Hoffmann, Roald - Cornell University - Department of Chemistry and Chemical Biology

研究领域

Our group looks at the electronic structure of molecules of any complexity, whether organic or inorganic, discrete molecular structures, or extended arrays in one, two, or three dimensions. We are interested in why they have the structures they do, how they might react, and whether they are stable or good conductors. In a collaboration with Neil Ashcroft in the Physics Department, we are especially interested in the behavior of matter, molecular and extended solids, under high pressure. In a collaboration with Stephen Lee, we looks at bonding in complex intermetallics.

近期论文

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Tuning Spin-States of Carbynes and Silylynes: A Long Jump with One Leg. T. Zang, H. Wang, Y. Lu, Y. Xie, H. Wang, H.F. Schaeffer III, N. Ananth, and R. Hoffmann. J. Am. Chem. Soc. 136, 13388-13398 (2014). Seeking Small Molecules for Singlet Fission: A Heteroatom Substitution Strategy. T. Zeng, N. Ananth, and R. Hoffmann. J. Am. Chem. Soc. 136, 12638-12647 (2014). Lithium Hydroxide, LiOH, at Elevated Densities. A. Herrmann, N. W. Ashcroft, and R. Hoffmann. J. Chem. Phys. 141, 024505 (2014). High Pressure Electrides: A Predictive Chemical and Physical Theory. M.-S. Miao and R. Hoffmann. Accts. Chem. Res. 47, 1311-1317 (2014). Solid Argon as a Possible Substrate for Quasi-freestanding Silicene. S. Sattar, R. Hoffmann, and U. Schwingenschlogl. New J. Phys. 16, 065001 (2014). Hydrostatic High-Pressure Studies to 25 GPa on the Model Superconducting Pnictide La Ru2P2. N. Foroozani, J. Lim, J. Schilling, R. Fotovat, C. Zheng, and R. Hoffmann. J. of Physics: Conference Series 500, 032007 (2014). The Low-Lying Electronic States of Pentacene and Their Roles in Singlet Fission. T. Zeng, R. Hoffmann, and N. Ananth. J. Am. Chem. Soc. 136, 5755-5764 (2014). Frontier Orbital Control of Molecular Conductance and Its Switching. Y. Tsuji and R. Hoffmann. Angew. Chem., Int. Ed. 53, 1-6 (2014). Silicon Monoxide at 1 atm and Elevated Pressures: Crystalline or Amorphous? K. AlKaabi, D. L. V. K. Prasad, P. Kroll, N. W. Ashcroft, and R. Hoffmann. J. Am. Chem. Soc. 136, 3410-3423 (2014). Theoretical Study of the Ground-state Structures and Properties of Niobium Hydrides under Pressure. G. Gao, R. Hoffmann, N. W. Ashcroft, H. Liu, A. Bergara, and Y. Ma. Phys. Rev. B 88, 184104 (2013). Isotopic Differentiation and Sublattice Melting in Dense Dynamic Ice. A. Hermann, N. W. Ashcroft, and R. Hoffmann. Phys. Rev. B 88, 214113 (2013). How to Make the σ0π2 Singlet the Ground State of Carbenes. B. Chen, A. Y. Rogachev, D. A. Hrovat, R. Hoffmann, and W. T. Borden. J. Am. Chem. Soc. 135, 13954-13964 (2013). The Unusual and the Expected in the Si/C Phase Diagram. G. Gao, N. W. Ashcroft, and R. Hoffmann. J. Am. Chem. Soc. 135, 11651-11656 (2013). Squaroglitter: A 3,4-connected Carbon Net. D. L. V. K. Prasad, M. J. Bucknum, and R. Hoffmann. J. Chem. Theor. Comput. 9, 3855-3859 (2013). Condensed Astatine: Monoatomic and Metallic. A. Hermann, R. Hoffmann, and N.W. Ashcroft. Physical Review Letters 111, 116404 (2013). The Close Relationship between the Crystal Structures of MO and MSO4 Compounds (M = Group 10, 11 or 12 Metal), and Predicted Structures for AuO and PTSO4. M. Derzsi, A. Hermann, R. Hoffmann, and W. Grochala. European Journal of Inorganic Chemistry 5094-5102 (2013). Hypervalent Compounds as Ligands: I3-anion with Transition Metal Pentacarbonyls. A. Rogachev and R. Hoffmann. Inorganic Chemistry 52, 7161-7171 (2013). Binary compounds of boron and beryllium: A rich structural arena with space for predictions. A. Hermann, N. W. Ashcroft, and R. Hoffmann. Chem.-Eur. J. 19, 4184–4197 (2013). Iodine (I2) as a Janus-Faced Ligand in Organometallics. A. Y. Rogachev and R. Hoffmann. J. Am. Chem. Soc. 135, 3262 (2013). Small but Strong Lessons from Chemistry for Nanoscience. R. Hoffmann. Angew. Chem. 52, 93 (2013).