Articles 2000 - 2009
The following articles were published between 2000 and 2009
Tungsten-Doped Titanium Dioxide in the Rutile Structure: Theoretical Considerations. M. Aryampour, R. Hoffmann, and F. J. DiSalvo. Chem. Mater. 21, 1627-1635 (2009).
The Contributions of Through-Bond Interactions to the Singlet-Triplet Energy Difference in 1,3-Dehydrobenzene, H. Wei,, D. A. Hrovat, Y. R. Mo, R. Hoffmann, and W. Thatcher Borden, J. Amer. Chem. Soc. 113, 10351-10358 (2009).
Tuning of Metal-Metal Bonding by Counterion Size in Hypothetical AeTiO2 Compounds, X.-D. Wen, T. J. Cahill, R. Hoffman, and A. Miura, J. Am. Chem. Soc. 131, 14632-14633 (2009).
A Molecular Perspective on Lithium-Ammonia Solutions, E. Zurek, P. P. Edwards, and R. Hoffmann, Angewandte Chem., 48, 8198-8232 (2009).
A Little Bit of Lithium Does a Lot for Hydrogen, E. Zurek, R. Hoffmann, N. W. Ashcroft, A. R. Oganov and A. O. Lyakhov, Proc. Natl. Acad. Sci. USA, 106, 17640-17643 (2009).
A Bonding Quandary: A Demonstration of the Fact That Scientists Are Not Born With Logic, S. Alvarez, R. Hoffmann and C. Mealli, Chem. Eur. J., 15(34), 8358-8373 (2009).
Large-Scale Soft Colloidal Template Synthesis of 1.4 nm-Thick CdSe Nanosheets, J. S. Son, X.-D. Wen, J. Joo, J. Chae, S.-I. Baek, J. H. Kim, K. An, J. H. Yu, S. G. Kwon, S.-H. Choi, Z. Wang, Y.-W. Kim, Y. Kuk, R. Hoffmann, and T. Hyeon, Angew. Chem., Int. Ed., 48, 6861-6864 (2009).
Element Lines: Bonding in the Ternary Gold Polyphosphides, Au2MP2 with M = Pb, Tl, or Hg, X.-D. Wen, T. J. Cahill, and R. Hoffmann, J. Am. Chem. Soc., 131, 2199-2207 (2009).
"Half Bonds" in an Unusual Coordinated S42- Rectangle, A. Poduska, R. Hoffmann, A. Ienco and C. Mealli, Chem. Asian J., 4, 302-313 (2009).
Group 12 Dihalides: Structural Predilections from Gases to Solids, K. J. Donald, M. Hargittai and R. Hoffmann, Chem. Eur. J., 15, 158-177 (2009).
Parallel Disulfido Bridges in Bi- and Poly-Nuclear Transition Metal Compounds: Bonding Flexibility induced by Redox Chemistry, C. Mealli, A. Ienco, A. Messaoudi, A. Poduska, and R. Hoffmann. Inorganica Chimica Acta, 361, 3631-3637 (2008).
Emergent Reduction of Electronic State Dimensionality in Dense Ordered Be-Li Alloys, J. Feng, R. Hennig, N.W. Ashcroft and R. Hoffmann, Nature 451, 445-448 (2008).
S42- Rings, Disulfides, and Sulfides in Transition Metal Complexes: The Subtle Interplay of Oxidation and Structure, C. Meali, A. Ienco, A. Poduska and R. Hoffmann, Angew. Chem. 47, 2864-2868 (2008).
Electronic Effects in CO Chemisorption on Pt-Pb Intermetallic Surfaces: A Theoretical Study. C. Ranjan, R. Hoffmann, F. J. DiSalvo, H. D. Abruña, J. Phys. Chem. C 111, 17357-17369 (2007).
A Quantum Mechanically Guided View of Mg44Rh7, R. F. Berger, S. Lee and R. Hoffmann, Chem. Eur. J., 13, 7852-7863 (2007).
The Many Ways to Have a Quintuple Bond, G. Merino, K.J. Donald, J. D'Acchioli and R. Hoffmann, J. Am. Chem. Soc., 129, 15295-15302 (2007).
A Pnictogen of Peculiar Posture, A. Poduska and R. Hoffmann, Inorg. Chem. 46, 9146-9154 (2007).
Theoretical Indications of Singular Structural and Electronic Features of Laves-Phase CaLi2 Under Pressure, J. Feng, N. W. Ashcroft and R. Hoffmann, Phys. Rev. Letters, 98(24), 247002 (2007).
Tuning the Bergman Cyclization by Introduction of Metal Fragments at Various Positions of the Enediyne. MetallaBergman Cyclizations. E. Brzostowska Greer and R. Hoffmann, J. Am. Chem. Soc., 129, 4401-4409 (2007).
The Chemical Imagination at Work in Very Tight Places, W. Grochala, R. Hoffmann, J. Feng and N.W. Ashcroft, Angewandte Chemie, 46(20), 3620-3642 (2007).
Interpenetrating Covalent and Nonpolar Sublattices in Intermetallics: The NaCd2 Structure, D.C. Frederickson , S. Lee and R. Hoffmann, Angewandte Chemie, 46(12), 1958-1976 (2007).
Structure and Bonding in Boron Carbide: The Invincibility of Imperfections, M.M. Balakrishnaraajan, P.D. Pancharatna and R. Hoffmann, New Journal of Chemistry, 31(4), 473-485 (2007).
Towards Superconductivity in Hydrides: Computational Studies of Two Hypothetical Ternary Compounds, YbIIBeH4 and Cs3YbIIIH6, T. Jaron, W. Grochala, and R. Hoffmann, J. Molec. Modeling 13, 769-774 (2007).
Solid Memory: Structural Preferences in Group 2 Dihalide Monomers, Dimers and Solids, K. J. Donald and R. Hoffmann, J. Am. Chem. Soc. 128(34), 11236-11249 (2006).
Theoretical Studies on Doubly and Triply Linked Polymers of Ge9 Clusters, P.D. Pancharatna and R. Hoffmann, Inorganica Chimica Acta 359, 3776-3784 (2006).
Snakes and Ladders: The Sigmatropic Shiftamer Concept, D. J. Tantillo and R. Hoffmann, Accounts of Chem. Research 39(7), 477-486 (2006).
Prediction of Thermodynamic Stability and Electronic Structure of Novel Ternary Lanthanide Hydrides, T. Jaron, W. Grochala, and R. Hoffmann, J. Mater. Chem., 16, 1154-1160 (2006).
Structures and Potential Superconductivity in SiH4 at High Pressure: En Route to "Metallic Hydrogen," J. Feng, W. Grochala, T. Jar__n, R. Hoffmann, A. Bergera, and N.W. Ashcroft, Physical Review Letters, 96, 017006 1-3 (2006).
Oxygen Interstitials in Superconducting La2CuO4: Their Valence State and Role, K. H. Lee and R. Hoffmann, J. Phys. Chem. A 110, 609-617 (2006).
Squeezing C-C Bonds, D. Huntley, G. Markopoulos, P. M. Donovan, L. T. Scott, and R. Hoffmann, Angew. Chem., 117, 7721-7725 (2005); Angew. Chem. Intl. Ed., 44(46), 7549-7553 (2005).
Planar and Pyramidal Tetracoordinate Carbon in Organoboron Compounds, R.M.Minyeav, T.N. Gribanova, V.I. Minkin, A.G. Starikov, R. Hoffmann, J. Org. Chem. 70, 6693-6704 (2005).
Transition Metal Complexes of Cyclic and Open Ozone and Thiozone, B. Flemmig, P.T. Wolczanski and R. Hoffmann, J. Am. Chem. Soc. 127, 1278-1285 (2005).
A Theoretical Study of Dicyclobuta[de ij]naphthalene and Dicycopenta[cd,gh]pentalene, M. Macaluso, C. A. Parish, R. Hoffmann and L. T. Scott, J. Org. Chem., 69, 8093-8100 (2004).
Adsorption of CO on PtBi2 and PtBi Surfaces, M. Oana, R. Hoffmann, H.D. Abruna, and F.J. DiSalvo, Surface Sci., 574, 1-16 (2005).
Planar Tetracoordinate Carbon in Extended Systems, P.D. Pancharatna, M.A. Mendez-Rojas, A. Vela, and R. Hoffmann, J. Am. Chem. Soc., 126, 15309-15315 (2004).
How Do Electrons Travel in Unusual Metallic Fluorides of Ag+2? T. Jaron, W. Grochala and Roald Hoffmann, Phys. Stat. Sol (b), 242(1), R1-R3 (2005).
Electron Deficient Bonding in Rhomboid Rings, M.M. Balakrishnarajan and R. Hoffmann, J. Am. Chem. Soc., 126, 13119-13131 (2004).
The Nowotny Chimney Ladder Phases: Whence the 14 Electron Rule? D.C. Frederickson, S. Lee and R. Hoffmann, Inorg. Chem., 43(20), 6159-6167 (2004).
The Nowotny Chimney Ladder Phases: Following the Cpseudo Clue to an Explanation of the 14 Electron Rule, D.C. Frederickson , S. Lee and R. Hoffmann, Inorg. Chem., 43(20), 6151-6158 (2004).
The Cyclopropylmethyl--3-Butenyl Rearrangement on Mo(110): A Radical Clock on a Surface? B. Flemmig, I. Kretzschmar, C. Friend and R. Hoffmann, J. Phys. Chem. A, 108, 2972-2981 (2004).
Main Group Element Nets to a T, A. Ienco, D. M. Proserpio and R. Hoffmann, Inorg. Chem., 43(8), 2526-2540 (2004).
Extended Barbaralanes: Sigmatropic Shiftamers or δ-Polyacenes?, D.J. Tantillo, R. Hoffmann, K.N. Houk, P.M. Warner, E.C. Brown, and D.K. Henze, J. Am. Chem. Soc. 126, 4256-4263 (2004).
Thinking About Metal-Metal Quadruple Bonding in Extended Structures: A Hypothetical A2M6E8 Network, M.M. Balakrishnarajan, P. Kroll, M.J. Bucknum and R. Hoffmann, NJC, 28, 185-190 (2004).
Hydrogen Migration Over Organic Tapes: [1,5] Sigmatropic Shiftamers, D.J. Tantillo and R. Hoffmann, Eur. J. Org. Chem., 2, 273-280 (2004).
Exohedral Multiple Bonding in Polyhedra II: Skeletal Distortions in Ring-Stacked Boranes, M.M. Balakrishnarajan and R. Hoffmann, Inorg. Chem., 43(1), 27-32 (2004).
Propensity of Different AgBr Surfaces for Photoinduced Silver Cluster Formation: A Molecular Orbital Analysis, P. Gutta and R. Hoffmann, J. Phys. Chem. A, 107, 8184-8190 (2003).
Orbital Interactions between a C60 Molecule and Cu(111) Surface, A. Ogawa, M. Tachibana, K. Yoshizawa, H. Fujimoto and R. Hoffmann, J. Phys. Chem. B, 107(46), 12672-12679 (2003).
Unusual Geometries and Questions of Oxidation State in Potential Sn(III) Chemistry, P. Gutta and R. Hoffmann, Inorg. Chem., 42(25), 8161-8170 (2003).
Breaking Down Barriers: Sigmatropic Hydrogen Shifts, Electrocyclic Reactions, and 3-Center Cations, D.J. Tantillo and R. Hoffmann, Angew. Chem., 42(47), 5877-5882 (2003).
Helicoid Shiftamers for the Transport of π-Clumps and Charges, D.J. Tantillo and R. Hoffmann, Helvetica Chim. Acta, 86, 3525-3532 (2003).
Poly[n]prismanes: A Family of Stable Cage Structures with Half-Planar Carbon Centers, R.M. Minyaev, V.I. Minkin, T.N. Gribanova, A.G. Starikov and R. Hoffmann, J. Org. Chem., 68, 8588-8594 (2003).
A Conversation on VB vs MO Theory: A Never-Ending Rivalry?, R. Hoffmann, S. Shaik and P.C. Hiberty, Accts. Chem. Res., 36(10), 750-756 (2003).
Polyhedral Boranes with exo-Multiple Bonds: Three Dimensional Inorganic Analogues of Quinones, M. Balakrishnarajan and R. Hoffmann, Angew. Chem., 42(32), 3777-3781 (2003).
The REME Phases: II. What's Possible? M.D. Bojin and R. Hoffmann, Helv. Chim. Acta, 86, 1683-1708 (2003).
The REME Phases: I. An Overview of Their Structural Variety, M.D. Bojin and R. Hoffmann, Helv. Chim. Acta, 86, 1653-1682 (2003).
Magic Electron Counts and Bonding in Tubular Boranes, M.M. Balakrishnarajan, R. Hoffmann, P.D.Pancharatna, and E.D. Jemmis, Inorg. Chem., 42(15), 4650-4659 (2003).
Prospecting for a 5-Center 4-Electron (C---H---C---H---C)+ Bonding Array, D. Tantillo and R. Hoffmann, J. Amer. Chem. Soc., 125, 4042-4043 (2003).
Chemistry of Vibronic Coupling, Part 5: Vibronic Coupling in Molecules and in Solids, W. Grochala, R. Hoffmann and P.P. Edwards, Chem. Eur. J., 9(2), 575-587 (2003).
A New Quasi-One-Dimensional Ternary Chalcogenide: Synthesis, Crystal Structure, and Electronic Structure of Nb1+xV1-xS5(x=0.18), H. Yun, G. Ryu, S. Lee, and R. Hoffmann, Inorg. Chem., 42(7), 2253-2260 (2003).
Non-classical Structures of Organic Compounds: Unusual Stereochemistry and Hypercoordination, V.I. Minkin, R. M. Minyaev and R. Hoffmann, Russian Chem. Rev., 71, 869-892 (2002).
Deformation and Bonding in a Puckered Re-C Square Net, E. Merschrod, A. Courtney and R. Hoffmann, Zeitschrift f. anorg. allgem. Chemie, 628(12), 2757-2763 (2002).
Helicoid Shiftamers, D. Tantillo and R. Hoffmann, J. Am. Chem. Soc., 124, 6836-6837 (2002).
Sulfur-Gold Orbital Interactions that Determine the Structure of Alkenethiolate/Au(111) Self-Assembled Monolayer Systems, M. Tachibana, K. Yoshizawa, A. Ogawa, H. Fujimoto, and R. Hoffmann, J. Phys. Chem. B, 106, 12727-12736 (2002).
Electron-Rich Three-Center Bonding: The Role of s,p Interactions Across the p-Block, M. L. Munzarova and R. Hoffmann, J. Am. Chem. Soc., 124, 4787-4795 (2002).
Sigmatropic Shiftamers: Fluxionality in Broken Ladderane Polymers, D. Tantillo and R. Hoffmann, Angew. Chem. Int. Ed., 41(6), 1033-1036 (2002).
Strong Electronic Consequences of Intercalation in Cuprate Superconductors: the Case of Trigonal Planar AuI3 Complex Stabilized in the Bi2Sr2CaCu2Oy Lattice, M. Munzarova and R. Hoffmann, J. Am. Chem. Soc., 124, 5542-5549 (2002).
Electronic Properties of the Silver-Silver Chloride Cluster Interface, S. Glaus, G. Calzaferri and R. Hoffmann, Chem. Eur. J., 8(8), 1785-1794 (2002).
Fickle Hexadienes: Manipulating the Relative Energies of Chairlike and Boatlike Transition Structures for the Cope Rearrangement, D. J. Tantillo and R. Hoffmann, J. Org. Chem., 67(5), 1419-1426 (2002).
Bcc and Fcc Transition Metals and Alloys: a Central Role for the Jahn-Teller Effect in Explaining their Ideal and Distorted Structures, S. Lee and R. Hoffmann, J. Am. Chem. Soc., 124, 4811-4823 (2002).
Band Structure Representations of the Electronic Structure of One-dimensional Materials with Helical Symmetry, W.V. Glassey and R. Hoffmann, Theor. Chem. Acc., 107, 272-281 (2002).
Theoretical Approach to Ionic Conductivity in Phosphorus Oxynitride Compounds, H. Rabaa, R. Hoffmann, N.Cruz Hernandez and J. Fernandez Sanz, J. Sol. State Chem., 161, 73-79 (2001).
Disrotatory and Conrotatory Transition Structures for the Fe(CO)3-Templated Rearrangement of Methylenecyclopropane to Trimethylenemethane, D. Tantillo, B. Carpenter and R. Hoffmann, Organometallics, 20, 4562-4564 (2001).
Complicated Goings-on in the Metal-Manipulated Ring-Opening of Cyclobutene, D. Tantillo and R. Hoffmann, J. Am. Chem. Soc., 123(40), 9855-9859 (2001).
Demoniac Intervention in the Thermal Electrocyclic Ring-Opening of Cyclobutenes: Fe(CO)3- Complexation of Pericyclic Transition Structures, D. Tantillo and R. Hoffmann, Helvetica Chimica Acta, 84, 1396-1404 (2001).
Synthesis and Characterization of SrBi2Se4, Y. Wang, R. Hoffmann and F.J.DiSalvo, J. Solid State Chem., 156, 230-236 (2001).
Chemistry of Vibronic Coupling: How to Maximize the Dynamic Diagonal and Off-Diagonal Vibronic Coupling Constants? W. Grochala and R. Hoffmann in Vibronic Interactions: Jahn-Teller Effect in Crystals and Molecules, M.D. Kaplan & G.O. Zimmerman, eds., pp. 31-46 (2001).
Origin of the Broken Conjugation in m-Phenylene Linked Conjugated Polymers, S.Y. Hong, D.Y. Kim, C.Y. Kung, and R. Hoffmann, Macromolecules, 34(18), 6474-6481 (2001).
A Comparative Study of the p(2x2)-CO/M(111), M=Pt, Cu, Al Chemisorption Systems, W.V. Glassey and R. Hoffmann, J. Phys. Chem B, 105(16), 3245-3260 (2001).
Chemistry of Vibronic Coupling, Part 4: Off-Diagonal Vibronic Coupling Constants across the Peridodic Table, W. Grochala and R. Hoffmann, Polish Journal of Chemistry, 75(11), 1603-1806 (2001).
Real and Hypothetical Intermediate-Valence Fluoride Ag2+/Ag3+ and Ag2+/Ag1+ Systems as Potential Superconductors, W. Grochala and R. Hoffmann, Angew. Chem., 40(15), 2742-2781 (2001).
Electron-rich Rods As Building Blocks for Sb Strips and Te Sheets, G. Papoian and R. Hoffmann, J. Am. Chem. Soc., 123(27), 6600-6608 (2001).
A Molecular Orbital Study of Surface-Adsorbate Interactions during the Oxidation of CO on the Pt(111) Surface, W.V. Glassey and R. Hoffmann, Surface Science, 475, 47-60 (2001).
Electron-rich Bonding and the Importance of s,p-mixing As One Moves Across a Period: A Lesson from the LiSn System, A. Ienco, R. Hoffmann and G. Papoian, J. Am. Chem. Soc., 123, 2317-2325 (2001).
Structure and Physical Properties of CeSbTe, Y.C. Wang, K.M. Poduska and R. Hoffmann, J. Alloys Compds., 314, 132-139 (2001).
Chemistry of Vibronic Coupling, Part 1: How to Maximize Vibronic Coupling Constants in a Diabatic Harmonic Potential Model?, W. Grochala, R. Konecny and R. Hoffmann, Chem. Phys., 265, 153-163 (2001).
Chemistry of Vibronic Coupling, Part 2: How to Maximize the Dynamic Diagonal Vibronic Coupling Constant for T1 States in AB Systems (A, B = H, Li, Na, K, Rb, Cs, F, Cl, Br, I)? W. Grochala and R. Hoffmann, New J. Chem., 25, 108-115 (2001).
Chemistry of Vibronic Coupling, Part 3: How One Might Maximize Off-Diagonal Dynamic Vibronic Coupling Constants for Inter-Valence Charge-Transfer (IVCT) States in an ABA1 system (A, B = alkali metal, H, halogen)?, W. Grochala and R. Hoffmann, J. Phys. Chem. A, 104(43), 9740-9749 (2000).
A Comparative Study of Hamilton and Overlap Population Methods for the Analysis of Chemical Bonding, W.V. Glassey and R. Hoffmann, J. Chem. Phys., 113(5), 1698-1704 (2000).
A Comparative Theoretical Study of the Hydrogen, Methyl and Ethyl Chemisorption on the Pt(111) Surface, G. Papoian, J. Norskov, and R. Hoffmann, J. Am. Chem. Soc., 122(17), 4129-4144 (2000).
A Remarkably Simple Relationship Connecting the Calculated Geometries of Isomolecular States of Three Different Multiplicities, W. Grochala, A.C. Albrecht and R. Hoffmann, J. Phys. Chem. A, 104(11), 2195-2203 (2000).
Hypervalent Bonding in One, Two and Three Dimensions: Extending the Zintl-Klemm Concept to Nonclassical Electron-Rich Networks, G. Papoian and R. Hoffmann, Angew. Chem., 39, 2408-2448 (2000).
Generalized Perturbational Molecular Orbital (PMO) Theory, D.-K. Seo, G. Papoian and R. Hoffmann, Intl. J. of Quantum Chem., 77, 408-420 (2000).