543. 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).

542. 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).

541. A Molecular Perspective on Lithium-Ammonia Solutions, E. Zurek, P. P. Edwards, and R. Hoffmann, Angewandte Chem., 48, 8198-8232 (2009).

540. A Little Bit of Lithium Does a Lot for Hydrogen, Eva Zurek, Roald Hoffmann, N. W. Ashcroft, Artem R. Oganov and Andriy O. Lyakhov, Proc. Natl. Acad. Sci. USA, 106, 17640-17643 (2009).

539. 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).

538. 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).

537. 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).

536. “Half Bonds” in an Unusual Coordinated S42- Rectangle, A. Poduska, R. Hoffmann, A. Ienco and C. Mealli, Chem. Asian J., 4, 302-313 (2009).

534. Parallel Disulfido Bridges in Bi- and Poly-Nuclear Transition Metal Compounds: Bonding Flexibility induced by Redox Chemistry, Carlo Mealli, Andrea Ienco, Abdelatif Messaoudi, Anne Poduska, & Roald Hoffmann

533. Emergent reduction of electronic state dimensionality in dense ordered Be-Li alloys, Ji Feng, Richard Hennig, N.W. Ashcroft and Roald Hoffmann, Nature

532. S₄^2- 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).

531. 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).

530. A Quantum Mechanically Guided View of Mg₄₄Rh₇, Robert F. Berger, Stephen Lee & Roald Hoffmann, Chem. Eur. J., 13, 7852-7863 (2007).

529. The Many Ways to Have a Quintuple Bond, G. Merino, K.J. Donald, J. D’Acchioli & R. Hoffmann, J. Am. Chem. Soc., 129, 15295-15302 (2007).

528. A Pnictogen of Peculiar Posture, Anne Poduska & Roald Hoffmann, Inorg. Chem. 46, 9146-9154 (2007).

526. Tuning the Bergman Cyclization by Introduction of Metal Fragments at Various Positions of the Enediyne. MetallaBergman Cyclizations. Edyta Brzostowska Greer and R. Hoffmann, J. Am. Chem. Soc., 129, 4401-4409 (2007).

525. The Chemical Imagination at Work in Very Tight Places, W. Grochala, R. Hoffmann, J. Feng & N.W. Ashcroft, Angewandte Chemie, 46(20), 3620-3642 (2007).

524. Interpenetrating Covalent and Nonpolar Sublattices in Intermetallics: the NaCd2 Structure, D.C. Frederickson , S. Lee & R. Hoffmann, Angewandte Chemie, 46(12), 1958-1976 (2007).

523. Structure and Bonding in Boron Carbide: the Invincibility of Imperfections, M.M. Balakrishnaraajan, P.D. Pancharatna and Roald Hoffmann, New Journal of Chemistry, 31(4), 473-485 (2007).

522. 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).

521. Solid Memory: Structural Preferences in Group 2 Dihalide Monomers, Dimers and Solids, Kelling J. Donald & Roald Hoffmann, J. Am. Chem. Soc. 128(34), 11236-11249 (2006).

520. Theoretical Studies on Doubly and Triply Linked Polymers of Ge9 Clusters, P.D. Pancharatna & Roald Hoffmann, Inorganica Chimica Acta 359, 3776-3784 (2006).

519. Snakes and Ladders: the Sigmatropic Shiftamer Concept, Dean J. Tantillo and Roald Hoffmann, Accounts of Chem. Research 39(7), 477-486 (2006).

518. 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).

517. 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).

516. Oxygen Interstitials in Superconducting La2CuO4: Their Valence State and Role, Kee Hag Lee & Roald Hoffmann, J. Phys. Chem. A 110, 609-617 (2006).

515. Squeezing C-C Bonds, Deborah Huntley, Georgios Markopoulos, Patrick M. Donovan, Lawrence T. Scott, and Roald Hoffmann, Angew. Chem. 117, 7721-7725 (2005); Angew. Chem. Intl. Ed., 44(46), 7549-7553 (2005).

514. 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).

513. Transition Metal Complexes of Cyclic and Open Ozone and Thiozone, Beate Flemmig, P.T. Wolczanski & R. Hoffmann, J. Am. Chem. Soc. 127, 1278-1285 (2005).

512. A Theoretical Study of Dicyclobuta[de ij]naphthalene and Dicycopenta[cd,gh]pentalene, Maximilian Macaluso, Carol A. Parish, Roald Hoffmann & Lawernce T. Scott, J. Org. Chem. 69, 8093-8100 (2004).

511. Adsorption of CO on PtBi2 and PtBi surfaces, M. Oana, R. Hoffmann, H.D. Abruna, F.J. DiSalvo, Surface Sci. 574, 1-16 (2005).

510. Planar Tetracoordinate Carbon in Extended Systems, P.D. Pancharatna, M.A. Mendez-Rojas, A. Vela, R. Hoffmann, J. Am. Chem. Soc. 126, 15309-15315 (2004).

509. How Do Electrons Travel in Unusual Metallic Fluorides of Ag⁺²? Tomasz Jaron, Wojciech Grochala & Roald Hoffmann, Phys. Stat. Sol (b) 242(1), R1-R3 (2005).

508. Electron Deficient Bonding in Rhomboid Rings, M.M. Balakrishnarajan & R. Hoffmann, JACS 126, p. 13119-13131 (2004).

507. The Nowotny Chimney Ladder Phases: Whence the 14 Electron Rule? D.C. Frederickson , S. Lee & R. Hoffmann, Inorg. Chem. 43(20), p. 6159-6167 (2004).

506. The Nowotny Chimney Ladder Phases: Following the C_pseudo Clue to an Explanation of the 14 Electron Rule, D.C. Frederickson , S. Lee & R. Hoffmann, Inorg. Chem. 43(20), p. 6151-6158 (2004).

505. The Cyclopropylmethyl—3-Butenyl Rearrangement on Mo(110): a Radical Clock on a Surface? B. Flemmig,I. Kretzschmar, C. Friend & R. Hoffmann, J. Phys. Chem. A, 108, 2972-2981 (2004).

504. Main Group Element Nets to a T, A. Ienco, Davide M. Proserpio & R. Hoffmann, Inorg. Chem. 43(8), 2526-2540 (2004).

503. Extended Barbaralanes—Sigmatropic Shiftamers or δ-Polyacenes?, D.J. Tantillo, R. Hoffmann, K.N. Houk, P.M. Warner, E.C. Brown, & D.K. Henze, JACS 126, 4256-4263 (2004).

502. Thinking About Metal-Metal Quadruple Bonding in Extended Structures: a Hypothetical A₂M₆E₈ Network, M.M. Balakrishnarajan, P. Kroll, M.J. Bucknum & R. Hoffmann, NJC 28, 185-190 (2004).

501. Hydrogen Migration Over Organic Tapes: [1,5] Sigmatropic Shiftamers, D.J. Tantillo & R. Hoffmann, Eur. J. Org. Chem. 2, 273-280 (2004).

500. Exohedral Multiple Bonding in Polyhedra II: Skeletal Distortions in Ring-Stacked Boranes, M.M. Balakrishnarajan, R. Hoffmann, , Inorg. Chem. 43(1), 27-32 (2004).

499. Propensity of Different AgBr Surfaces for Photoinduced Silver Cluster Formation: A Molecular Orbital Analysis, Pradeep Gutta & Roald Hoffmann, J. Phys. Chem. A 107, 8184-8190 (2003).

498. Orbital Interactions between a C₆₀ Molecule and Cu(111) Surface, A. Ogawa, M. Tachibana, K. Yoshizawa, H. Fujimoto & R. Hoffmann, J. Phys. Chem. 107(46), 12672-12679 (2003).

497. Unusual Geometries and Questions of Oxidation State in Potential Sn(III) Chemistry, Pradeep Gutta & Roald Hoffmann, Inorg. Chem. 42(25), 8161-8170 (2003).

496. Breaking Down Barriers: Sigmatropic Hydrogen Shifts, Electrocyclic Reactions, and 3-Center Cations, D.J. Tantillo & R. Hoffmann, Angew. Chem. 42(47), 5877-5882 (2003).

495. Helicoid Shiftamers for the Transport of π-Clumps and Charges, D.J. Tantillo & R. Hoffmann, Helvetica Chim. Acta, 86, 3525-3532 (2003).

494. 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 & R. Hoffmann, J. Org. Chem. 68, 8588-8594 (2003).

493. A Conversation on VB vs MO Theory: A Never-Ending Rivalry?, R. Hoffmann, S. Shaik & P.C. Hiberty, Accts. Chem. Res. 36(10), 750-756 (2003).

492. Polyhedral Boranes with exo-Multiple bonds: Three Dimensional Inorganic Analogues of Quinones, Musiri Balakrishnarajan, Roald Hoffmann, Angew. Chem. 42(32), 3777-3781 (2003).

491. The REME Phases: II. What's Possible? M.D. Bojin & R. Hoffmann, Helv. Chim. Acta 86, 1683-1708 (2003).

490. The REME Phases: I. An Overview of Their Structural Variety, M.D. Bojin & R. Hoffmann, Helv. Chim. Acta 86, 1653-1682 (2003).

489. 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).

488. Prospecting for a 5-Center 4-Electron (C---H---C---H---C)+ Bonding Array, Dean Tantillo & Roald Hoffmann, J. Amer. Chem. Soc. 125, 4042-4043 (2003).

487. Chemistry of Vibronic Coupling, Part 5: Vibronic Coupling in Molecules and in Solids, W. Grochala, R. Hoffmann & P.P. Edwards, Chem. Eur. J. 9(2), 575-587 (2003).

486. A New Quasi-One-Dimensional Ternary Chalcogenide: Synthesis, Crystal Structure, and Electronic Structure of Nb_1+xV_1-xS₅(x=0.18), Hoseup Yun, Geanha Ryu, Stephen Lee, and Roald Hoffmann, Inorg. Chem. 42(7), 2253-2260 (2003).

485. Non-classical structures of organic compounds: unusual stereochemistry and hypercoordination, V.I. Minkin, R. M. Minyaev, R. Hoffmann, Russian Chem Rev, 71, 869-892 (2002).

484. Deformation and Bonding in a Puckered Re-C Square Net, E. Merschrod, A. Courtney & R. Hoffmann, Zeitschrift f. anorg. allgem. Chemie 628(12), 2757-2763 (2002).

483. Helicoid Shiftamers, Dean Tantillo & Roald Hoffmann, J. Am. Chem. Soc. 124, 6836-6837 (2002).

482. Sulfur-Gold Orbital Interactions that Determine the Structure of Alkenethiolate/Au(111) Self-Assembled Monolayer Systems, M. Tachibana, K. Yoshizawa, A. Ogawa, H. Fujimoto, & R.. Hoffmann, J. Phys. Chem. B, 106, 12727-12736 (2002).

481. Electron-Rich Three-Center Bonding: The Role of s,p Interactions Across the p-Block, Marketa L. Munzarova & Roald Hoffmann, J. Am. Chem. Soc., 124, 4787-4795 (2002).

480. Sigmatropic Shiftamers: Fluxionality in Broken Ladderane Polymers, D. Tantillo & R. Hoffmann, Angew. Chem. Int. Ed., 41(6), 1033-1036, (2002).

479. Strong Electronic Consequences of Intercalation in Cuprate Superconductors: the Case of Trigonal Planar AuI₃ Complex Stabilized in the Bi₂Sr₂CaCu₂O_y Lattice, M. Munzarova & R. Hoffmann, J. Am. Chem. Soc., 124, 4787-4795 (2002).

478. Electronic Properties of the Silver-Silver Chloride Cluster Interface, S. Glaus, G. Calzaferri & R. Hoffmann, Chem. Eur. J 8(8), 1786-1794 (2002).

477. Fickle Hexadienes: Manipulating the Relative Energies of Chairlike and Boatlike Transition Structures for the Cope Rearrangement, Dean J. Tantillo & Roald Hoffmann, J. Org. Chem., 67(5), 1418-1426 (2002).

476. Bcc and Fcc Transition Metals and Alloys: a Central Role for the Jahn-Teller Effect in Explaining their Ideal and Distorted Structures, Stephen Lee & Roald Hoffmann, J. Am. Chem. Soc., 124, 4811-4823 (2002).

475. Band Structure Representations of the Electronic Structure of One-dimensional Materials with Helical Symmetry, W.V. Glassey & R. Hoffmann, Theor. Chem. Acc. 107, 272-281 (2002).

474. Theoretical Approach to Ionic Conductivity in Phosphorus Oxynitride Compounds, H. Raba_¢, R. Hoffmann, N.Cruz Hernandez & J. Fernandez Sanz, J. Sol. State Chem. 161, 73-79 (2001).

473. Disrotatory and Conrotatory Transition Structures for the Fe(CO)_3-Templated Rearrangement of Methylenecyclopropane to Trimethylenemethane, Dean Tantillo, Barry Carpenter & Roald Hoffmann, Organometallics 20, 4562-4564 (2001).

472. Complicated Goings-on in the Metal-Manipulated Ring-Opening of Cyclobutene, Dean Tantillo and Roald Hoffmann, J. Am. Chem Soc.123(40), 9855-9859 (2001).

471. Demoniac Intervention in the Thermal Electrocyclic Ring-Opening of Cyclobutenes: Fe(CO)_3- Complexation of Pericyclic Transition Structures, Dean Tantillo and Roald Hoffmann, Helvetica Chimica Acta 84, 1396-1404 (2001).

470. Synthesis and Characterization of SrBi₂Se₄, Y. Wang, R. Hoffmann & F.J.DiSalvo, J. Solid State Chem. 156, 230-236 (2001).

469. Chemistry of Vibronic Coupling: How to Maximize the Dynamic Diagonal and Off-Diagonal Vibronic Coupling Constants? W. Grochala & R. Hoffmann, Vibronic Interactions: Jahn-Teller Effect in Crystals and Molecules, M.D. Kaplan & G.O.Zimmerman, eds. 31-46 (2001).

468. Origin of the Broken Conjugation in m-Phenylene Linked Conjugated Polymers, S.Y. Hong, D.Y. Kim, C.Y. Kung, & R. Hoffmann, Macromolecules 34(18), 6474-6481 (2001).

467. A Comparative Study of the p(2x2)-CO/M(111), M=Pt, Cu, Al Chemisorption Systems, W.V. Glassey & R. Hoffmann, J. Phys. Chem B 105(16), 3245-3260 (2001).

466. Chemistry of Vibronic Coupling, Part 4: Off-Diagonal Vibronic Coupling Constants across the Peridodic Table, W. Grochala & R. Hoffmann, Polish Journal of Chemistry, 75(11), 1603-1806 (2001).

465. Real and Hypothetical Intermediate-Valence Fluoride Ag²⁺/Ag³⁺ and Ag²⁺/Ag¹⁺ Systems as Potential Superconductors, W. Grochala & R. Hoffmann, Angew. Chem., 40(15), 2742-2781 (2001).

464. Electron-rich rods as building blocks for Sb strips and Te sheets, G. Papoian & R. Hoffmann, JACS, 123(27), 6600-6608 (2001).

463. A Molecular Orbital Study of Surface-Adsorbate Interactions during the Oxidation of CO on the Pt(111) Surface, W.V. Glassey & R. Hoffmann, Surface Science 475, 47-60 (2001).

462. 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).

461. Structure and Physical Properties of CeSbTe, Y.C. Wang, K.M. Poduska & R. Hoffmann, J. Alloys Compds., 314, 132-9 (2001).

460. Chemistry of Vibronic Coupling, Part 1: How to Maximize Vibronic Coupling Constants in a Diabatic Harmonic Potential Model?, W. Grochala, R. Konecny & R. Hoffmann, Chem. Phys., 265, 153-163 (2001).

459. 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).

458. 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).

457. 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).

456. A comparative theoretical study of the hydrogen, methyl and ethyl chemisorption on the Pt(111) surface, G. Papoian, J. N__rskov, and R. Hoffmann, J.Am.Chem.Soc. 122(17), 4129-4144 (2000).

455. A Remarkably Simple Relationship Connecting the Calculated Geometries of Isomolecular States of Three Different Multiplicities, W. Grochala, A.C. Albrecht & R. Hoffmann, J. Phys. Chem. 104(11), 2195-2203 (2000).

454. Hypervalent Bonding in One, Two and Three Dimensions: Extending the Zintl-Klemm Concept to Nonclassical Electron-Rich Networks, Garegin Papoian and Roald Hoffmann, Angew. Chem. 39, 2408-2448 (2000).

453. Generalized Perturbational Molecular Orbital (PMO) Theory, D.-K. Seo, G. Papoian and R. Hoffmann, Intl. J. of Quantum Chem. 77, 408-420 (2000).