Lei, X.; Bendelsmith, A. J.; Cramer, C. J.; Hoye, T. R.; Kuwata, K. T. "Mechanism of the Intramolecular Hexadehydro-Diels-Alder Reaction" J. Org. Chem. 2015, 80, 11744 (doi:10.1021/acs.joc.5b01356). (abstract)

  85. 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. "A Hafnium-Based Metal-Organic Framework as a Nature Inspired Tandem Reaction Catalyst" J. Am. Chem. Soc. 2015, 137, 13624 (doi:10.1021/jacs.5b08440). (abstract)

  86. Fortman, D. J.; Brutman, J. P.; Cramer, C. J.; Hillmyer, M. A.; Dichtel, W. R. "Mechanically Activated, Catalyst-Free Polyhydroxyurethane Vitrimers" Reaction Catalyst" J. Am. Chem. Soc. 2015, 137, 14019 (doi:10.1021/jacs.5b08084). (abstract)

  87. Smith, C. E.; Odoh, S. O.; Ghosh, S.; Gagliardi, L.; Cramer, C. J.; Frisbie, C. D. "Length Dependent Transport and Polaron Hopping Bottlenecks in Long Thiophene-Containing π-Conjugated Molecular Wires" J. Am. Chem. Soc. 2015, 137, 15732 (doi:10.1021/jacs.5b07400). (abstract)

  88. 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. "Single-site Organozirconium Polymerization Catalyst Embedded in a Metal–Organic Framework" J. Am. Chem. Soc. 2015, 137, 15680 (doi:10.1021/jacs.5b11350). (abstract)

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