个人简介

University of Minnesota Postbaccalaureate, Graduate, and Professional Education Award 2005 Distinguished McKnight University Professor 2003–present John Simon Guggenheim Fellowship 2000 George W. Taylor Distinguished Research Award 1999 Fellow of the Minnesota Supercomputer Institute 1996–present Alfred P. Sloan Research Fellow 1996–1998 Hubert H. Humphrey Institute Policy Fellow 1996–1997 University of Minnesota McKnight Land-Grant Professor 1994–1996 8th Annual Army Materiel Command Outstanding Research Award 1992 Arthur S. Flemming Award 1991 Army Research and Development Achievement Award 1991

研究领域

Energy & Catalysis/Chemical Theory & Computation/Environmental & Green Chemistry

We develop and apply theoretical models in order to investigate phenomena of chemical, biological, and environmental interest. Current focus areas include (i) accounting for condensed-phase effects in quantum chemical calculations, (ii) calculation of accurate state-energy splittings in systems with narrow frontier orbital separations, (iii) characterization of organometallic systems with respect to catalytic structure and reactivity, and (iv) modeling the reactive conversion of crystalline gallazanes to gallium nitride.

近期论文

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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, in press. (abstract) 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 in press (doi:10.1021/jp506293w). (abstract) 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) 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) 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. (doi:10.1021/ct500763y). (abstract) 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. (doi:10.1038/nmat4238). (abstract) 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) 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) 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) 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) 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) 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) 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) 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) 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) 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) 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) 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) 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) 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)