Publication List Science
Scientific Publications of Roald Hoffmann
BOOKS
1. The Conservation of Orbital Symmetry, R. B. Woodward and R. Hoffmann, Verlag Chemie and Academic Press, Weinheim and New York, 1970.
2. Solids and Surfaces: A Chemist's View of Bonding in Extended Structures, R. Hoffmann, VCH, New York, 1988. Translated into Russian by A. L. Tchougreev, Mir, Moscow, 1990. Translated into Chinese by H.-Y. Guo and Jing Li, J., China Chemical Industry Press, 1995. Translated into Japanese by Hiroshi Kobayashi, Youkoh Kaizu, and Toshiaki Enoki, Maruzen, 1993.
ARTICLES
1. Heats of Formation of Hexacalcium Dialumino Ferrite and Dicalcium Ferrite, E. S. Newman and R. Hoffmann, J. Res. NBS, 56, 313 (1956).
2. Efficient Low-Level Counting System for C11, J. B. Cumming and R. Hoffmann, Rev. Sci. Inst., 29, 1104 (1958).
3. Theory of Polyhedral Molecules. I. Physical Factorizations of the Secular Equation, R. Hoffmann and W. N. Lipscomb, J. Chem. Phys., 36, 2179 (1962).
4. Theory of Polyhedral Molecules. II. A Crystal Field Model, R. Hoffmann and M. P. Gouterman, J. Chem. Phys., 36, 2189 (1962).
5. Theory of Polyhedral Molecules. III. Population Analyses and Reactivities for the Carboranes, R. Hoffmann and W. N. Lipscomb, J. Chem. Phys., 36, 3489 (1962).
6. The Boron Hydrides: LCAO-MO and Resonance Studies, R. Hoffmann and W. N. Lipscomb, J.Chem. Phys., 37, 2872 (1962).
7. The Excited States of Helical Polymers (in Russian), R. Hoffmann, Vestn. Moskov. Univ. Ser. Fiz. Astr., 69 (1962).
8. Sequential Substitution Reactions on B10H10-2 and B12H12-2, R. Hoffmann and W. N. Lipscomb, J. Chem. Phys., 37, 520 (1963).
9. Excitons by Second Quantization, R. Hoffmann, Rad. Res., 20, 140 (1963).
10. Intramolecular Isomerization and Transformations in Carboranes and Substituted Boron Hydrides, R. Hoffmann and W. N. Lipscomb, Inor. Chem., 2, 231 (1963).
11. An Extended Hückel Theory. I. Hydrocarbons, R. Hoffmann, J. Chem Phys., 39, 1397 (1963).
12. Theoretical Investigation on Boron-Nitrogen Molecules, R. Hoffmann, “Advances in Chemistry,” No. 42, American Chemical Society, Washington, p. 78 (1964).
13. Distribution of Electronic Levels in Alkanes, R. Hoffmann, J. Chem. Phys., 40, 2047 (1964).
14. Toward an Understanding of Nonclassical Carbonium Ions, R. Hoffmann, J. Amer. Chem. Soc., 86, 1259 (1964).
15. An Extended Hückel Theory. II. Sigma Orbitals in the Azines, R. Hoffmann, J.Chem. Phys., 40, 2745 (1964).
16. An Extended Hückel Theory. III. Compounds of Boron and Nitrogen, R. Hoffmann, J. Chem. Phys., 40, 2474 (1964).
17. An Extended Hückel Theory. IV. Carbonium Ions, R. Hoffmann, J. Chem. Phys., 40, 2480 (1964).
18. Stereochemistry of Electrocyclic Reactions, R. B. Woodward and R. Hoffmann, J. Amer. Chem. Soc., 87, 395 (1965).
19. Selection Rules for Concerted Cycloaddition Reactions, R. Hoffmann and R. B. Woodward, J. Amer. Chem. Soc., 87, 2046 (1965).
20. Selection Rules for Sigmatropic Reactions, R. B. Woodward and R. Hoffmann, J. Amer. Chem. Soc., 87, 2511 (1965).
21. Orbital Symmetries and Endo/Exo Relationships in Concerted Cycloaddition Reactions, R. Hoffmann and R. B. Woodward, J. Amer.Chem. Soc., 87, 4388 (1965).
22. Orbital Symmetries and Orientational Effects in a Sigmatropic Reaction, R. Hoffmann and R. B. Woodward, J. Amer. Chem. Soc., 87, 4389 (1965).
23. Some Theoretical Observations on Cyclopropane, R. Hoffmann, Tetrahedron Letters, 3819 (1965).
24. Extended Hückel Theory. V. Cumulenes, Polyenes, Polyacetylenes and Cn, R. Hoffmann, Tetrahedron, 22, 521 (1966).
25. Extended Hückel Theory. VI. Excited States and Photochemistry of Diazirines and Diazomethanes, R. Hoffmann, Tetrahedron, 22, 539 (1966).
26. The Dependence of Conformational and Isomer Stability on the Number of Electrons in Extended-Systems, R. Hoffmann and R. A. Olofson, J. Amer. Chem. Soc., 88, 943 (1966).
27. The Electronic Structure of Some Transition States and Intermediates in Organic Reactions, R. Hoffmann, Trans. N.Y. Acad. Sci., 28, 475 (1966).
28. The Spirarenes, R. Hoffmann, A. Imamura, and G. D. Zeiss, J. Amer. Chem. Soc., 89, 5215 (1967).
29. The Conservation of Orbital Symmetry, R. Hoffmann and R. B. Woodward, Accounts of Chemical Research, 1, 17 (1968).
30. Trimethylene and the Addition of Methylene to Ethylene, R. Hoffmann, J. Amer. Chem. Soc., 90, 1475 (1968).
31. The Electronic Structure of Methylenes, R. Hoffmann, G. D. Zeiss and G. W. Van Dine, J. Amer. Chem. Soc., 90, l485 (1968).
32. Benzynes, Dehydroconjugated Molecules and the Interaction of Orbitals Separated by a Number of Intervening Sigma Bonds, R. Hoffmann, A. Imamura and W. J. Hehre, J. Amer. Chem. Soc., 90, 1499 (1968).
33. Hydrogen Bonding in Pyridine, W. Adam, A. Grimison, R. Hoffmann and C. Zuazaga de Ortiz, J. Amer. Chem. Soc., 90, 1509 (1968).
34. The Isocyanide-Cyanide and Isoelectronic Rearrangements, G. W. Van Dine and R. Hoffmann, J. Amer. Chem. Soc., 90, 3227 (1968).
35. The Stabilization of Centers with Six Valence Electrons Through Electron-Rich Three-Center Bonding, R. Gleiter and R. Hoffmann, Tetrahedron, 24, 5899 (1968).
36. The Electronic Structure and Torsional Potentials in Ground and Excited States of Biphenyl, Fulvalene and Related Compounds, A. Imamura and R. Hoffmann, J. Amer. Chem. Soc., 90, 5379 (1968).
37. On Stabilizing a Singlet Methylene, R. Gleiter and R. Hoffmann, J. Amer. Chem. Soc., 90, 5457 (1968).
38. Transition State for the Hydrogen-Iodine and the Hydrogen Exchange Reaction, R. Hoffmann, J. Chem. Phys., 49, 3739 (1968).
39. Symmetry Requirements for the Stabilization of One Class of Diradicals, R. Hoffmann, Chem. Commun., 240 (1969).
40. Formal Diradicals Which Should Have Singlet Ground States, R. Gleiter and R. Hoffmann, Angew. Chem., 81, 225 (1969).
41. A Quantum Mechanical Approach to the Conformational Analysis of Macro-molecules in Ground and Excited States, R. Hoffmann and A. Imamura, Biopolymers, 7, 207 (1969).
42. Hetaryne Intermediates, W. Adam, A. Grimison and R. Hoffmann, J. Amer. Chem. Soc., 91, 2590 (1969).
43. The Electronic Structure of Some Substituted Cyclobutadienes, M. Gheorghiu and R. Hoffmann, Rev. Roum. de Chimie, 14, 781 (1969).
44. The Electronic Ground States of Ortho, Meta and Para Benzynes, M. Gheorghiu and R. Hoffmann, Rev. Roum. de Chimie, 14, 947 (1969).
45. The Balance of Steric and Conjugative Effects in Phenyl-substituted Cations, Radicals and Anions, R. Hoffmann, R. Bissell and D. G. Farnum, J. Phys. Chem., 73, 1789 (1969).
46. The Conservation of Orbital Symmetry, R. B. Woodward and R. Hoffmann, Angew. Chem., 81, 797 (1969); Angew. Chem. Internat. Edit., 8, 781 (1969). Reprinted in book form by Verlag Chemie and Academic Press.
47. Ground and Excited State Geometries of Benzophenone, R. Hoffmann and J. R. Swenson, J. Phys. Chem., 74, 415 (1970).
48. Energy Parameters in Polypeptides. II. Semiempirical Molecular Orbital Calculations for Model Peptides, J. F. Yan, F. A. Momany, R. Hoffmann and H. A. Scheraga, J. Phys. Chem., 74, 420 (1970).
49. Orbital Symmetry Control of Chemical Reactions, R. Hoffmann and R. B. Woodward, Science, 167, 825 (1970).
50. Interaction of Nonconjugated Double Bonds, R. Hoffmann, E. Heilbronner and R. Gleiter, J. Amer. Chem. Soc., 92, 706 (1970).
51. Non-Least-Motion Potential Surfaces: The Dimerization of Methylenes and Nitroso Compounds, R. Hoffmann, R. Gleiter and F. B. Mallory, J. Amer. Chem. Soc., 92, 1460 (1970).
52. The Direct Calculation of Optical Rotatory Strengths, R. R. Gould and R. Hoffmann, J. Amer. Chem. Soc., 92, 1813 (1970).
53. The Interaction of Sulfur Atoms with Ethylene, R. Hoffmann, C. C. Wan and V. Neagu, Mol. Phys., 19, 113 (1970).
54. Bonding, Proton Transfer and Diradical Stabilization in Phosphonium Ylides, R. Hoffmann, D. B. Boyd and S. Z. Goldberg, J. Amer.Chem. Soc., 92, 3929 (1970).
55. The Norcaradiene-Cycloheptatriene Equilibrium, R.Hoffmann, Tetrahedron Letters, 2907 (1970).
56. Planar Tetracoordinate Carbon, R. Hoffmann, R. W. Alder and C. F. Wilcox, Jr., J. Amer. Chem. Soc., 92, 4992 (1970).
57. The 2,3-Dimethylenetetramethylene Diradical, B. G. Odell, R. Hoffmann and A. Imamura, J. Amer. Chem. Soc. (B), 1675 (1970).
58. A Potential Surface for a Nonconcerted Reaction: Tetramethylene, R. Hoffmann, S. Swaminathan, B. G. Odell and R. Gleiter, J. Amer. Chem. Soc., 92, 7091 (1970).
59. The Interaction of Nonbonding Orbitals in Carbonyls, J. R. Swenson and R. Hoffmann, Helv. Chim. Acta, 53, 2331 (1970).
60. Geometry Changes in Excited States, R. Hoffmann, Pure and Appl. Chem., 24, 567 (1970).
61. Interaction of Orbitals Through Space and Through Bonds, R. Hoffmann, Accts. Chem. Res., 4, 1 (1971).
62. A Potential Surface for a Nonlinear Cheletropic Reaction. The Decarbonylation of Cyclopropane, D. M. Hayes, C. A. Zeiss and R. Hoffmann, J. Phys. Chem., 75, 340 (197l).
63. Structural Effects of 3d Orbitals in Alkylidene Phosphoranes, D. B. Boyd and R. Hoffmann, J. Amer. Chem. Soc., 93, 1064 (1971).
64. Chemical Reactivity of Molecules in Their Excited States, R. Hoffmann in "Aspects de la Chimie Quantique Contemporaine," eds. R. Daudel and A. Pullman, CNRS, Paris, 1971.
65. The Valence Orbitals of Cyclobutane, R. Hoffmann and R. B. Davidson, J. Amer. Chem. Soc., 93, 5699 (1971).
66. A Potential Surface for the Insertion of Singlet Methylene into a C-H Bond, R. C. Dobson, D. Hayes and R. Hoffmann, J. Amer. Chem. Soc., 93, 6188 (197l).
67. Symmetry, Topology and Aromaticity, M. J. Goldstein and R. Hoffmann, J. Amer. Chem. Soc., 93, 6193 (197l).
68. Through Bond Interactions of Non-Bonding Orbitals: The n,π* States of Azanaphthalenes, A. D. Jordan, I. G. Ross, R. Hoffmann, J. R. Swenson and R. Gleiter, Chem. Phys. Lett., 10, 572 (1971).
69. The Chemical Consequences of Orbital Interaction Through Space and Through Bonds, R. Hoffmann and W.-D. Stohrer, “Special Lectures at XXXIIIrd International Congress of Pure and Applied Chemistry,” Vol. 1, p. 157, Butterworths, London, 1971.
70. Theory of the Structure and Reactivity of Small Rings, R. Hoffmann, “Special Lectures at XXIIIrd International Congress of Pure and Applied Chemistry,” Vol. 2, p. 233, Butterworths, London, 1971.
71. The Cope Rearrangement Revisited, R. Hoffmann and W.-D. Stohrer, J. Amer. Chem. Soc., 93, 6941 (1971).
72. The Theoretical Design of Novel Stabilized Systems, R. Hoffmann, Pure and Appl. Chem., 28, 181 (1971).
73. The Stabilization of Bridged Structures of Ethanes, R. Hoffmann and J. E. Williams, Jr., Helv. Chim. Acta, 55, 67 (1972).
74. Zur Stabilisiering des Phenyl-Kations, R. Gleiter, R. Hoffmann and W.-D. Stohrer, Chem. Ber., 105, 8 (1972).
75. The Electronic Structure and Reactivity of Strained Tricyclic Hydrocarbons, W.-D. Stohrer and R. Hoffmann, J. Amer. Chem. Soc., 94, 779 (1972).
76. A Potential Energy Surface for the Addition of Benzyne to Ethylene, D. M. Hayes and R. Hoffmann, J. Phys. Chem., 76, 656 (1972).
77. Potential Surfaces for the Addition of CH2 and CF2 to Ethylene and Isobutene, R. Hoffmann, D. M. Hayes and P. S. Skell, J. Phys. Chem., 76, 664 (1972).
78. Bond Stretch Isomerism and Polytopal Rearrangements in (CH)5+, (CH)5-, and (CH)4CO, W.-D. Stohrer and R. Hoffmann, J. Amer. Chem. Soc., 94, 1661 (1972).
79. Orbital Theory of Heterolytic Fragmentation and Remote Effects on Nitrogen Inversion Equilibria, R. Gleiter, W.-D. Stohrer and R. Hoffmann, Helv. Chim. Acta, 55, 893 (1972).
80. Molecular Orbital Theory of Pentacoordinate Phosphorus, R. Hoffmann, J. M. Howell and E. L. Muetterties, J. Amer. Chem. Soc., 94, 3047 (1972).
81. Crystal Structure of Dipotassium cis-Hexacyanobutenediide and the Electronic Structure of the Anion, E. Maverick, E. Goldish, J. Bernstein, K. N. Trueblood, S. Swaminathan and R. Hoffmann, J. Amer. Chem. Soc., 94, 3364 (1972).
82. Role of Torsion in the Chirality of Twisted Olefins, C. C. Levin and R. Hoffmann, J. Amer. Chem. Soc., 94, 3446 (1972).
83. Barrier to Rotation about the Phosphorus-Nitrogen Bond in Aminofluorophosphoranes. Relevance to Rearrangements in Five-Coordinate Compounds, E. L. Muetterties, P. Meakin and R. Hoffmann, J. Amer. Chem. Soc., 94, 5674 (1972).
84. The 9-Barbaralyl Cation, R. Hoffmann. W.-D. Stohrer and M. J. Goldstein, Bull. Chem. Soc. Japan, 45, 2513 (1972).
85. Strong Conformational Consequences of Hyperconjugation, R. Hoffmann, L. Radom, J. A. Pople, P. V. R. Schleyer, W. J. Hehre and L. Salem, J. Amer. Chem. Soc., 94, 6221 (1972).
86. The Effect of Protonation on Aziridine and Oxirane Bond Strength, W.-D. Stohrer and R. Hoffmann, Angew. Chem., 84, 820 (1972).
87. On Steric Attraction, R. Hoffmann, C. C. Levin and R. A. Moss, J. Amer. Chem. Soc., 95, 629 (1973).
88. Das Konzept von der Erhaltung der Orbitalsymmetrie (in German), R. Hoffmann and R. B. Woodward, Chemie in unserer Zeit, 6, 167 (1972); also appears in Swedish under the title Den reaktionskontrollerande orbitalsymmetrin, Kemisk Tidskrift, 85, 3, 28 (1973).
89. The Energy of Substituted Ethanes. Asymmetry Orbitals, L. Salem, R. Hoffmann and P. Otto, Proc. Nat. Acad. Sci., 70, 531 (1973).
90. Orbital Interaction in Amino-ketones, C. C. Levin, R. Hoffmann, W. J. Hehre and J. Hudec, J. Chem. Soc., Perkin Transactions, 2, 210 (1973).
91. Superjacent Orbital Control. An Interpretation of the Anomeric Effect, S. David, O. Eisenstein, W. J. Hehre, L. Salem, R. Hoffmann, P. D. Mollere and E. Heilbronner, J. Amer. Chem. Soc., 95, 3806 (1973).
92. Orbital Noninteraction in Bridged Cyclohexanes, R. Hoffmann, P. D. Mollere and E. Heilbronner, J. Amer. Chem. Soc., 95, 4860 (1973).
93. Theoretical Aspects of the Bonding in Some Three-Membered Rings Containing Sulfur, R. Hoffmann, H. Fujimoto, J. R. Swenson and C.-C. Wan, J. Amer. Chem. Soc., 95, 7644 (1973).
94. Why a Cyclopropyl Group Is Good at Stabilizing a Cation but Poor at Transmitting Substituent Effects, C. F. Wilcox, L. M. Loew and R. Hoffmann, J. Amer. Chem. Soc., 95, 8192 (1973).
95. Towards a Detailed Orbital Theory of Substituent Effects: Charge Transfer, Polarization and the Methyl Group, L. Libit and R. Hoffmann, J. Amer. Chem. Soc., 96, 1370 (1974).
96. Description of Diatomic Molecules Using One Electron Configuration Energies with Two-Body Interactions, A. B. Anderson and R. Hoffmann, J. Chem. Phys., 60, 4271 (1974).
97. A Molecular Orbital Study of the Addition of Singlet Methylene to Butadiene, H. Fujimoto and R. Hoffmann, J. Phys. Chem., 78, 1167 (1974).
98. The Perturbation of Molecules by Static Fields, Orbital Overlap and Charge Transfer, H. Fujimoto and R. Hoffmann, J. Phys. Chem., 78, 1874 (1974).
99. Theory in Chemistry, R. Hoffmann, Chem. & Eng. News, 72, 30, 32 (July 29, 1974).
100. The Geometry of Transition-Metal Complexes with Ethylene or Allyl Groups as the Only Ligands, N. Rösch and R. Hoffmann, Inorg. Chem., 13, 2656 (1974).
101. Pentacoordinate Nitrosyls, R. Hoffmann, M. M.-L. Chen, M. Elian, A. R. Rossi and D. M. P. Mingos, Inorg. Chem., 13, 2666 (1974).
102. Molecular Orbital Studies of Dissociative Chemisorption of First Period Diatomic Molecules and Ethylene on (100) W and Ni Surfaces, A. B. Anderson and R. Hoffmann, J. Chem. Phys., 61, 4545 (1974).
103. Transition Metal Pentacoordination, A. R. Rossi and R. Hoffmann, Inorg. Chem., 14, 365 (1975).
104. The Bonding Capabilities of Transition Metal Carbonyl Fragments, M. Elian and R. Hoffmann, Inorg. Chem., 14, 1058 (1975).
105. Augmented Silicon-Carbon Bond Strengths via d-Hyperconjugation, P. D. Mollere and R. Hoffmann, J. Amer. Chem. Soc., 97, 3680 (1975).
106. Orbital Interactions in Metal Dimer Complexes, P. J. Hay, J. C. Thibeault and R. Hoffmann, J. Amer. Chem. Soc., 97, 4884 (1975).
107. The Electronic Origin of Geometrical Deformations in Cyclohexadienyl and Cyclobutenyl Transition Metal Complexes, R. Hoffmann and P. Hofmann, J. Amer. Chem. Soc., 98, 598 (1976).
108. Sulfuranes: Theoretical Aspects of Bonding, Substituent Site Preferences, and Geometrical Distortions, M. M.-L. Chen and R. Hoffmann, J. Amer. Chem. Soc., 98, 1647 (1976).
109. Structure and Chemistry of Bis(Cyclopentadienyl)MLn Complexes, J. W. Lauher and R. Hoffmann, J. Amer. Chem. Soc., 98, 1729 (1976).
110. Bicapped Tetrahedral, Trigonal Prismatic and Octahedral Alternatives in Main and Transition Group Six-Coordination, R. Hoffmann, J. M. Howell and A. R. Rossi, J. Amer. Chem. Soc., 98, 2484 (1976).
111. Triple-Decker Sandwiches, J. W. Lauher, M. Elian, R. H. Summerville and R. Hoffmann, J. Amer. Chem. Soc., 98, 3219 (1976).
112. A Comparative Bonding Study of Conical Fragments, M. Elian, M. M.-L. Chen, D. M. P. Mingos and R. Hoffmann, Inorg. Chem., 15, 1148 (1976).
113. Tetrahedral and Other M2L6 Transition Metal Dimers, R. H. Summerville and R. Hoffmann, J. Amer. Chem. Soc., 98, 7240 (1976).
114. Reductive Elimination and Isomerization of Organo-gold Complexes. Theoretical Studies of Trialkylgold Species as Reactive Intermediates, S. Komiya, T. A. Albright, R. Hoffmann and J. Kochi, J. Amer. Chem. Soc., 98, 7255 (1976).
115. A Qualitative Discussion of Alternative Coordination Modes of Diatomic Ligands in Transition Metal Complexes, R. Hoffmann, M. M.-L. Chen and D. L. Thorn, Inorg. Chem., 16, 503 (1977).
116. Seven Coordination. A Molecular Orbital Exploration of Structure, Stereochemistry, and Reaction Dynamics, R. Hoffmann, B. F. Beier, E. L. Muetterties and A. R. Rossi, Inorg. Chem., 16, 511 (1977).
117. Nitroenamines, S. Rajappa, R. Sreenivasan, B. G. Advani, R. H. Summerville and R. Hoffmann, Ind. J. Chem., 15B, 297 (1977).
118. The Structure of and Bonding in Bis-(1, 3-Dicyclohexylphosphino-Propane) Di-Nickelhydride: A Three-Center Hydrogen-Bridged Ni-Ni System, B. L. Barnett, C. Krüger, Y.-H. Tsay, R. H. Summerville and R. Hoffmann, Chem. Ber., 110, 3900 (1977).
119. The Structure of a Molecular Nitrogen Complex (in Russian), R. Hoffmann, D. L. Thorn and A. E. Shilov, Koordinats. Khim., 3, 1260 (1977).
120. Conformational Preferences and Rotational Barriers in Polyene-ML3 Transition Metal Complexes, T. A. Albright, P. Hofmann and R. Hoffmann, J. Amer. Chem. Soc., 99, 7546 (1977).
121. The Stability of Organo-Gold Compounds. Hydrolytic, Thermal and Oxidative Cleavages of Dimethylaurate (I) and Tetramethylaurate (III), S. Komiya, T. A. Albright, R. Hoffmann and J. K. Kochi, J. Amer. Chem. Soc., 99, 8440 (1977).
122. Diazenido, Dinitrogen and Related Complexes, D. L. DuBois and R. Hoffmann, Nov. J. Chim., 1, 479 (1977).
123. M2(CO)6(Ligand) Complexes, D. L. Thorn and R. Hoffmann, Inorg. Chem., 17, 126 (1978).
124. Transits Across a Cyclopentadienyl. Organic and Organometallic Haptotropic Shifts, Nguyen Trong Anh, M. Elian and R. Hoffmann, J. Amer. Chem. Soc., 100, 110-116 (1978).
125. Theoretical Aspects of the Coordination of Molecules to Transition Metal Centers, R. Hoffmann, T. A. Albright and D. L. Thorn, Pure Appl. Chem., 50, 1 (1978).
126. Pt(0)-Pt(0) Dimers. Bonding Relationships in a d10-d10 System, A. Dedieu and R. Hoffmann, J. Amer. Chem. Soc., 100, 2074-2079 (1978).
127. The Olefin Insertion Reaction, D. L. Thorn and R. Hoffmann, J. Amer. Chem. Soc., 100, 2079-2090 (1978).
128. Conformational Preferences of Substituted Cyclopentadienyl Complexes, T. A. Albright and R. Hoffmann, Chem. Ber., 111, 1578 (1978).
129. Cycloheptatriene and Fulvene Cr(CO)3 Complexes, T. A. Albright, R. Hoffmann and P. Hofmann, Chem. Ber., 111, 1591 (1978).
130. Tempered Orbital Energies in SCF MO Calculations and Their Relation to the Ordinate in Mulliken-Walsh Correlation Diagrams and Extended Hückel Orbital Energies, P. K. Mehrotra and R. Hoffmann, Theor. Chim. Acta, 48, 301 (1978).
131. Counter-Intuitive Orbital Mixing in Semi-Empirical and Ab Initio Molecular Orbital Calculations, J. H. Ammeter, H.-B. Bürgi, J. C. Thibeault and R. Hoffmann, J. Amer. Chem. Soc., 100, 3686-3692 (1978).
132. Counter-Intuitive Orbital Mixing, M.-H. Whangbo and R. Hoffmann, J. Chem. Phys., 68, 5498 (1978).
133. Electronic Structure of M4(CO)12Hn and M4Cp4Hn Complexes, R. Hoffmann, B. E. R. Schilling, R. Bau, H. D. Kaesz and D. M. P. Mingos, J. Amer. Chem. Soc., 100, 6088 (1978).
134. The Band Structure of the Tetracyanoplatinate Chain, M.-H. Whangbo and R. Hoffmann, J. Amer. Chem. Soc., 100, 6093 (1978).
135. Cu(I)-Cu(I) Interactions. Bonding Relationships in d10-d10 Systems, P. K. Mehrotra and R. Hoffmann, Inorg. Chem., 17, 2187-2189 (1978).
136. Eight Coordination, J. K. Burdett, R. Hoffmann and R. C. Fay, Inorg. Chem., 17, 2553 (1978).
137. The Possibility of a Non-Centered Structure for (CO)9Co3CCR2+, B. E. R. Schilling and R. Hoffmann, J. Amer. Chem. Soc., 100, 6274 (1978).
138. Organometallic Migration Reactions, H. Berke and R. Hoffmann, J. Amer. Chem. Soc., 100, 7224 (1978). The same material is reported in: Organometallic, 1, 2 Shift Type Migration Reactions, in "Quantum Theory of Chemical Reactions," Vol. II, eds. R. Daudel, A. Pullman, A. Salem and A. Veillard, D. Reidel, 1980.
139. Triple-Bonded Ethane-Like M2L6 Transition Metal Complexes Should Be Eclipsed, T. A. Albright and R. Hoffmann, J. Amer. Chem. Soc., 100, 7736-7738 (1978).
140. Bis [µ-methyl-1,3-dimethyl-h3-allyl-nickel] Struktur und Bindungsverhältnisse eines Alkyl-verbrückten Ni-Ni-Systems, C. Krüger, J. C. Sekutowski, H. Berke and R. Hoffmann, Z. Naturf., 33B, 1110 (1978).
141. CpM(CO)2(Ligand) Complexes, B. E. R. Schilling, R. Hoffmann and D. L. Lichtenberger, J. Amer. Chem. Soc., 101, 585 (1979).
142. The Effect of Ligand Asymmetry on the Structure and Reactivity of CpMLL'-(allyl) and -(ethylene) Complexes, B. E. R. Schilling, R. Hoffmann and J. W. Faller, J. Amer. Chem. Soc., 101, 592 (1979).
143. Ring Puckering and Metal-Metal Separations in One Class of Dibridged Binuclear Complexes, A. R. Pinhas and R. Hoffmann, Inorg. Chem., 18, 654-658 (1979).
144. M3L9(Ligand) Complexes, B. E. R. Schilling and R. Hoffmann, J. Amer. Chem. Soc., 101, 3456-3467 (1979).
145. Ethylene Complexes: Bonding, Rotational Barriers, and Conformational Preferences, T. A. Albright, R. Hoffmann, J. C. Thibeault and D. L. Thorn, J. Amer. Chem. Soc., 101, 3801 (1979).
146. Polyene-ML2 and -ML4 Complexes, Conformational Preferences and Barriers to Rotation, T. A. Albright, R. Hoffmann, Y.-C. Tse and T. D'Ottavio, J. Amer. Chem. Soc., 101, 3812-3821 (1979).
147. Conjugated One-and-Two Dimensional Polymers, M.-H. Whangbo, R. Hoffmann and R. B. Woodward, Proc. Roy. Soc., A366, 23 (1979).
148. Dependence of Equilibrium Geometry and Rearrangement Modes on Electron Count in One Class of Trinuclear Complexes of Acetylene, B. E. R. Schilling and R. Hoffmann, Acta Chem. Scand., B33, 231-232 (1979).
149. Delocalization in Metallocycles, D. L. Thorn and R. Hoffmann, Nouv. J. Chim., 3, 39 (1979).
150. Some Hydrido Bridged Transition Metal Dimers and Their Unsupported Analogues. Speculations on Pentuple Bonding and Pentuple Bridging, A. Dedieu, T. A. Albright and R. Hoffmann, J. Amer. Chem. Soc., 101, 3141-3151 (1979).
151. M2L9 Complexes, R. H. Summerville and R. Hoffmann, J. Amer. Chem. Soc., 101, 3821-3831 (1979).
152. Band Structure of Face-Sharing Octahedral MX3n- Chains, M.-H. Whangbo, M. J. Foshee and R. Hoffmann, Inorg. Chem., 19, 1723-1728 (1980).
153. Why Some Binuclear Complexes Bridge, While Others, Even Though They Might Have a Quadruple Bond Available to Them, Do Not, S. Shaik and R. Hoffmann, J. Amer. Chem. Soc., 102, 1194-1196 (1980).
154. Cleaving CC Bonds in Cyclopropenium Ions and Cyclopropenones, E. D. Jemmis and R. Hoffmann, J. Amer. Chem. Soc., 102, 2570-2575 (1980).
155. Cp2M2(CO)4 - Quadruply Bridging, Doubly Bridging, Semi-Bridging or Non- Bridging?, E. D. Jemmis, A. R. Pinhas and R. Hoffmann, J. Amer. Chem. Soc., 102, 2576- 2585 (1980).
156. A Class of Trinuclear Clusters with Carbonyl Bridging, A. R. Pinhas, T. A. Albright, P. Hofmann and R. Hoffmann, Helv. Chim. Acta, 63, 29-49 (1980).
157. The Electronic Structure of NbSe3, R. Hoffmann, S. Shaik, J. C. Scott, M.-H. Whangbo and M. J. Foshee, J. Solid State Chem., 34, 263-369 (1980).
158. Metallocyclopentanes and Bis-Olefin Complexes, A. Stockis and R. Hoffmann, J. Amer. Chem. Soc., 102, 2952-2962 (1980).
159. Bridged and Unbridged M2L10 Complexes, S. Shaik, R. Hoffmann, C. R. Fisel and R. H. Summerville, J. Amer. Chem. Soc., 102, 4555-4572 (1980).
160. Single Atom Bridged Porphyrin Dimers, K. Tatsumi, R. Hoffmann, and M.-H. Whangbo, J. Chem. Soc., Chem. Commun., 509-511 (1980).
161. Bent Cis d0 MoO22+ vs. Linear Trans d0f0 UO22+ —A Significant Role for Nonvalence 6p Orbitals in Uranyl, K. Tatsumi and R. Hoffmann, Inorg. Chem., 19, 2656-2658 (1980).
162. Activation of a Coordinated Olefin Toward Nucleophilic Attack, O. Eisenstein and R. Hoffmann, J. Amer. Chem. Soc., 102, 6148-6149 (1980).
163. Hypothetical Strain-Free Oligoradicals, O. Eisenstein, R. Hoffmann and A. T. Balaban, Proc. Natl. Acad. Sci. USA, 77, 5588-5592 (1980).
164. Unusual M-C-H Angles, C-H Bond Activation, and Hydrogen Abstraction in Transition Metal Carbene Complexes, R. J. Goddard, R. Hoffmann and E. D. Jemmis, J. Amer. Chem. Soc., 102, 7667-7676 (1980).
165. Theoretical Organometallic Chemistry, R. Hoffmann, Science, 211, 995-1002 (1981); substantially the same material under the title Fragment Orbitals: A Unifying Principle in Theoretical Organometallic Chemistry appears in Wiss. Zeitschr. Friedrich Schiller Univ. Jena, Math.- Nat. R.
166. Nickelacyclopentane Complexes, A Theoretical Investigation, R. J. McKinney, D. L. Thorn, R. Hoffmann and A. Stockis, J. Amer. Chem. Soc., 103, 2595-2603 (1981).
167. Reductive Elimination of d8-Organotransitionmetal Complexes, K. Tatsumi, R. Hoffmann, A. Yamamoto, and J. K. Stille, Bull. Chem. Soc., Japan, 54, 1857-1867 (1981).
168. Deformations from Octahedral Geometry in d4 Transition Metal Complexes, P. Kubacek and R. Hoffmann, J. Amer. Chem. Soc., 103, 4320-4332 (1981).
169. Metalloporphyrins with Unusual Geometries, I. Mono-, Di-, Tri-Atom, Bridged Porphyrin Dimers, K. Tatsumi and R. Hoffmann, J. Amer. Chem. Soc., 103, 3328-3341 (1981).
170. Transition-Metal Complexed Olefins: How Their Reactivity Toward a Nucleophile Relates to Their Electronic Structure, O. Eisenstein and R. Hoffmann, J. Amer. Chem. Soc., 103, 4308-4320 (1981).
171. Some Geometrical and Electronic Features of the Intermediate Stages of Olefin Metathesis, O. Eisenstein, R. Hoffmann and A. R. Rossi, J. Amer. Chem. Soc., 103, 5582-5584 (1981).
172. A Highly Distorted Octahedral d4 Compound, Mo(t-BuS)2(t-BuNC)4, M. Kamata, K. Hirotsu, T. Higuchi, K. Tatsumi, R. Hoffmann and S. Otsuka, J. Amer. Chem. Soc., 103, 5772-5778 (1981).
173. Extended Hückel Molecular Orbital Calculations on Dodecahedral Metalloboranes Which Do Not Conform to the Polyhedral Skeletal Electron Pair Theory, D. N. Cox, D. M. P. Mingos and R. Hoffmann, J. Chem. Soc. Dalton Trans., 1788-1797 (1981).
174. A-Frames, D. M. Hoffman and R. Hoffmann, Inorg. Chem., 20, 3543-3555 (1981).
175. Metalloporphyrins with Unusual Geometries. II. Slipped and Skewed Bimetallic Structures, Carbene and Oxo Complexes, Insertions into Metal-Porphyrin Bonds, K. Tatsumi and R. Hoffmann, Inorg. Chem., 20, 3771-3784 (1981).
176. Quantenchemische Berechnungen von SiO2-Oberflächenclustern und ihren Adsorptions-und Oberflächenreaktionen, H. H. Dunken and R. Hoffmann, Z. Phys. Chem., 125, 207-238 (1981).
177. A Reaction Path for Halogen Elimination from CX2Y2 and Its Dynamical Implications, S. R. Cain, R. Hoffmann and E. R. Grant, J. Phys. Chem., 85, 4046-4051 (1981).
178. Theoretical Studies of Some Metalloporphyrins of Unusual Structure, K. Tatsumi and R. Hoffmann, in "Hemoglobin and Oxygen Binding," ed. Chien Ho, Elsevier North Holland Inc., p. 75, 1982.
179. Piano Stool Complexes of the CpML4 Type, P. Kubacek, R. Hoffmann and Z. Havlas, Organometallics, 1, 180-188 (1982).
180. On Coupling Carbenes and Carbynes, R. Hoffmann, C. N. Wilker and O. Eisenstein, J. Amer. Chem. Soc., 104, 632-634 (1982).
181. Reductive Elimination, R. Hoffmann, in "IUPAC. Frontiers of Chemistry," ed. K. J. Laidler, Pergamon Press, pp. 247-263, Oxford, 1982.
182. Structural and Theoretical Evidence for Participation of the Second Acetylene π Orbital in Transition Metal Alkyne Complexes, K. Tatsumi, R. Hoffmann and J. Templeton, Inorg. Chem., 21, 466-468 (1982).
183. Cyclobutadiene Complexes and the Role of Ligand Nonbonding or Peripheral Orbitals, S.-Y. Chu and R. Hoffmann, J. Phys. Chem., 86, 1289-1297 (1982).
184. Novel Acetylene Mo(II) Complexes, Mo(t-BuS)2(t-BuNC)2(RCCR') R, R' = H or Ph, M. Kamata, T. Yoshida, S. Otsuka, K. Hirotsu, T. Higuchi, M. Kida, K. Tatsumi and R. Hoffmann, Organometallics, 1, 227-230 (1982).
185. Perpendicular and Parallel Acetylene Complexes, D. M. Hoffman, R. Hoffmann and C. R. Fisel, J. Amer. Chem. Soc., 104, 3858-3875 (1982).
186. The Transformations of Parallel and Perpendicular L2M(-Acetylene)ML2 Complexes, D. M. Hoffman and R. Hoffmann, J. Chem. Soc., Dalton Trans., 1471-1482 (1982).
187. Electronic Origin of the Thermochromic Effect in 2, 2', 5, 5' —Tetramethyldistibolyl, T. Hughbanks, R. Hoffmann, M.-H. Whangbo, K. A. Stewart, O. Eisenstein and E. Canadell, J. Amer. Chem. Soc., 104, 3876-3879 (1982).
188. Building Bridges Between Inorganic and Organic Chemistry, R. Hoffmann, in "Les Prix Nobel, 1981,” Almqvist and Wiksell, Stockholm, 1982. Reprinted in Angew. Chem., 94, 725-738 (1982); Angew. Chem. Int. Ed. Engl., 21, 711-724 (1982). Reprinted in Kemija u Industriji, 32, 603-618 (1983).
189. Oxygen K Near-edge Fine Structure: An Electron-energy-loss Investigation with Comparisons to New Theory for Selected 3e Transition-metal Oxides. L. A. Grunes, R. D. Leapman, C. N. Wilker, R. Hoffmann and A. B. Kunz, Phys. Rev. B., 25, 7157-7173 (1982).
190. The (Mo3Se3-) Chain, T. Hughbanks and R. Hoffmann, Inorg. Chem., 21, 3578-3580 (1982).
191. On the Existence of Binuclear π-Bonded Dinitrogen Complexes, K. I. Goldberg, D. M. Hoffman and R. Hoffmann, Inorg. Chem., 21, 3863-3868 (1982).
192. Dimetallated Olefins, D. M. Hoffman and R. Hoffmann, Organometallics, 1, 1299-1302 (1982).
193. A Theoretical Prescription for Reductive Coupling of CO and CNR Ligands, R. Hoffmann, C. N. Wilker, S. J. Lippard, J. L. Templeton and D. C. Brower, J. Amer. Chem. Soc., 105, 146-147 (1983).
194. Molybdenum Chalcogenides: Clusters, Chains and Extended Solids. The Approach to Bonding in Three Dimensions, T. Hughbanks and R. Hoffmann, J. Amer. Chem. Soc., 105, 1150-1162 (1983).
195. Haptotropic Rearrangements of Polyene-MLn Complexes. II. Bicyclic Polyene- MCp, -M(CO)3 Systems, T. A. Albright, P. Hofmann, R. Hoffmann, C. P. Lillya and P. A. Dobosh, J. Amer. Chem. Soc., 105, 3396-3411 (1983).
196. Chains of Trans-Edge Sharing Molybdenum Octahedra: Metal-Metal Bonding in Extended Systems, T. Hughbanks and R. Hoffmann, J. Amer. Chem. Soc., 105, 3528-3537 (1983).
197. A Hypothetical Metallic Allotrope of Carbon, R. Hoffmann, T. Hughbanks, M. Kertesz and P. H. Bird, J. Amer. Chem. Soc., 105, 4831-4832 (1983).
198. Metallacyclobutane Rearrangements, C. N. Wilker and R. Hoffmann, J. Amer. Chem. Soc., 105, 5285-5290 (1983).
199. Coupling Methylenes, Methylenes and Other π-Systems on One or Two Metal Centers, C. N. Wilker, R. Hoffmann and O. Eisenstein, Nouv. J. Chim., 7, 535-544 (1983).
200. Change of C-C Bond Length in Layers of Graphite upon Charge Transfer, M. Kertesz, F. Vonderviszt and R. Hoffmann, in "Intercalated Graphites," ed. M. S. Dresselhaus, Elsevier, 1983.
201. Marcasite and Arsenopyrites: Structure, Bonding and Electrical Properties, S. D. Wijeyesekera and R. Hoffmann, Inorg. Chem., 22, 3287-3300 (1983).
202. Higher Order Peierls Distortion of One-Dimensional Carbon Skeletons, M. Kertesz and R. Hoffmann, Sol. State Comm., 47, 97-102 (1983).
203. Complexes with Interactions Between Metals and Aliphatic Groups of Boron Compounds. I. Synthesis and Reactivity of (5-Cyclopentadienyl)-Cobalt (5 - 1.3 Diborolene) Complexes. A Novel Type of Sandwich Compounds with a Penta-Coordinated Carbon Atom. Molecular Structure of (5 - Cyclopentadienyl) cobalt 1.3.4.5-Tetraethyl-2-Methyl-2.3 Diborolene; Extended Hückel, and INDO MO studies, J. Edwin, M. C. Bohn, N. Chester, D. M. Hoffman, R. Hoffmann, H. Pritzkow, W. Siebert, K. Stumpf and H. Wadepohl, Organometallics, 2, 1666-1674 (1983).
204. Stabilizing Cyclic Ozone Through Transition Metal Complexation, S. Sung and R. Hoffmann, J. Mol. Sci. (Wuhan, China), 1, 1-12 (1983).
205. A Molecular Orbital Analysis of the Bonding Capabilities of CS2 and CO2 Toward Transition Metal Fragments, C. Mealli, R. Hoffmann and A. Stockis, Inorg. Chem., 23, 56-65 (1984).
206. A One-Dimensional Polymeric Ribbon Alternative to the Aggregation of d8 ML4 Fragments, R. Hoffmann, C. Minot and H. B. Gray, J. Amer. Chem. Soc., 106, 2001-2005 (1984).
207. C-H and H-H Activation in Transition Metal Complexes and on Surfaces, J.-Y. Saillard and R. Hoffmann, J. Amer. Chem. Soc., 106, 2006-2026 (1984).
208. Finite and Infinite Ribbons: From Platinum Alkyne Complexes to Extended Structures of the K2PtAs2 Type, D. J. Underwood, M. Nowak and R. Hoffmann, J. Amer. Chem. Soc., 106, 2837-2847 (1984).
209. Octahedral vs. Trigonal Prismatic Coordination and Clustering in Transition Metal Dichalcogenides, M. Kertesz and R. Hoffmann, J. Amer. Chem. Soc., 106, 3453- 3460 (1984).
210. Dinuclear Reductive Eliminations, G. Trinquier and R. Hoffmann, Organometallics, 3, 370-380 (1984).
211. Alkyne Scission on a Trimetallic Framework: Experimental Evidence and Theoretical Analysis, A. D. Clauss, J. R. Shapley, C. N. Wilker and R. Hoffmann, Organometallics, 3, 619-623 (1984).
212. Alkyl Shifts Between Transition Metals and Coordinated Main Group Atoms, J. V. Ortiz, Z. Havlas and R. Hoffmann, Helv. Chim. Acta, 67, 1-17 (1984).
213. - vs. π-Bonding in Organoactinides and Possibilities of CO Coordination to Actinides, K. Tatsumi and R. Hoffmann, Inorg. Chem., 23, 1633-1634 (1984).
214. Transition Metal Carbides: A Comparison of Bonding in Extended and Molecular Interstitials, S. D. Wijeyesekera and R. Hoffmann, Organometallics, 3, 949-961 (1984).
215. The Reactivity of Transition Metal Cluster Carbides Which Have an Exposed Carbon Atom, S. D. Wijeyesekera, R. Hoffman and C. N. Wilker, Organometallics, 3, 962-970 (1984).
216. The Graphite to Diamond Transformation, M. Kertesz and R. Hoffmann, J. Sol. State Chem., 54, 313-319 (1984).
217. Evaluation of Moments and Their Application in Hückel MO Theory, Y. Jiang, A. Tang and R. Hoffmann, Theor. Chim. Acta., 66, 183-192 (1984).
218. Trinuclear Clusters of Early Transition Metals: Jahn-Teller Distortions and Electronic Structure, Y. Jiang, A. Tang, R. Hoffmann, J. Huang and J. Lu, Organometallics, 4, 27-34 (1984).
219. Lead Monoxide: Electronic Structure and Bonding, G. Trinquier and R. Hoffmann, J. Phys. Chem., 88, 6696-6711 (1984).
220. How Carbon Monoxide Bonds to Metal Surfaces, S. Sung and R. Hoffmann, J. Amer. Chem. Soc., 107, 578-584 (1985).
221. N- vs. O-Linkage andvs.π Bonding in Transition Metal Complexes of N20 and NCO-, D. F. Tuan and R. Hoffmann, Inorg. Chem., 24, 871-876 (1985).
222. The Regiospecific Reaction of Nucleophiles with (5 - cyclohexadienyl) (6 - arene) FeII cations: A Frontier Orbital Controlled Route to (4 - cyclohexadiene) (6 - benzene) Fe0 and Derivatives, D. Astruc, P. Michaus, A. M. Madonik, J.-Y. Saillard and R. Hoffmann, Nouv. J. Chim., 9, 41-50 (1985).
223. Binuclear and Polymeric Gold (I) Complexes, Y. Jiang, S. Alvarez and R. Hoffmann, Inorg. Chem., 24, 749-757 (1985).
224. Six and Five Vertex Organometallic Clusters, J.-F. Halet, R. Hoffmann, J.-Y. Saillard, Inorg. Chem., 24, 1695-1700 (1985).
225. Hydride Bridges Between LnCp2 Centers, J. V. Ortiz and R. Hoffmann, Inorg. Chem., 24, 2095-2104 (1985).
226. 2 - Acyl Complexes of Group IV Metals and of Actinides, P. Hofmann, P. Stauffert, K. Tatsumi, A. Nakamura and R. Hoffmann, Organometallics, 3, 404-406 (1985).
227. CO Activation by Biscyclopentadienyl Complexes of Group IV Metal and Actinides: 2 - Acyl Complexes. K. Tatsumi, A. Nakamura, P. Hofmann, P. Stauffert and R. Hoffmann, J. Amer. Chem. Soc., 107, 4440-4451 (1985).
228. Hypervalent Tellurium in One-dimensional Extended Structures Containing Te5n- Units, J. Bernstein and R. Hoffmann, Inorg. Chem., 24, 4100-4108 (1985).
229. Dimerization and Stacking in Transition Metal Bisdithiolenes and Tetrathiolates, S. Alvarez, R. Vicente and R. Hoffmann, J. Amer. Chem. Soc., 107, 6253-6277 (1985).
230. Triangular Platinum and Nickel Clusters: The "Tinker-Toy" Construction of Chains with High Nuclearity, D. J. Underwood, R. Hoffmann, K. Tatsumi, A. Nakamura and Y. Yamamoto, J. Amer.Chem. Soc., 107, 5968-5980 (1985).
231. A Possible Mechanism of Formation of Polynuclear Molybdenum Clusters, J. Huang, J. Lu, Y. Jiang and R. Hoffmann, Scientia Sinica, 28, 1035-1041 (1985).
232. Hydrogen Migration in Transition Metal Alkyne and Related Complexes, J. Silvestre and R. Hoffmann, Helv. Chim. Acta., 68, 1461-1507 (1985).
233. C2Hn Fragments on Transition Metal Surfaces, J. Silvestre and R. Hoffmann, Langmuir, 1, 621-647 (1985).
234. Bonding in Some Nitrosylated Iron-Sulfur Clusters, S. Sung, C. Glidewell, A. R. Butler and R. Hoffmann, Inorg. Chem., 24, 3856-3859 (1985).
235. Making and Breaking Bonds in the Solid State: The ThCr2Si2 Structure, C. Zheng and R. Hoffmann, J. Phys. Chem., 89, 4175-4181 (1985).
236. Tetrahedral and Square Planar One-Dimensional Chains: The Interplay of Crystal Field and Band Width in MS2 Compounds, J. Silvestre and R. Hoffmann, Inorg. Chem., 24, 4108-4119 (1985).
237. The Mechanism of Generation of Hydrogen from Transition Metal Dithiolenes, S. Alvarez and R. Hoffmann, Anal. Soc. Real., 82, 52-56 (1986).
238. An Unusual Electron Count and Electron-Deficient Multi-Center Bonding in One Class of Intermetallics: The BaAl4, CaAl2Zn2, CeMg2Si2 and FCC Al Structures, C. Zheng and R. Hoffmann, Z. Naturforsch., 41b, 292-320 (1986).
239. An Unusual Trimetallic Cluster and its Hypothetical Solid State Counterparts, M. C. Zonnevylle, J. Silvestre and R. Hoffmann, J. Amer. Chem. Soc., 108, 1509-1517 (1986).
240. Binding of Alkenes to the Ligands in OsO2X2(X=O, NR) and CpCo(NO)2. A Frontier Orbital Study of the Formation of Intermediates in the Transition Metal Catalyzed Synthesis of Diols, Amino Alcohols and Diamines, K. A. Jørgensen and R. Hoffmann, J. Amer. Chem. Soc., 108, 1867-1876 (1986).
241. Site Preferences and Bond Length Differences in CaAl2Si2 Type Zintl Compounds, C. Zheng, R. Hoffmann, R. Nesper and H.-G. von Schnering, J. Amer. Chem. Soc., 108, 1876-1884 (1986).
242. NO Chemisorption on Ni(111): Coverage Effects, Site Preferences and Adsorption Geometry, S. Sung, R. Hoffmann and P. A. Thiel, J. Phys. Chem., 90, 1380-1388 (1986).
243. A Second-Order Jahn-Teller Distortion in the Solid: The Phase Transition in VSx., J. Silvestre, W. Tremel and R. Hoffmann, J. Less. Comm. Met., 116, 113-128 (1986).
244. The Close Ties Between Organometallic Chemistry, Surface Science and The Solid State, R. Hoffmann, Pure Appl. Chem., 58, 481-494 (1986).
245. A Frontier Orbital Investigation of the Mechanism of Epoxidation of Alkenes Using [MoO(O2), M=Cr, Mo, W], K. A. Jørgensen and R. Hoffmann, Acta Chem. Scand. B, 40, 411-419 (1986).
246. Donor Acceptor Layer Formation in the Solid: The CaBe2Ge2 Structure, C. Zheng and R. Hoffmann, J. Amer. Chem. Soc., 108, 3078-3088 (1986).
247. A Theoretical and Chemical View of Surface Chemistry: Chemisorption and Reactions of Acetylene, J. Silvestre and R. Hoffmann, J. Vac. Sci. Technol. A, 4(3), 1336-1342 (1986).
248. Moving from Discrete Molecules to Extended Structures: A Chemical and Theoretical Approach to the Solid State, R. Hoffmann and C. Zheng, in "Quantum Chemistry: The Challenge of Transition Metals and Coordination Chemistry," ed. A. Veillard, D. Reidel Publishing Co., 1986, pp. 425-443.
249. Symmetric vs. Asymmetric Linear M-X-M Linkages in Molecules, Polymers and Extended Networks, R. A. Wheeler, M.-H. Whangbo, T. Hughbanks, R. Hoffmann, J. K. Burdett and T. A. Albright, J. Amer. Chem. Soc., 108, 2222-2236 (1986).
250. Adsorption of Methoxy on Cu(100), D. Zeroka and R. Hoffmann, Langmuir, 2, 553-558 (1986).
251. H-H and C-H Activation Reactions at d0 Metal Centers, H. Rabaâ, J.-Y. Saillard and R. Hoffmann, J. Amer. Chem. Soc., 108, 4327-4333 (1986).
252. Transitions Between NiAs and MnP Type Phases: An Electronically Driven Distortion of Triangular (36) Nets, W. Tremel, R. Hoffmann and J. Silvestre, J. Amer. Chem. Soc., 108, 5174-5187 (1986).
253. A Novel Electron Count and Metal-Metal Multiple Bonding in Trigonal Prismatic Clusters, R. A. Wheeler and R. Hoffmann, Angew. Chem., 98, 828 (1986).
254. Reactivity of Alkynes toward 2-CX2 (X=S, Se) Metal Complexes. 1. The [2+2] Condensation of an Alkyne on a Metal Carbene: An Experimental and Theoretical Study. 2. Formation and X-Ray Structure of Unusual Doubly and Triply Condensed Cyclic Systems, C. Bianchini, C. Mealli, A. Meli, M. Sabat, J. Silvestre and R. Hoffmann, Organometallics, 5, 1733-1742 (1986).
255. Some Problems in the Oxidative Addition and Binding of an Ethylene to a Transition Metal Center, J. Silvestre, M. J. Calhorda, R. Hoffmann, P. O. Stoutland and R. G. Bergman, Organometallics, 5, 1841-1851 (1986).
256. Double Carbonylation of Actinide Biscyclopentadienyl Complexes, Experimental and Theoretical Aspects, K. Tatsumi, A. Nakamura, P. Hofmann, R. Hoffmann, K. G. Moloy, T. J. Marks, J. Amer. Chem. Soc., 108, 4467-4476 (1986).
257. The Band Structure of MoSi2, J. Silvestre and R. Hoffmann, Rev. Chim. Miner, 23, 299-312 (1986).
258. Transition Metal Nitrides, Organic Polyenes, and Phosphazenes: A Structural and Orbital Analogy, R. A. Wheeler, R. Hoffmann and J. Strähle, J. Amer. Chem. Soc., 108, 5381-5387 (1986).
259. The Stereoelectronic Causes of an Unusual Coordination Geometry of an Acetylene, M. J. Calhorda and R. Hoffmann, Organometallics, 5, 2181-2187 (1986).
260. A Novel Route to Metallacyclopropene (2-vinyl) Complexes from Alkynes: Synthesis and X-ray Crystal Structure of Trans-[ReCl(=C(CH2Ph)CH2) Ph2PCH2CH2PPH2)2[BF4], A. J. Pombeiro, D. L. Hughes, R. L. Richards, J. Silvestre and R. Hoffmann, J. Chem. Soc., Chem. Commun., 108, 1125-1127 (1986).
261. A New Magic Cluster Electron Count and Metal-Metal Multiple Bonding, R. A. Wheeler and R. Hoffmann, J. Amer. Chem. Soc., 108, 6605-6610 (1986).
262. Bonding and Electronic Structure of Superconducting NbPS, D. A. Keszler and R. Hoffmann, J. Amer. Chem. Soc., 109, 118-124 (1987).
263. Square Nets of Main Group Elements in Solid State Materials, W. Tremel and R. Hoffmann, J. Amer. Chem. Soc., 109, 124-140 (1987).
264. Tin Sulfide, (Te2)2I2 and Related Compounds: Symmetry Controlled Deformations in Solid State Materials, W. Tremel and R. Hoffmann, Inorg. Chem., 26, 118-127 (1987).
265. Bonding in BaPdSn3 Type Structures, J. Li and R. Hoffmann, Z. Naturforsch., 41b, 1399-1415 (1987).
266. Sigma Bond Cleavage in Coordinated Dioxygen: The Case of the µ-peroxo Complex, [(THF)3Cl2VIII-(022-)-VIIICl2(THF)3] and Vanadyl Formation in Solution, P. Chandrasekhar, R. A. Wheeler and R. Hoffmann, Inorg. Chim. Acta, 129, 51-59 (1987).
267. Coadsorbate Interactions: Sulfur and CO on Ni(100), M. C. Zonnevylle and R. Hoffmann, Langmuir, 3, 452-459 (1987).
268. Real and Hypothetical Examples of Bridging by 2-CS2 Ligands, M. C. Zonnevylle, R. Hoffmann, C. Mealli, and C. Bianchini, Gazzetta Chimica Italiana, 117, 117-124 (1987).
269. Electronic and Steric Factors Determining the Asymmetric Epoxidation of Allylic Alcohols by Titanium-Tartrate Complexes (The Sharpless Epoxidation), K. A. Jørgensen, R. A. Wheeler, and R. Hoffmann, J. Amer. Chem. Soc., 109, 3240-3246 (1987).
270. Summary Abstract: Electronic Factors in Thiophene Adsorption and Hydrodesulfurization on MoS2 Surfaces, Theoretical Aspects, M. C. Zonnevylle and R. Hoffmann, J. Vac. Sci. Tech., A5(4), 635-637 (1987).
271. Summary Abstract: A Theoretical Analysis of the Deactivation of Metal Surfaces Upon Carburization, S. A. Jansen and R. Hoffmann, J. Vac. Sci. Tech., A5(4), 637-640 (1987).
272. 3,4-Connected Carbon Nets: Through-Space and Through Bond Interactions in the Solid State, K. M. Merz, Jr., R. Hoffmann, and A. T. Balaban, J. Amer. Chem. Soc., 109, 6742-6751 (1987).
273. How Chemistry and Physics Meet in the Solid State, R. Hoffmann, Angew. Chem., 99, 871-906 (1987); Angew. Chem. Int. Ed. Engl. 26, 846-878 (l987).
274. YCoC, A Simple Organometallic Polymer in the Solid State with Strong Co-C Bonding, R. Hoffmann, J. Li, and R. A. Wheeler, J. Amer. Chem. Soc., 109, 6600-6602 (1987).
275. Complementary Local and Extended Views of Bonding in the ThCr2Si2 and CaAl2Si2 Structures, C. Zheng and R. Hoffmann, J. Sol. State Chem., 72, 58-71 (1988).
276. Orbital Interactions in Phyllosilicates: Perturbations of an Idealized Two-Dimensional Infinite Silicate Frame, W. Bleam and R. Hoffmann, Phys. Chem. Minerals., 15, 398-408 (1988).
277. Ca3Al2Si2: An Inorganic Structure Analogous to but Not Isoelectronic with Polyacene, J. Li and R. Hoffmann, J. Phys. Chem., 92, 887-893 (1988).
278. Surface Chemistry of Transition Metal Carbides: A Theoretical Analysis, S. A. Jansen and R. Hoffmann, Surf. Sci., 197, 474-508 (1988).
279. Bonding and Coupling of C1 Fragments on Metal Surfaces, C. Zheng, Y. Apeloig and R. Hoffmann, J. Amer. Chem. Soc., 110, 749-774 (1988).
280. A Chemical and Theoretical Way to Look at Bonding on Surfaces, R. Hoffmann, Rev. Mod. Phys., 60, 601-628 (1988).
281. Electronic Mechanisms Associated with Bond-Stretch Isomerism in Transition-Metal Complexes, Y. Jean, A. Lledos, J. K. Burdett, and R. Hoffmann, J. Chem. Soc., Chem. Commun., 140-142 (1988).
282. Bond-Stretch Isomerism in Transition-Metal Complexes, Y. Jean, A. Lledos, J. K. Burdett and R. Hoffmann, J. Amer. Chem. Soc., 110, 4506-4516 (1988).
283. Thiophene Hydrodesulfurization on MoS2: Theoretical Aspects, M. C. Zonnevylle, R. Hoffmann, and S. Harris, Surf. Sci., 199, 320-360 (1988).
284. d10-d10 Interactions: Multinuclear Cu(I) Complexes, K. M. Merz, Jr. and R. Hoffmann, Inorg. Chem., 27, 2120-2127 (1988).
285. The Nature of the Bonding in Layered Compounds of Graphite with Transition Metals (in Russian), W. Tremel, R. Hoffmann, M. E. Vol'pin and Yu. N. Novikov, Metalloorganicheskaya Khimia, 1, 1370 (1988).
286. Isomorphous Substitution in Phyllosilicates as an Electronegativity Perturbation: Its Effect on Bonding and Charge Distribution, W. F. Bleam and R. Hoffmann, Inorg. Chem., 27, 3180-3186 (1988).
287. The Adsorption of Benzotriazole on Copper and Cuprous Oxide, M. C. Zonnevylle and R. Hoffmann, J. Vac. Sci. Tech., A6(3), 885-886 (1988).
288. A Reciprocal Space Approach to the Orbitals of Truncated Crystals, R. A. Wheeler, L. Piela and R. Hoffmann, J. Amer. Chem. Soc., 110, 7302-7315 (1988).
289. Trans-Edge-Sharing Molybdenum Octahedra: A Reciprocal Space Approach to Metal-Metal Bonding in Finite Chains, R. A. Wheeler and R. Hoffmann, J. Amer. Chem. Soc., 110, 7315-7325 (1988).
290. “Solids and Surfaces: A Chemist's View of Bonding in Extended Structures,” R. Hoffmann, VCH, New York, 1988. Translated into Russian by A. L. Tchougreev, Mir, Moscow, 1990.
291. Citation Classic. Bonding Capabilities of Transition Metal Carbonyl Fragments, M. Elian and R. Hoffmann, Current Contents, 28(44), 18 (1988).
292. Dimensionality, Metal-Metal and Metal-Oxygen Bonding in the NaNb3O6 Structure, M. J. Calhorda and R. Hoffmann, J. Amer. Chem. Soc., 110, 8376-8384 (1988).
293. Metal-Metal Interactions, A Pairing Distortion, and S-Lined Channels in the M2Ta9S6 Structure, M. J. Calhorda and R. Hoffmann, Inorg. Chem., 27, 4679-4686 (1988).
294. Deformations in Mixed-Valence Cu(I)-Cu(II) Polymers, P. Sherwood and R. Hoffmann, Inorg. Chem., 28, 509-518 (1989).
295. Super-Dense Carbon, C8: Supercubane or Analogue of y-Si? R. L. Johnston and R. Hoffmann, J. Amer. Chem. Soc., 111, 810-819 (1989).
296. How C-C Bonds Are Formed and How They Influence Structural Choices in Some Binary and Ternary Metal Carbides, J. Li and R. Hoffmann, Chem. Mat., 1, 83-101 (1989).
297. Inorganic Rings, Intact and Cleaved, Between Two Metal Fragments, W. Tremel, R. Hoffmann and M. Kertesz, J. Amer. Chem. Soc., 111, 2030-2039 (1989).
298. The Richness of Structures Available to CpMS4MCp Complexes, W. Tremel, R. Hoffmann and E. D. Jemmis, Inorg. Chem., 28, 1213-1224 (1989).
299. The Role of Surface Bonding on Liquid-Crystal Alignment at Metal Surfaces, P. N. Sanda, D. B. Dove, H. L. Ong, S. A. Jansen and R. Hoffmann, Phys. Rev. A., 39(5), 2653-2658 (1989).
300. Adsorption of Organo-Rhodium Species on Metal-Oxide Surfaces: Theoretical Aspects, J.-F. Halet and R. Hoffmann, J. Amer. Chem. Soc., 111, 3548-3559 (1989).
301. Conjugation in the 3-Connected Net: The AlB2 and ThSi2 Structures and Their Transition Metal Derivatives, C. Zheng and R. Hoffmann, Inorganic Chemistry, 28, 1074-1080 (1989).
302. Citation Classic. A Simple Quantum Chemical Method, R. Hoffmann, Current Contents, 29(19), 20 (1989).
303. The Mode of Action of Carbonic Anhydrase, K. M. Merz, R. Hoffmann and M. J. S. Dewar, J. Amer. Chem. Soc., 111, 5636-5649 (1989).
304. Reactivity of Alkynes Toward -2-CS2 Metal Complexes. 2. A Theoretical Discussion on the Coupling Products Obtainable with Iron Fragments and Their Relative Stability, J. Li, R. Hoffmann and J. Silvestre, Organometallics, 8, 1921-1928 (1989).
305. Reactivity of Alkynes Toward M-2-CS2 Metal Complexes. 3. The Couplin Products Obtainable with Bis-cyclopentadienyl Molybdenum Fragments and Their Relative Stability, F. Conan, J. Sala-Pala, J. Guerchais, R. Mercier, L. Toupet, J. Li, R. Hoffmann and C. Mealli, Organometallics, 8, 1929-1941 (1989).
306. Bonding in the SrSnP and CaGaN Structures, D. Lj. Vuckovic and R. Hoffmann, Math/Chem/Comp, 1988, ed. A. Graovac, Elsevier, Amsterdam, 1989, pp. 327-338.
307. The Electronic Structure of One-Dimensional Linear Halogen-Bridged Gold- Chains, C. Janiak and R. Hoffmann, Inorg. Chem., 28, 2743-2747 (1989).
308. Electronic Structure of A New Ternary Chalcogenide: NbNiTe5, J.-F. Halet, R. Hoffmann, W. Tremel, E. W. Liimatta and J. A. Ibers, Chem. Mat., 1, 451-459 (1989).
309. Covalent Effects in Molecule-Surface Charge Exchange: O2 on Ag(111), M. C. Zonnevylle, P. J. van den Hoeck, R. A. van Santen and R. Hoffmann, Surf. Sci., 223, 233-257 (1989).
310. TlI-TlI Interactions in the Molecular State — An MO Analysis, C. Janiak and R. Hoffmann, Angew. Chem., 101, 1706-1708 (1989); Angew. Chem. Int. Ed. Engl., 28, 1688-1690 (1989).
311. Progress in Linear Optics, Non-Linear Optics and Surface Alignment of Liquid Crystals, H. L. Ong, R. B. Meyer, A. J. Hurd, A. J. Karn, M. Arakelian, Y. R. Shen, P. N. Sanda, D. B. Dove, S. A. Jansen and R. Hoffmann, Mol. Cryst. Liq. Cryst., 179, 365-375 (1990).
312. Adsorption and Reactions of Cyclic Sulfides on Mo(110), M. J. Calhorda, C. M. Friend and R. Hoffmann, J. Amer. Chem. Soc., 112, 50-61 (1990).
313. The Coupling of Thionitrosyls and Nitrosyls on Rhenium Fragments; A Molecular Orbital Analysis, M. Kersting and R. Hoffmann, Inorg. Chem., 29, 279-284 (1990).
314. PF3, PF2 and PF on Ni(111): Theoretical Aspects of Their Chemisorption, A.-W. E. Chan and R. Hoffmann, J. Chem. Phys., 92, 699-708 (1990).
315. Oxygen Transfer to Ethylene Catalyzed by the Ag(110) Surface, K. A. Jørgensen and R. Hoffmann, J. Phys. Chem., 94, 3046-3054 (1990).
316. Adsorption and Coadsorption of CO and NO on the Rh(100) Surface: A Theoretical Analysis, D. Lj. Vuckovic, S. A. Jansen and R. Hoffmann, Langmuir, 6, 732-746 (1990).
317. Coadsorption of Carbon Monoxide and Hydrogen on the Ni(100) Surface: A Theoretical Investigation of Site Preferences and Surface Bonding, J. Li, B. Schiøtt, R. Hoffmann and D. M. Proserpio, J. Phys. Chem., 94, 1554-1564 (1990).
318. A Helical Face-Sharing Tetrahedron Chain with Irrational Twist, Stella Quadrangula and Related Matters, C. Zheng, R. Hoffmann and D. R. Nelson, J. Amer. Chem. Soc., 112, 3784-3791 (1990).
319. Electronic Structure of the Non-Classical Trimetallic Alkyne Cluster Complex Os3(CO)9(µ-H)2(µ3-HC2NEt2), Z. Nomikou, J.-F. Halet, R. Hoffmann, J. T. Tanner and R. D. Adams, Organometallics, 9, 588-595 (1990).
320. A Theoretical Study of Chemisorption of Acetylene on the Cu(100) Surface, Y.-T. Wong and R. Hoffmann, J. Chem. Soc. Faraday Trans., 86, 553-559 (1990).
321. Ge-Ge Bonding in the High-Pressure Modification of Lithium Germanide —A Near-Zintl Phase, P. Sherwood and R. Hoffmann, J. Amer. Chem. Soc., 112, 2881-2886 (1990).
322. The Kagomé Net: Band Theoretical and Topological Aspects, R. L. Johnston and R. Hoffmann, Polyhedron, 9(15/16), 1901-1911 (1990).
323. A Simple Way to Understand the Electronic Structures of the Tl-Ba-Ca-Cu-O High Tc Superconductors, Y.-T. Wong, A.-W. E. Chan and R. Hoffmann, Int. J. Mod. Phys. B, 4(4), 677-699 (1990).
324. Ethylidyne on the Rh(100) Surface: A Theoretical Investigation, B. Schiøtt, M. K. Awad, A. B. Anderson and R. Hoffmann, Langmuir, 6, 806-816 (1990).
325. Bonding in the Two-Dimensional Cu-Ga Layer of a Ca2Cu2Ga Crystal, C. Kollmar and R. Hoffmann, Inorg. Chem., 29, 2466-2475 (1990).
326. The Electronic Structure of Ba7Ga4Sb9, A Compound Seemingly Probing the Limits of the Zintl Concept, P. Alemany, S. Alvarez and R. Hoffmann, Inorg. Chem., 29, 3070-3073 (1990).
327. TlI-TlI and InI-InI Interactions: From the Molecular to the Solid State, C. Janiak and R. Hoffmann, J. Amer. Chem. Soc., 112, 5924-5946 (1990).
328. Electronic and Structural Properties of the Novel Chain Compound Ta4Te4Si, J. Li, R. Hoffmann, M. E. Badding and F. J. DiSalvo, Inorg. Chem., 29, 3943-3952 (1990).
329. Polyisocyanides: Electronic or Steric Reasons for Their Helical Structure?, C. Kollmar and R. Hoffmann, J. Amer. Chem. Soc., 112, 8230-8238 (1990).
330. A Comparative Study of the Chemisorption of Ethylene on Three Metal Surfaces: Ni(111), Pd(111) and Pt(111), Y.-T. Wong and R. Hoffmann, J. Chem. Soc. Faraday Trans., 86(24), 4083-4094 (1990).
331. Elucidation of the Initial Stages of the Oxidation of Si(111) Using Scanning Tunneling Microscopy and Spectroscopy, I.-W. Lyo, Ph. Avouris, B. Schubert and R. Hoffmann, J. Phys. Chem., 94, 4401-4403 (1990).
332. Molecules Waiting to Be Made, R. Hoffmann, New Scientist, 17, 44-48 (1990). Also in abbreviated form in Physica A177, 22-23 (1991). (In Russian), Zh. Vsesoyuz. Khim. Obshches. im. Mendeleeva, 36, 261-264 (1991).
333. The Large Range of Cr-Cr Quadruple Bond Distances: Structural and Theoretical Analysis, J. Losada, S. Alvarez, J. J. Novoa, F. Mota, R. Hoffmann and J. Silvestre, J. Amer. Chem. Soc., 112, 8998-9000 (1990).
334. The World of Chemistry, R. Hoffmann, Chem. Educ., 7(1), 16-17 (1990); also published in International Newsletter on Chemical Education, 33 (June 1990).
335. A One-Electron Perturbation Theory of Chemisorption, M. V. Basilevsky and R. Hoffmann, J. Chem. Phys., 93(5), 3635-3644 (1990).
336. Chemisorption of Carbon Monoxide on Three Metal Surfaces: Ni(111), Pd(111) and Pt(111): A Comparative Study, Y.-T. Wong and R. Hoffmann, J. Phys. Chem., 95, 859-867 (1991).
337. On the Formation of Maleic Anhydride on a Vanadyl Pyrophosphate Surface. A Theoretical Study of the Mechanism, B. Schiøtt, K. A. Jørgensen and R. Hoffmann, J. Phys. Chem., 95, 2297-2307 (1991).
338. Synthesis, NMR Spectra and Molecular Orbital Calculations of Ru and Os Dications of the Type [C5Me5MC5Me3(CH2)2]2+, A. Z. Kreidlin, E. I. Fedin, P. V. Petrovskii, M. I. Rybinskaya, R. M. Minyaev and R. Hoffmann, Organometallics, 10, 1206-1209 (1991).
339. The Electronic Structure of a [Tc2(µ-O)3Cp]n Polymer with a Very Short Metal- Metal Bond, A.W. Edith Chan, R. Hoffmann and S. Alvarez, Inorg. Chem., 30, 1086-1093 (1991).
340. Structure and Bonding in Cationic Cyclopentadienyliron Complexes Containing Thio-, Seleno-, and Telluroethers as Ligands, H. Schumann, A. M. Arif, A. L. Rheingold, C. Janiak, R. Hoffmann and N. Kuhn, Inorg. Chem., 30, 1618-1625 (1991).
341. Some Hypothetical Allotropes of Carbon, R. Hoffmann, in "Progress in Polymer Science," eds. B. C. Anderson and Y. Imanishi, Springer-Verlag Berlin Heidelberg (1991), pp. 379-380.
342. Molecular Orbital Analysis of the Orientation-Dependent Barrier to Direct Exchange Reactions, D. Proserpio, R. Hoffmann and R. D. Levine, J. Amer. Chem. Soc., 113, 3217-3225 (1991).
343. The Symmetrical Octasilsesquioxanes X8Si8O12: Electronic Structure and Reactivity, G. Calzaferri and R. Hoffmann, J. Chem. Soc. Dalton Trans., 917-928 (1991).
344. A Chemical Approach to the Orbitals of Organic Polymers, R. Hoffmann, C. Janiak and C. Kollmar, Macromolecules, 24, 3725-3746 (1991).
345. Transition Metal Borides with the Ta3B4 Crystal Structure: Their Electronic and Bonding Properties, R. M. Minyaev and R. Hoffmann, Chemistry of Materials, 3, 547-557 (1991).
346. Tri-tert-butylsilylimido Complexes of Titanium: Benzene C-H Activation and Structure of [(tBu3SiNH)Ti]2(µ-NSitBu3)2, C. C. Cummins, C. P. Schaller, G. D. Van Duyne, P. T. Wolczanski, E. A.-W. Chan and R. Hoffmann, J. Amer. Chem. Soc., 113, 2985-2994 (1991).
347. The Xe-Cl2 Conundrum: van der Waals Complex or Linear Molecule?, D. M. Proserpio, R. Hoffmann and K. C. Janda, J. Amer.Chem. Soc., 113, 7184-7189 (1991).
348. Surface Assisted Xe-Xe Bonding?, R. Hoffmann, M. Kersting and Z. Nomikou, J. Phys. Chem., 95, 4033-4037 (1991).
349. Anomalous Electronic Behavior in the Layered Halides Pr2X5; X=Br,I, H.-J. Meyer and R. Hoffmann, J. Solid State Chem., 95, 14-20 (1991).
350. From Chemisorption to Mechanism on Surfaces: An Exploration of the Pyrolysis of Triisobutylaluminum in the Chemical Vapor Deposition of Aluminum Thin Films, A.-W. E. Chan and R. Hoffmann, J. Vac. Sci. & Technol. A, 1569-1580 (1991).
351. Studies of the Linkage and Bonding of Triatomics in Transition Metal Complexes. Part 2. NCS Complexes, D. F.-T. Tuan, J. W. Reed, and R. Hoffmann, J. Mol. Str. (Theochem), 232, 111-121 (1991).
352. The Electronic Structure of Two Novel Carbides, Ca3Cl2C3 and Sc3C4, Containing C3 Units, H.-J. Meyer and R. Hoffmann, Z. anorg. allg. Chem., 607, 57-71 (1992).
353. Investigation of the Si(111)-(√3 x √3)R30°-Boron Surface Reconstruction by Simulated Annealing, Y.-T. Wong, B. Schubert and R. Hoffmann, J. Amer. Chem. Soc., 114, 2367-2371 (1992).
354. Bonding in Halocuprates, L. Subramanian and R. Hoffmann, Inorg. Chem., 31, 1021-1029 (1992).
355. Relationships Between Extended Structures and Molecular Clusters of Ni and Te, Z. Nomikou, B. Schubert, R. Hoffmann and M.L. Steigerwald, Inorg. Chem., 31, 2201-2209 (1992).
356. Molecular Mechanism of Photosynthetic Oxygen Evolution: A Theoretical Approach, D. Proserpio, R. Hoffmann and G. C. Dismukes, J. Amer. Chem. Soc., 114, 4374-4382 (1992).
357. An Orbital Analysis of Hydrogen Pairing in Non-Stoichiometric Transition Metal Hydrides, J.-F. Halet, J.-Y. Saillard, C. Koudou, C. Minot, Z. Nomikou, R. Hoffmann and C. Demangeat, Chem. Mater., 4, 153-161 (1992).
358. Theoretical Aspects of Photonitiated Chemisorption, Dissociation and Desorption of O2 on Pt(111), A. W. E. Chan, R. Hoffmann and W. Ho, Langmuir, 8, 1111-1119 (1992).
359. Distortions in the Structure of Calcium Carbide: A Theoretical Investigation, J. R. Long, H.-J. Meyer and R. Hoffmann, Inorg. Chem., 31, 1734-1740 (1992).
360. Bond Reactivities, Acidities, and Basicities within AMo3X3 Phases (A = Li, Na, K, In; X = Se, Te), R. Dronskowski and R. Hoffmann, Inorganic Chem, 31, 3107-3113 (1992).
361. A Theoretical Way of Aiding the Design of Solid State Syntheses, R. Dronskowski and R. Hoffmann, Advanced Materials, 4, 514-521 (1992).
362. Introduction to the Electronic Structure of Extended Systems, R. Hoffmann in "Modern Perspectives in Inorganic Crystal Chemistry," ed. E. Parthé, Kluwer Academic Publishers, Dordrecht, 1992, pp. 97-116.
363. Structural Preferences Among the Rare Earth Dicarbides: The Electronic Structure of LaC2 and ThC2, J. R. Long, J.-F. Halet, J.-Y. Saillard, R. Hoffmann, and H.- J. Meyer, New J. Chem., 16, 839-846 (1992).
364. Structure-Bonding Relationships in the Laves Phases, R. L. Johnston and R. Hoffmann, Z. anorg. allg. Chem., 616, 105-120 (1992).
365. Charge and Spin Density Waves in the Electronic Structure of Graphite. Application to Analysis of STM Images, A. L. Tchougreeff and R. Hoffmann, J. Phys. Chem., 96, 8993-8998 (1992).
366. Towards a Theory of the Room-Temperature Organometallic Charge-Transfer Ferromagnet, A. L. Tchougreeff and R. Hoffmann, J. Phys. Chem., 97, 350-356 (1993).
367. Coupling Nitrosyls as the First Step in the Reduction of NO on Metal Surfaces. The Special Role of Rhodium, T. R. Ward, R. Hoffmann and M. Shelef, Surface Science, 289, 85-99 (1993).
368. Dilead Structural Units in Lead Halide and Hydroxo/oxo Molecules, Clusters and Extended Structures Found in Molten Salts, Aqueous Solutions and the Solid State, L.A. Bengtsson and R. Hoffmann, J. Amer. Chem. Soc., 115, 2666-2676 (1993).
369. A Theoretical Study of the Initial Stages of Si(111)-7x7 Oxidation. 1: The Molecular Precursor, B. Schubert, P. Avouris and R. Hoffmann, J. Chem. Phys., 98, 7593-7605 (1993).
370. A Theoretical Study of the Initial Stages of Si(111)-7x7 Oxidation. 2: The Dissociated State and Formation of SiO4, B. Schubert, P. Avouris and R. Hoffmann, J. Chem. Phys., 98, 7606-7612 (1993).
371. Metal-Ceramic Adhesion: Quantum Mechanical Modeling of Transition Metal- Al2O3 Interfaces, P. Alemany, R. S. Boorse, J. M. Burlitch and R. Hoffmann, J. Phys. Chem., 97, 8464-8475 (1993).
372. Metal-Ceramic Interface Adhesion: Band Structure Calculations on Pt-NiO Couples, R. S. Boorse, P. Alemany, J. M. Burlitch and R. Hoffmann, Chem. Mater., 5, 459- 464 (1993).
373. Theoretical Study of Transition Metal Adhesion on Doped Al2O3, P. Alemany, R. S. Boorse, J. M. Burlitch and R. Hoffmann, Chem. Mater., 5, 465-471 (1993).
374. Rhenium-Carbon Bonding in Er2ReC2, an Organometallic Polymer in the Solid State, H. Deng and R. Hoffmann, Inorg. Chem., 32, 1991-1996 (1993).
375. The Electronic Structure of DyGe3, Katrin Albert, H.-Jürgen Meyer and, R. Hoffmann, J. Sol. State Chem., 106, 201-210 (1993).
376. The Potassium Promoter Function in the Oxidation of Graphite: An Experimental and Theoretical Study, C. Janiak, R. Hoffmann, P. Sjövall and B. Kasemo, Langmuir, 9, 3427-3440 (1993).
377. Adhesion of Rhodium, Palladium and Platinum to Alumina, and the Reduction of NO on the Resulting Surfaces: A Theoretical Analysis, T. R. Ward, P. Alemany and R. Hoffmann, J. Phys. Chem., 97, 7691-7699 (1993).
378. How N2 Might Be Activated by the FeMo-Cofactor in Nitrogenase, H. Deng and R. Hoffmann, Angew. Chem., 105, 1125-1127 (1993); Angew. Chem. Int. Ed. Engl., 32, 1062-1064 (1993).
379. Pyramidality and Metal-Metal Multiple Bonding: Structural Correlations and Theoretical Study, F. Moto, J. J. Novoa, J. Losada, S. Alvarez, R. Hoffmann and J. Silvestre, J. Amer. Chem. Soc., 115, 6216-6229 (1993).
380. Toroidal Nickel Thiolates; Structure and Bonding, P. Alemany and R. Hoffmann, J. Amer. Chem. Soc., 115, 8290-8297 (1993).
381. [Ni(P-tBu)6] and [Ni(SiH2)6] Are Isolobal, Related to [In{Mn(CO)4}5]2-, and Have 16-Electron Counts, H. Tang, D. M. Hoffman, T. A. Albright, H. Deng and R. Hoffmann, Angew. Chem. Int. Ed. Engl., 32, 1616-1618 (1993).
382. A Chemical and Theoretical Approach to Bonding on Surfaces, R. Hoffmann, J. Phys.:Condens. Mat. 5, 1-17 (1993).
383. Ternary Group VIII Hydrides: Ligand Field and Cation Orbital Effects in Their Electronic Structures, G. J. Miller, H. Deng and R. Hoffmann, Inorg. Chem., 33, 1330-1339 (1994).
384. Adhesion of Rhodium, Palladium and Platinum to Alumina and Nitric Oxide Reactions on the Resulting Surfaces: Model Calculations, T. R. Ward, P. Alemany and R. Hoffmann, in “Environmental Catalysis,” ed. J. N. Armor, ACS Symposium Series 552, American Chemical Society, Washington, 1994, pp. 140-157.
385. Crystal Orbital Displacement Analysis of Interactions in the Solid State. Applications to the Study of Host...Guest Interactions in the Hofmann Clathrates, E. Ruiz, S. Alvarez, R. Hoffmann and J. Bernstein, J. Amer. Chem. Soc., 116, 8307-8321 (1994).
386. Possible Hard Materials Based on Interpenetrating Diamond-Like Networks, D. M. Proserpio, R. Hoffmann and P. Preuss, J. Amer. Chem. Soc., 116, 9634-9637 (1994).
387. A Theoretical Study of Crystallochromy. Quantum Interference Effects in the Spectra of Perylene Pigments, P. M. Kazmaier and R. Hoffmann, J. Amer. Chem. Soc., 116, 9684-9691 (1994).
388. Dications of the Type 1,1'-[(C5Me4CH2)2M]2+ and [1,2(CH2)2C5Me3MC5Me5]2+ for the Iron Subgroup; 1H NMR-Spectra and Determination of Possible Rotamers for the 1,1'-Dications, M.I. Rybinskaya, A. Z. Kreindlin, P. V. Petrovskii, R. M. Minyaev and R. Hoffmann, Organometallics, 13, 3903-3908 (1994).
389. Distortions of Gallium Octahedra in Ba5Ga6 and the Likelihood of the Reported Phase Being Ba5Ga6H2, Q. Liu, R. Hoffmann and J. D. Corbett, J. Phys. Chem., 98, 9360-9364 (1994).
390. Spin-State Isomers and Bond Stretch Isomers: A Comment on the Article "Bond- Stretch Isomers: Fact not Fiction," G. Parkin and R. Hoffmann, Angew. Chem. Int. Ed. Engl., 33, 1462 (1994).
391. A Hypothetical Dense 3,4-Connected Carbon Net and Related B2C and CN2 Nets Built from 1,4-Cyclohexadienoid Units, M. J. Bucknum and R. Hoffmann, J. Amer. Chem. Soc., 116, 11456-11464 (1994).
392. Permethylated metallocenes as Suitable Models for the Preparation of Onium Mono- and Dications, M. I. Rybinskaya, A. Z. Kreindlin, R. Hoffmann and R. M. Minyaev, Izv. Akad. Nauk., Ser. Khim, 43, 1701-1708 (1994).
393. Polymeric Methyltrioxorhenium —Some Models for Its Electronic Structure, H. S. Genin, K. A. Lawler, R. Hoffmann, W. A. Herrmann, R. W. Fischer and W. Scherer, J. Amer. Chem. Soc., 117, 3244-3252 (1995).
394. An Approach to Understanding Bond Length/Bond Angle Relationship, W. A. Shirley, R. Hoffmann and V. S. Mastryukov, J. Phys. Chem., 99, 4025-4033 (1995).
395. The Bare and Acetylene Chemisorbed Si(001) Surface, and the Mechanism of Acetylene Chemisorption, Q. Liu and R. Hoffmann, J. Amer. Chem. Soc., 117, 4082-4092 (1995).
396. The Role of Orbital Interactions in Determining Ferromagnetic Coupling in Organic Molecular Assemblies, K. Yoshizawa and R. Hoffmann, J. Amer. Chem. Soc., 117, 6921-6926 (1995).
397. Potential Linear Chain Organic Ferromagnets, K. Yoshizawa and R. Hoffmann, Chem. Eur. J., 1, 403-413 (1995).
398. Interchain Interactions in One-Dimensional Periodic Systems: An Analysis of Second-Order Effects Causing Deformation, K. Yoshizawa and R. Hoffmann, J. Chem. Phys., 103, 2126-2131 (1995).
399. Theoretical Aspects of a Novel Mode of Hydrogen-Hydrogen Bonding, Q. Liu and R. Hoffmann, J. Amer. Chem. Soc., 117, 10108-10112 (1995).
400. Polythiene, a Novel Hypothetical Carbon-Sulfur Polymer, H. Genin and R. Hoffmann, J.Amer. Chem. Soc., 117, 12328-12335 (1995).
401. The Electronic Structures and Magnetic Properties of One-Dimensional ABO6 Chains in Sr3ABO6 (A = Co, Ni; B = Pt,Ir) and Two-Dimensional MO3 Sheets in InMO3
(M = Fe, Mn), G. V. Vajenine, R. Hoffmann and H.-C. zur Loye, Chemical Physics, 204, 469-478 (1996).
402. Compounds Containing Copper-Sulfur Layers: Electronic Structure, Conductivity, and Stability, G. V. Vajenine and R. Hoffmann, Inorg. Chem., 35, 451-457 (1996).
403. Electronic Structure of [Ta5(NH)4Cl17]6- - A Cluster with a Distorted Square Pyramidal Ta5 Core, K. A. Lawler and R. Hoffmann, Inorg. Chem., 35, 1431-1436 (1996).
404. Polyamidoimidonitride Clusters of Zirconium — A Molecular Orbital Study, K. A. Lawler, R. Hoffmann, M. M. Banaszak Holl and P. T. Wolczanski, Z. Anorg. Allg. Chem., 622, 392-400 (1996).
405. Hypothetical Three-Dimensional Metallic Compounds of C60 with Transition Metal Clusters, N. Goldberg and R. Hoffmann, J. Amer. Chem. Soc., 118, 3315-3316 (1996).
406. Theoretical Aspects of the Adhesion of Metals to Oxides and Nitrides,
P. Alemany, R. S. Boorse, J. M. Burlitch and R. Hoffmann, in “Chemical Physics on the Border of the XXXI Century,” Moscow, Nauka, 1996, pp. 89-103.
407. A 2,3-Connected Tellurium Net and the Cs3Te22 Phase, Q. Liu, N. Goldberg and R. Hoffmann, Chem. Eur. J., 2, 390-397 (1996).
408. Dioxygen Binding to Dinuclear Iron Centers on Methane Monooxygenase Models, K. Yoshizawa and R. Hoffmann, Inorg. Chem., 35, 2409-2410 (1996).
409. Hypothetical C60 Metal-Cluster Fullerides and Some General Aspects of Tetrahedral Cluster Bonding, N. Goldberg and R. Hoffmann, Inorg. Chem., 35 4369-4377 (1996).
410. The Fivefold Coordinate Carbon Center and Zr to H, B, and C. Bonding in a Zirconocene Complex, U. Radius, S. J. Silverio, R. Hoffmann and R. Gleiter, Organometallics, 15, 3737-3745 (1996).
411. Warwickites: Electronic Structure and Bonding, M. Matos, R. Hoffmann, A. Latgé and E. V. Anda, Chem. Mat., 8, 2324-2330 (1996).
412. Electronic Structure, Bonding and Electrical Properties of MoNiP8 and WNiP8, M. Llunell, S. Alvarez, P. Alemany and R. Hoffmann, Inorg. Chem., 35, 4683-4689 (1996).
413. The Four-Connected Net in the CeCu2 Structure and Its Ternary Derivatives. Its Electronic and Structural Properties, G. Nuspl, K. Polborn, J. Evers, G. A. Landrum and R. Hoffmann, Inorg. Chem., 35, 6922-6932 (1996).
414. MC4: A Hypothetical Three-Dimensional Organometallic Net with Metal-Metal Bonding and Polyacetylene Substructures, N. Goldberg, H. Tang, N. Krooks and R. Hoffmann, J. Amer. Chem. Soc., 118, 10294-10302 (1996).
415. The d2M(NR)2 Fragment, High Valent and Low Valent Organometallic Equivalents, and on Unusual Mode of Ethylene Complexation, U. Radius and R. Hoffmann,
Chem. Ber., 129, 1345-1353 (1996).
416. Synthesis and Solid State Chemistry of CH3BiI2: A Structure with an Extended One-Dimensional Organometallic Framework, S. Wand, D. B. Mitzi, G. A. Landrum, H. Genin and R. Hoffmann, J. Amer. Chem. Soc., 119, 724-732 (1997).
417. Possible Intermediates for the Conversion of Methane to Methanol on Dinuclear Iron Centers of Methane Monooxygenase Models, K. Yoshizawa, T. Yamabe and R. Hoffmann, New J. Chem., 21, 151-161 (1997).
418. Sulfur Multicenter Bonding and Distortions in a Hypothetical Polydithioquinone, M. V. Velikanov, H. Genin and R. Hoffmann, Chem. Mater., 9, 573-579 (1997).
419. Orbital Interaction Analysis of McConnell’s Model for Through-Space Magnetic Coupling, K. Yoshizawa, T. Yamabe and R. Hoffmann, Mol. Cryst. Liq. Cryst., 305, 157-166 (1997).
420. Electronic Structure and Bonding in BaNi2P4, A. A. Palacios, P. Alemany, S. Alvarez and R. Hoffmann, Anales de Quimica Int. Ed., 93, 385-393 (1997).
421. The Electronic Structure of [Te15Br4][MoOBr4]2 and Some General Aspects of Bonding in “Classical and Hypervalent Tellurium Halides,” G. A. Landrum, N. Goldberg and R. Hoffmann, Chem. Ber., 130, 463-471 (1997).
422. Bonding in the Trihalides (X–3), Mixed Trihalides (X2Y–), and Hydrogen Bihalides (X2H–). The Connection Between Hypervalent, Electron-Rich Three-Center, Donor-Acceptor, and Strong Hydrogen Bonding, G. A. Landrum, N. Goldberg and R. Hoffmann, J. Chem. Soc., Dalton Trans., 3605-3613 (1997).
423. Dioxygen Cleavage and Methane Activation on Diiron Enzyme Models: A Theoretical Study, K. Yoshizawa, T. Ohta, T. Yamabe and R. Hoffmann, J. Amer. Chem. Soc., 119, 12311-12321 (1997).
424. Origin of the Metal-to-Insulator Transition in H0.33MoO3, R. Rousseau, E. Canadell, P. Alemany, D. H. Galván and R. Hoffmann, Inorg. Chem., 36, 4627-4632 (1997).
425. On “Forbidden” Four - Center Reactions: Molecular Orbital Considerations for N2 + N2 and N2 + N+2, F. M. Bickelhaupt, R. Hoffmann and R. D. Levine, J. Phys. Chem. A., 101, 8255-8263 (1997).
426. Theoretical Tinkering: The Search for Magnetically Ordered Organic Polymers Built from Sulfur, Carbon, Nitrogen-Containing Five-Membered Rings, H. Genin and R. Hoffmann, Macromolecules, 31, 444-455 (1998).
427. Might BF and BNR2 be Alternatives to CO? A Theoretical Quest for New Ligands in Organometallic Chemistry, F. M. Bickelhaupt, U. Radius, A. W. Ehlers, R. Hoffmann and E. J. Baerends, New J. Chem., 1-3 (1998).
428. Is CO a Special Ligand in Organometallic Chemistry? Theoretical Investigation of AB, Fe (CO)4(AB) and Fe(AB)5 (AB = N2, CO, BF, SiO), U. Radius, F. M. Bickelhaupt, A. W. Ehlers, N. Goldberg and R. Hoffmann, Inorg. Chem., 37, 1080-1090 (1998).
429. Qualitative Thinking in the Age of Modern Computational Chemistry, or What Lionel Salem Knows, R. Hoffmann, J. Mol. Str. (Theochem), 424, 1-6 (1998).
430. Building up Complexity from Strips and Sheets — the Electronic Structure of the La12Mn2Sb30 Alloy, G. Papoian and R. Hoffmann, J. of Solid State Chem, 139, 8-21 (1998).
431. Theoretical Investigation of [2,2]-Paracyclophane as a Donor in Relation to the Cr(CO)3 Group, G. A. Papoyan, K. P. Butin, R. Hoffmann and V. I. Rozenberg, Izvest. Akad. Nauk., Ser. Khim., 151-157 (1998); Russ. Chem. Bull., 47, 153-159 (1998).
432. A Detailed Theoretical Mechanism for Photographic Sensitization of the AgBr(111) Surface, A. S. Malik, J. T. Blair, F. J. DiSalvo and R. Hoffmann, J. Imaging Science and Technology, 42(3), 210-215 (1998).
433. Bonding in an Unusual Nickel Carbide, E. F. Merschrod, S. H. Tang and R. Hoffmann, Z. Naturfor., 53b, 322-332 (1998).
434. Magic Electron Counts for Networks of Condensed Clusters: Vertex-Sharing Aluminum Octahedra, G. V. Vajenine and R. Hoffmann, J. Amer. Chem. Soc., 120(17), 4200-4208 (1998).
435. Secondary Bonding Between Chalcogens or Pnicogens and Halogens, G. A. Landrum and R. Hoffmann, Angew. Chem. 37(13/14), 1887-1890 (1998).
436. Silicon Boron Nitrides: Hypothetical Polymorphs of Si3B3N7, P. Kroll and R. Hoffmann, Angew. Chem., 37(18), 2527-2530 (1998).
437. The TiNiSi Family of Compounds: Structure and Bonding, G. A. Landrum, J. Evers, H. Boysen and R. Hoffmann, Inorg. Chem., 37(22), 5754-5763 (1998).
438. Intermolecular Interactions Between Hypervalent Molecules: Ph2IX and XF3 (X=Cl, Br, I) Dimers, G. A. Landrum, N. Goldberg and R. Hoffmann, New J. Chem., 883-890 (1998).
439. C5H5 on a Pt(111) Surface: Electronic Structure and Bonding, G. Brizuela and R. Hoffmann, J. Phys. Chem., 102(47), 9618-9624 (1998).
440. Hydrogen on the Fe(110) Surface and Near Bulk BCC Fe Vacancies: A Comparative Bonding Study, A. Juan and R. Hoffmann, Surf. Sci., 421, 1-16 (1999).
441. The Dithiacyclooctane Cation (DTCO+): Conformational Analysis, Interconversion Barriers and Bonding, R. Stowasser, R. S. Glass and R. Hoffmann, J. Chem. Soc., Perkin Trans. 2, 1559-1561 (1999).
442. Direct and Indirect Band Gap Types in One-Dimensional Conjugated or Stacked Organic Materials, D. K. Seo and R. Hoffmann, Theor. Chem. Acc., 102, 23-32 (1999).
443. What Determines the Structures of the Group 15 Elements?, D. K. Seo and R. Hoffmann, J. Sol. State Chem., 147, 26-37 (1999).
444. What Do the Kohn-Sham Orbitals and Eigenvalues Mean?, R. Stowasser and R. Hoffmann, J. Am. Chem. Soc., 121(14), 3414-3420 (1999).
445. Polyboride Networks, Molybdenum Clusters and Uranium Bonding, F. Erica, S. Merschrod and R. Hoffmann, Chem. Mat., 11(2), 341-351 (1999).
446. Chemical Bonding in the Ternary Transition Metal Bismuthides Ti4TBi2 with T=Cr, Mn, Fe, Co, and Ni, R. Rytz and R. Hoffmann, Inorg. Chem., 38(7), 1609-1617 (1999).
447. Electronic and Structural Effects of Nitrogen Doping on the Ionic Conductivity of -Li3PO4, H. Rabaâ and R. Hoffmann, J. Solid State Chem., 145, 619-628 (1999).
448. Photographic Sensitization of the AgBr(100) Surface and the Effect of Au and S in Latent Image Formation: A Detailed Theoretical Mechanism, A.-S. Malik, J. T. Blair, W. A. Bernett, F. J. DiSalvo and R. Hoffmann, J. Sol. State Chem., 146, 516-527 (1999).
449. Silyated Carbodiimides in Molecular and Extended Structures, P. Kroll, R. Riedel and R. Hoffmann, Phys. Rev. B, 60(5), 3126-3139 (1999).
450. Theoretical Tracing of a Novel Route from Molecular Precursors Through Polymers to Dense, Hard C3N4 Solids, P. Kroll and R. Hoffmann, J. Am. Chem. Soc., 121(19), 4696-4703 (1999).
451. Total Energy Partitioning Within a One-electron Formalism: A Hamilton Population Study of Surface—CO Interaction in the c(2x2)-CO/Ni(100) Chemisorption System, W. Glassey, G. Papoian and R. Hoffmann, J. Chem. Phys., 111(9), 893-909 (1999).
452. Metal Fragments and Extended Arrays on a Si(100)-(2x1) Surface: I. Theoretical Study of MLn Complexation to Si(100), R. Konecny and R. Hoffmann, J. Am. Chem. Soc., 121(34), 7918-7924 (1999).
453. Generalized Perturbational Molecular Orbital (PMO) Theory, D.-K. Seo, G. Papoian and R. Hoffmann, Intl. J. of Quantum Chem., 77, 408-420 (2000).
454. 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).
455. 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., 104(11), 2195-2203 (2000).
456. A Comparative Theoretical Study of the Hydrogen, Methyl and Ethyl Chemisorption on the Pt(111) Surface, G. Papoian, J. Nørskov, and R. Hoffmann, J. Am. Chem. Soc., 122(17), 4129-4144 (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).
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 ABAl system (A, B = alkali metal, H, halogen)? W. Grochala and R. Hoffmann, J. Phys. Chem. A, 104(43), 9740-9749 (2000).
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).
460. 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).
461. Structure and Physical Properties of CeSbTe, Y. C. Wang, K. M. Poduska and R. Hoffmann, J. Alloys Compds., 314, 132-139 (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).
463. 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).
464. 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).
465. 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).
466. Chemistry of Vibronic Coupling, Part 4: Off-Diagonal Vibronic Coupling Constants across the Periodic Table, W. Grochala & R. Hoffmann, Polish Journal of Chemistry, 75(11), 1603-1806 (2001).
467. 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).
468. 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).
469. 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,” eds. M. D. Kaplan and G. O. Zimmerman, pp. 31-46 (2001).
470. Synthesis and Characterization of SrBi2Se4, Y. Wang, R. Hoffmann and F. J. DiSalvo, J. Solid State Chem., 156, 230-236 (2001).
471. 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).
472. 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).
473. 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).
474. Theoretical Approach to Ionic Conductivity in Phosphorus Oxynitride Compounds, H. Rabaâ, R. Hoffmann, N. Cruz Hernandez and J. Fernandez Sanz, J. Sol. State Chem., 161, 73-79 (2001).
475. 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).
476. 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).
477. Fickle Hexadienes: Manipulating the Relative Energies of Chairlike and Boatlike Transition Structures for the Cope Rearrangement, D. Tantillo and R. Hoffmann, J. Org. Chem., 67(5), 1418-1426 (2002).
478. Electronic Properties of the Silver-Silver Chloride Cluster Interface, S. Glaus, G. Calzaferri and R. Hoffmann, Chem. Eur. J, 8(8), 1786-1794 (2002).
479. 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, 4787-4795 (2002).
480. Sigmatropic Shiftamers: Fluxionality in Broken Ladderane Polymers, D. Tantillo and R. Hoffmann, Angew. Chem. Int. Ed., 41(6), 1033-1036 (2002).
481. Electron-Rich Three-Center Bonding: The Role of s,p Interactions Across the p-Block, M. L. Munzarová and R. Hoffmann, J. Am. Chem. Soc., 124, 4787-4795 (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, and R. Hoffmann, J. Phys. Chem. B, 106, 12727-12736 (2002).
483. Helicoid Shiftamers, D. Tantillo and R. Hoffmann, J. Am. Chem. Soc., 124, 6836-6837 (2002).
484. 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).
485. 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).
486. 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).
487. 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).
488. 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).
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).
490. The REME Phases: I. An Overview of Their Structural Variety, M. D. Bojin and R. Hoffmann, Helv. Chim. Acta, 86, 1653-1682 (2003).
491. The REME Phases: II. What’s Possible? M. D. Bojin and R. Hoffmann, Helv. Chim. Acta, 86, 1683-1708 (2003).
492. Polyhedral Boranes with exo-Multiple Bonds: Three Dimensional Inorganic Analogues of Quinones, M. Balakrishnarajan and R. Hoffmann, Angew. Chem., 42(32), 3777-3781 (2003).
493. 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).
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 and R. Hoffmann, J. Org. Chem., 68, 8588-8594 (2003).
495. Helicoid Shiftamers for the Transport of π-Clumps and Charges, D.J. Tantillo and R. Hoffmann, Helvetica Chim. Acta, 86, 3525-3532 (2003).
496. Breaking Down Barriers: The Liaison Between Sigmatropic Shifts, Electrocyclic Reactions, and 3-Center Cations, D.J. Tantillo and R. Hoffmann, Angew. Chem., 42(47), 5877-5882 (2003).
497. Unusual Geometries and Questions of Oxidation State in Potential Sn(III) Chemistry, P. Gutta and R. Hoffmann, Inorg. Chem., 42(25), 8161-8170 (2003).
498. Orbital Interactions Between a C60 Molecule and Cu(111) Surface, A. Ogawa, M. Tachibana, K. Yoshizawa, H. Fujimoto and R. Hoffmann, J. Phys. Chem., 107(46), 12672-12679 (2003).
499. Propensity of Different AgBr Surfaces for Photoinduced Silver Cluster Formation: A Molecular Orbital Analysis, P. Gutta & R. Hoffmann, J. Phys. Chem. A, 107, 8184-8190 (2003).
500. 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).
501. Hydrogen Migration Over Organic Tapes: [1,5] Sigmatropic Shiftamers, D.J. Tantillo and R. Hoffmann, Eur. J. Org. Chem., 2, 273-280 (2004).
502. 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).
503. Extended Barbaralanes – Sigmatropic Shiftamers or σ-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).
504. Main Group Element Nets to a T, A. Ienco, D. M. Proserpio and R. Hoffmann, Inorg. Chem., 43(8), 2526-2540 (2004).
505. 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).
506. The Nowotny Chimney Ladder Phases: Following the Cpseudo Clue to an Explanation of the 14 Electron Rule, D. C. Fredrickson , S. Lee and R. Hoffmann, Inorg. Chem., 43(20), 6151-6158 (2004).
507. The Nowotny Chimney Ladder Phases: Whence the 14 Electron Rule? D. C. Fredrickson, S. Lee and R. Hoffmann, Inorg. Chem., 43(20), 6159-6167 (2004).
508. Electron Deficient Bonding in Rhomboid Rings, M. M. Balakrishnarajan and R. Hoffmann, J. Am. Chem. Soc., 126, 13119-13131 (2004).
509. How Do Electrons Travel in Unusual Metallic Fluorides of Ag+2? T. Jarón, W. Grochala and Roald Hoffmann, Phys. Stat. Sol (b), 242(1), R1-R3 (2005).
510. Planar Tetracoordinate Carbon in Extended Systems, P.D. Pancharatna, M.A. Méndez-Rojas, A. Vela and R. Hoffmann, J. Am. Chem. Soc. 126, 15309-15315 (2004).
511. Adsorption of CO on PtBi2 and PtBi surfaces, M. Oana, R. Hoffmann, H. D. Abruña and F. J. DiSalvo, Surface Sci. 574, 1-16 (2005).
512. A Theoretical Study of Dicyclobuta[de ij]naphthalene and Dicycopenta[cd,gh]pentalene, Maximilian Macaluso, C. A. Parish, R. Hoffmann and L. T. Scott, J. Org. Chem. 69, 8093-8100 (2004).
513. 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).
514. Planar and Pyramidal Tetracoordinate Carbon in Organoboron Compounds, R. M. Minyeav, T. N. Gribanova, V. I. Minkin, A. G. Starikov and R. Hoffmann, J. Org. Chem. 70, 6693-6704 (2005).
515. 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).
516. Oxygen Interstitials in Superconducting La2CuO4: Their Valence State and Role, K. H. Lee and R. Hoffmann, J. Phys. Chem. A, 110, 609-617 (2006).
517. Structures and Potential Superconductivity in SiH4 at High Pressure – En Route to “Metallic Hydrogen,” J. Feng, W. Grochala, T. Jarón, R. Hoffmann, A. Bergera, and N. W. Ashcroft, Physical Review Letters, 96, 017006 1-3, (2006).
518. Prediction of Thermodynamic Stability and Electronic Structure of Novel Ternary Lanthanide Hydrides, T. Jarón, W. Grochala and R. Hoffmann, J. Mater. Chem., 16, 1154-1160 (2006).
519. Snakes and Ladders: The Sigmatropic Shiftamer Concept, D. J. Tantillo and R. Hoffmann, Accounts of Chem. Research, 39(7), 477-486 (2006).
520. Theoretical Studies on Doubly and Triply Linked Polymers of Ge9 Clusters, P. D. Pancharatna and R. Hoffmann, Inorganica Chimica Acta, 359, 3776-3784 (2006).
521. 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).
522. Towards Superconductivity in Hydrides: Computational Studies of Two Hypothetical Ternary Compounds, YbIIBeH4 and Cs3YbIIIH6, T. Jarón, W. Grochala, and R. Hoffmann, J. Molec. Modeling, 13, 769-774 (2007).
523. Interpenetrating Polar and Nonpolar Sublattices in Intermetallics: The NaCd2 Structure, D. C. Fredrickson , S. Lee and R. Hoffmann, Angewandte Chemie, 46(12), 1958-1976 (2007).
524. Structure and Bonding in Boron Carbide: The Invincibility of Imperfections, M. M. Balakrishnarajan, P. D. Pancharatna and R. Hoffmann, New Journal of Chemistry, 31(4), 473-485 (2007).
525. 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).
526. Tuning the Bergman Cyclization by Introduction of Metal Fragments at Various Positions of the Enediyne. MetallaBergman Cyclizations. E. Brzostowska Greer, R. Hoffmann, and C. A. Parish, J. Am. Chem. Soc., 129, 4401-4409 (2007).
527. 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).
528. A Pnictogen of Peculiar Posture, A. Poduska and R. Hoffmann, Inorg. Chem. 46, 9146-9154 (2007).
529. 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).
530. A Quantum Mechanically Guided View of Mg44Rh7, R. F. Berger, S. Lee and R. Hoffmann, Chem. Eur. J., 13, 7852-7863 (2007).
531. Electronic Effects in CO Chemisorption on Pt-Pb Intermetallic Surfaces: A Theoretical Study. C. Ranjan, R. Hoffmann, F. J. DiSalvo and H. D. Abruña, J. Phys. Chem. C, 111, 17357-17369 (2007).
532. 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).
533. 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).
534. 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).
535. Group 12 Dihalides: Structural Predilections from Gases to Solids, K. J. Donald, M. Hargittai and R. Hoffmann, Chem. Eur. J., 15, 158-177 (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).
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).
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).
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).
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).
541. A Molecular Perspective on Lithium-Ammonia Solutions, E. Zurek, P. P. Edwards, and R. Hoffmann, Angewandte Chem. Int. Ed. Engl., 48, 8198-8232 (2009).
542. Tuning of Metal-Metal Bonding by Counterion Size in Hypothetical AeTiO2 Compounds, X.-D. Wen, T. J. Cahill, R. Hoffmann, and A. Miura, J. Am. Chem. Soc., 131, 14632-14633 (2009).
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).
543a. Tungsten-Doped Titanium Dioxide in the Rutile Structure: Theoretical Considerations.
M. Aryanpour, R. Hoffmann, and F. J. DiSalvo. Chem. Mater. 21, 1627-1635 (2009).
544. Playing the Quantum Chemical Slot Machine: An Exploration of ABX2 Compounds, X.-D. Wen, T. J. Cahill, N. M. Gerovac, M. J. Bucknum and R. Hoffmann, Inorg. Chem., 49, 249-260 (2010).
545. Compressing the Most Hydrogen-Rich Inorganic Ion, G. Markopoulos, P. Kroll and R. Hoffmann, J. Am. Chem. Soc., 132, 748-755 (2010).
546. Double-Diamond NaAl via Pressure: Understanding Structure Through Jones-zone Activation, J. Feng, R. Hoffmann, and N. W. Ashcroft, J. Chem. Phys., 132, 114106 (2010).
547. Exploring Group 14 Structures: 1D to 2D to 3D, X.-D. Wen, T. J. Cahill, and R. Hoffmann, Chem. Eur. J. 16, 6555-6566 (2010).
548. Reconstructing a Solid-Solid Phase Transformation Pathway in CdSe Nanosheets with Associate Soft Ligands. Z. Wang, X.-D. Wen, R. Hoffmann, J. S. Son, R. Li, C.-C. Fang, D.-M. Smilgies, and T. Hyeon, Proc. Natl. Acad. Sci., 107, 17119-17124 (2010).
549. Segregation into Layers: A General Problem for Structural Instability under Pressure, Exemplified by SnH4. P. Gonzalez-Morelos, R. Hoffmann, and N. W. Ashcroft. Chem. Phys. Chem., 11, 3105-3112 (2010).
550. Connecting the Chemical and Physical Viewpoints of What Determines Structure: From 1-D Chains to γ-Brasses. R. F. Berger, P.L. Walters, S. Lee, and R. Hoffmann, Chem. Rev. 111, 4522-4545 (2011).
551. (Barely) Solid Li(NH3)4: The Electronics of an Expanded Metal. E. Zurek, X.-D. Wen, and R. Hoffmann. J. Am. Chem. Soc. 133, 3535-3547 (2011).
552. High Pressure Stabilization and Emergent Forms of PbH4. P. Zaleski-Ejgierd, R. Hoffmann, and N. W. Ashcroft. Phys. Rev. Lett. 107, 037002 (2011).
553. Graphane Sheets and Crystals under Pressure. X.-D. Wen, L. Hand, V. Labet, T. Yang, R. Hoffmann, N. W. Ashcroft, A. R. Oganov and A. O. Lyakhov. Proc. Natl. Acad. Sci. 108, 6833-6837 (2011).
554. Freezing in Resonance Structures for Better Packing: XeF2 Becomes (XeF+) (F-) at Large Compression. D. Kurzydlowski, P. Zaleski-Ejgierd, W. Grochala, and R. Hoffmann. Inorg. Chem. 50, 3832-3840 (2011).
555. Benzene under High Pressure: A Story of Molecular Crystals Transforming to Saturated Networks, with a Possible Intermediate Metallic Phase. X.-D. Wen, R. Hoffmann, and N.W. Ashcroft. J. Am. Chem. Soc. 133, 9023-9035 (2011).
556. Molecular models for WH6 under pressure. V. Labet, R. Hoffmann, and N. W. Ashcroft. New J. Chemistry 35, 2349-2355 (2011).
557. BH3 under Pressure: Leaving the Molecular Diborane Motif. Y. Yao and R. Hoffmann. J. Am. Chem. Soc. 133, 21002-21009 (2011).
558. Hunting Dimers. A. Rogachev, P. Jerabek, S. Klein, G. Frenking, and R. Hoffmann. Theoretical Chemical Accounts 131(3), 1-11 (2012).
559. A Fresh Look at Dense Hydrogen under Pressure: 1. An Introduction to the Problem, and an Index Probing Equalization of H-H Distances. V. Labet, P. Gonzalez-Morelos, R. Hoffmann, and N. W. Ashcroft. J. Chem. Phys. 136, 074501 (2012).
560. A Fresh Look at Dense Hydrogen under Pressure: 2. Chemical and Physical Models Aiding Our Understanding of Evolving H-H Distances. V. Labet, R. Hoffmann, and N. W. Ashcroft. J. Chem. Phys. 136, 074502 (2012)
561. A Fresh Look at Dense Hydrogen under Pressure: 3. Two Competing Effects and the Resulting Intramolecular H-H Separation in Solid Hydrogen under Pressure. V. Labet, R. Hoffmann, and N. W. Ashcroft. J. Chem. Phys. 136, 074503 (2012).
562. A Fresh Look at Dense Hydrogen under Pressure: 4. Two Structural Models on the Road from Paired to Monatomic Hydrogen, Via a Possible Non-Crystalline Phase. V. Labet, R. Hoffmann, and N. W. Ashcroft. J. Chem. Phys. 136, 074504 (2012).
563. WHn under Pressure. P. Zaleski-Ejgierd, V. Labet, T. A. Strobel, R. Hoffmann, and N. W. Ashcroft. J. Phys.: Condens. Matter 24, 155701 (2012).
564. High Pressure Ices. A. Hermann, N. W. Ashcroft, and R. Hoffmann, Proc. Natl. Acad. Sci. 109, 745-750 (2012).
565. Jailbreaking Benzene Dimers. A. Yu. Rogachev, X.-D. Wen, and R. Hoffmann. J. Am. Chem. Soc. 134, 8062-8065 (2012).
566. Molecular Orbitals of the Oxocarbons (CO)n, n = 2 – 6. Why Does (CO)4 Have a Triple Ground State? X. Bao, X. Zhou, C. F. Lovitt, A. Venkatraman, D. A. Hrovat, R. Gleiter, R. Hoffmann, and W. T. Borden. J. Am. Chem. Soc. 134, 10259-10270 (2012).
567. Graphane Nanotubes. X.-D. Wen, T. Yang, R. Hoffmann, N.W. Ashcroft, R. L. Martin, S. P. Rudin, and J. Zhu. ACS Nano. 6, 7142-7150 (2012).
568. Ionic N-B-N and B-N-B Substituted Benzene Analogues: A Theoretical Analysis. K. AlKaabi, P.L.V.K. Dasari, and R. Hoffmann. J. Am. Chem. Soc.134, 12252-12258 (2012).
569. Stabilizing H3-: Or Are We Stabilizing a Proton? S.J. Grabowski and R. Hoffmann. Chem. Phys. Chem. 13, 2286-2288 (2012).
570. Making Sense of Boron-Rich Binary Be—B Phases. A. Hermann, N. W. Ashcroft, and R. Hoffmann. Inorganic Chemistry 51, 9066-9075 (2012).
571. LiBeB: A Predicted Phase with Structural and Electronic Peculiarities. A. Hermann, B. L. Ivanov, N. W. Ashcroft, and R. Hoffmann. Phys. Rev. B 86, 014104 (2012).
572. Lithium Amide (LiNH2) under Pressure. P. L. V. K. Dasari, N. W. Ashcroft, and R. Hoffmann. J. Phys. Chem. A 116, 10027-11036 (2012).
573. LiB and its Boron-Deficient Variants under Pressure. A. Hermann, A. Suárez, I. G. Gurtubay, L.-M. Yang, A. Bergara, N. W. Ashcroft, and R. Hoffmann. Phys. Rev. B 86, 144110 (2012).
574. From Wade-Mingos to Zintl-Klemm at 100Gpa: Binary Compounds of Boron and Lithium. A. Hermann, A. McSorley, N. W. Ashcroft, and R. Hoffmann. J. Am. Chem. Soc. 134, 18606 (2012).
575. Two-Dimensional CdSe Nanosheets and Their Interaction with Stabilizing Ligands. X.-D. Wen, R. Hoffmann, and N.W. Ashcroft. Adv. Mater. 25, 261-266 (2013).
576. Small but Strong Lessons from Chemistry for Nanoscience. R. Hoffmann. Angew. Chem. 52, 93 (2013).
577. Iodine (I2) as a Janus-Faced Ligand in Organometallics. A. Y. Rogachev and R. Hoffmann. J. Am. Chem. Soc. 135, 3262 (2013).
578. 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).
579. Hypervalent Compounds as Ligands: I3-anion Adducts with Transition Metal Pentacarbonyls. A. Rogachev and R. Hoffmann. Inorganic Chemistry 52, 7161-7171 (2013).
580. The Close Relationships 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).
581. Condensed Astatine: Monoatomic and Metallic. A. Hermann, R. Hoffmann, and N.W. Ashcroft. Physical Review Letters 111, 116404 (2013).
582. 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).
583. 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).
584. 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).
585. Isotopic Differentiation and Sublattice Melting in Dense Dynamic Ice. A. Hermann, N. W. Ashcroft, and R. Hoffmann. Phys. Rev. B 88, 214113 (2013).
586. 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).
586a. One Molecule, Two Atoms, Three Views, Four Bonds? S. Shaik, H. S. Rzepa, and R. Hoffmann. Angew. Chem., Int. Ed. 52, 3020-3033 (2013).
586b. Evolving Structural Diversity and Metallicity in Compressed Lithium Azide. D. L. V. K.
Prasad, N. W. Ashcroft, and R. Hoffmann. J. Phys. Chem. C 117, 20838- 20846 (2013).
587. Frontier Orbital Control of Molecular Conductance and Its Switching. Y. Tsuji and R. Hoffmann. Angew. Chem., Int. Ed. 53, 4093-4097 (2014).
588. 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).
589. 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).
590. 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).
591. Solid Argon as a Possible Substrate for Quasi-freestanding Silicene. S. Sattar, R. Hoffmann, and U. Schwingenschlogl. New J. Phys. 16, 065001 (2014).
592. High Pressure Electrides: A Predictive Chemical and Physical Theory. M.-S. Miao and R. Hoffmann. Accts. Chem. Res. 47, 1311-1317 (2014).
593. Lithium Hydroxide, LiOH, at Elevated Densities. A. Hermann, N. W. Ashcroft, and R. Hoffmann. J. Chem. Phys. 141, 024505 (2014).
594. 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).
595. Tuning Spin-States of Carbynes and Silylynes: A Long Jump with One Leg. T. Zeng, H. Wang, Y. Lu, Y. Xie, H. Wang, H.F. Schaefer III, N. Ananth, and R. Hoffmann. J. Am. Chem. Soc. 136, 13388-13398 (2014).
596. Quantum Interference in Polyenes. Y. Tsuji, R. Hoffmann, R. Movassagh, and S. Datta. J. Chem. Phys. 141, 224311 (2014); DOI: 10.1063/1.4903043.
597. Novel Si Networks in the CaSi Phase Diagram under Pressure. G. Gao, N. W. Ashcroft, M.-S. Miao, and R. Hoffmann. J. Phys. Chem. C 118, 25167-25175 (2014); DOI: 10.1021/jp507813y
598. Theoretical Study of Phase Separation of Scandium Hydrides under High Pressure. X. Ye, R. Hoffmann, and N. W. Ashcroft. J. Phys. Chem. C 119, 5614-5625 (2015).
599. High Pressure Electrides: The Chemical Nature of Interstitial Quasi-atoms. M.-S. Miao and Roald Hoffmann. J. Am. Chem. Soc. 137, 3631-3637 (2015).
600. Molecular CsF5 and CsF2+. A.Y. Rogachev, M.-S. Miao, G. Merino, and R. Hoffmann. Angew. Chem. Int. Ed. 54, 8275-8278 (2015).
601. On Lattice Stability and the High Pressure Melting Mechanism of Dense Hydrogen up to 1.5 TPa. H.Y. Geng, R. Hoffmann, and Q. Yu. Phys. Rev. B 92, 104103 (2015).
602. Anomalous Orbital Admixture in Ammine Complexes. T. Zeng, K. M. Lancaster, N. Ananth, and R. Hoffmann. J. Organometal. Chem. 792. 6-12 (2015)
603. Chemical Bonding in Hydrogen and Lithium under Pressure. I. Naumov, R. J. Hemley, R. Hoffmann, and N. W. Ashcroft. J. Chem. Phys. 143, 064702 (2015).
604. Towards an Experimental Quantum Chemistry: Exploring a New Energy Partitioning.
M. Rahm and R. Hoffmann. J. Am. Chem. Soc. 137, 10282-10291 (2015).
605. Tuning the Ground State Symmetry of Acetylenyl Radicals. T. Zeng, D. Danovich, S. Shaik, N. Ananth, and R. Hoffmann. ACS Central Science 1, 270-278 (2015).
606. Exponential Attenuation of Through-Bond Transmission in a Polyene: Theory and Potential Realizations. Y. Tsuji, R. Movassagh, S. Datta, R. Hoffmann, ACS Nano 9, 11109-11120 (2015).
607. Li-filled B-Substituted Carbon Clathrates. T. Zeng, R. Hoffmann, R. Nesper, N. W. Ashcroft, T. A. Strobel, and D. M. Proserpio, J. Amer. Chem. Soc. 137, 12639-12652 (2015).
608. Linearly Polymerized Benzene Arrays as Intermediates, Tracing Pathways to Carbon Nanothreads. B. Chen, R. Hoffmann, N. W. Ashcroft, J. Badding, E. Xu, and V. Crespi. J. Amer. Chem. Soc. 137, 14373-14386 (2015).
609. Revisiting Ir(CO)3Cl. Y. Tsuji, R. Hoffmann and J. S. Miller. Polyhedron 103, 141-149 (2016).
610. AuO: Evolving from Dis- to Comproportionation, and Back Again. A. Hermann, M. Derzsi, W. Grochala, R. Hoffmann, Inorg. Chem. 55, 1278-1286 (2016).
611. The Close Relation Between Quantum Interference in Molecular Conductance and Diradical Existence. Y. Tsuji, R. Hoffmann, M. Strange, and G. C. Solomon, Proc. Natl. Acad. Sci. USA 113, E 413-419 (2016).
612. Distinguishing Bonds. M. Rahm and R. Hoffmann. J. Amer. Chem. Soc. 138, 3731-3744 (2016).
613. The Dimerization of H2NO. P. Xu and R. Hoffmann. J. Phys. Chem. A, 120, 1283-1296 (2016).
614. Helical Oligoenes: Conformations, Bond Alternation, and Competing Through-Bond and Through-Space Transmission. Y. Tsuji and R. Hoffmann. Chem., Eur. J., 22, 4878-4888 (2016).
615. From Widely Accepted Concepts to Inverting Ligand Fields. R. Hoffmann, S. Alvarez, C. Mealli, A. Falceto, T. J. Cahill, III, T. Zeng, and G. Manca. Chem. Rev., 116, 8173-8192 (2016).
616. Atomic and Ionic Radii of Elements 1-96, M. Rahm, R. Hoffmann, N. W. Ashcroft, Chem. Eur. J., 22, 14625-14632 (2016)
617. Semiconductive K2MSbS3(SH)H (M=Zn, Cd) featuring One-Dimensional [M2Sb2S6(SH)2]4- Chains. X. Zhang, N. Yi, R. Hoffmann, C. Zheng, J. Lin, and F. Huang, Inorg. Chem. 55, 972-9747 (2016).
618. Structural Diversity and Electron Confinement in Li4N: Potential for 0‑D, 2‑D, and 3‑D Electrides, Y. Tsuji, P. L. V. K. Dasari,, S. F. Elatresh, R. Hoffmann, N. W. Ashcroft, J. Am. Chem. Soc. 2016, 138, 14108−14120.
619. Quasimolecules in Compressed Lithium. M. Miao, R. Hoffmann, I. Naumov, and R. Hemley. Angew. Chem. Int. Ed. 56, 972-975 (2017).
620. Enhancing the Conductivity of Molecular Electronic Devices. Thijs Stuyver, Stijn Fias Frank De Proft, Paul Geerlings, Yuta Tsuji, Roald Hoffmann. J. Chem. Phys. 146, 092310 (2017).
621. 8-coordinate Fluoride in a Silicate Double Ring. M. G. Goesten, R. Hoffmann, F. M. Bickelhaupt, and E. J. M. Hensen, Proc. Nat. Acad. Sci., 114, 828-833 (2017).
622. The Green’s Function for the Hückel (Tight) Binding Model. R. Movassagh, G. Strang, Y. Tsuji, and R. Hoffmann. J. Math. Phys., 58, 033505 (2017);
623. Evidence from Fermi surface analysis for the low-temperature structure of lithium, Sabri F. Elatresh, Weizhao Cai, N. W. Ashcroft, Roald Hoffmann, Shanti Deemyad,, and Stanimir A. Bonev, Proc. Natl. Acad. Sci. USA, 114, 5389-5394 (2017).
624. Potential high-Tc superconducting lanthanum and yttrium hydrides at high pressure Hanyu Liu, Ivan I. Naumov, Roald Hoffmann, N. W. Ashcroft, and Russell J. Hemley. Proc. Natl. Acad. Sci. USA, 114, 6990-6995 (2017).
625. An Iodabenzene Story, Abdel Monem Rawashdeh, Priyakumari C. P., Tao Zeng, and Roald Hoffmann, J. Amer. Chem. Soc., 139, 7124-7129 (2017).
626. Dioxygen – What Makes this Triplet Diradical Kinetically Persistent? Weston Thatcher Borden, Roald Hoffmann, Thijs Stuyver, Bo Chen, J. Amer. Chem. Soc., 139, 9010-9018 (2017)
627. Ternary Gold Hydrides: Routes to Stable and Potentially Superconducting Compounds, Martin Rahm, Roald Hoffmann, and N. W. Ashcroft, J. Amer . Chem. Soc., 139, 8740-8751 (2017).
628. Valence Bond Theory Reveals The Hidden Delocalized-Diradical Character of Polyenes. Junjing Gua, Wei Wu, David Danovich, Roald Hoffmann Yuta Tsuji, and Sason Shaik, J. Amer. Chem. Soc., 139, 9302-9316 (2017).
629. The Effect of Pressure on Organic Reactions in Fluids— a New Theoretical Perspective, Bo Chen, Roald Hoffmann, Roberto Cammi, Angew. Chem. Int. Ed. 56. 11126-11142 (2017)
630. Stabilizing a Different Cyclooctatetraene Stereoisomer, Longfei Li, Ming Lei, Yaoming Xie, Henry F. Schaefer III , Bo Chen, Roald Hoffmann, Proc. Natl. Acad. Sci. 114, 9803-9808 (2017).
631. Donor-Acceptor Strategies for Stabilizing Planar Diplumbenes, Priyakumari Chakkingal Parambil and Roald Hoffmann, Organometallics, 36, 4825–4833 (2017).
632. Mechanochemical Synthesis of Carbon Nanothread Single Crystals, Li, Xiang; Baldini, Maria; Wang, Tao; Chen, Bo; Xu, Enshi; Vermilyea, Brian; Crespi, Vincent; Hoffmann, Roald; Molaison, Jamie; Tulk, Christopher; Guthrie, Malcolm; Sinogeikin, Stanislav; Badding, John, J. Amer. Chem. Soc. 139, 16343–16349 (2017).
633. Alkali Metal Trics: M+X3- Ion Pair or MX—X2 Complex Z. Sun, K. B. Moore, J. G. Hill, K. A. Peterson, H. F. Schaefer, and R. Hoffmann, J. Phys. Chem. B 122, 3339 (2017).
634. All the Ways to Have Substituted Nanothreads, Bo Chen, Tao Wang, Vincent H. Crespi, Xiang Li, John Badding, Roald Hoffmann, J. Chem. Theor. Comput. 14, 1131–1140 (2018).
635. Potential semiconducting and superconducting metastable Si3C structures under pressure, Guoying Gao, Xiaowei Liang, Neil W. Ashcroft, and Roald Hoffmann, Chemistry of Materials, 30, 421–427 (2018).
636. High hydrides of scandium under pressure: potential superconductors, Xiaoqiu Ye, Niloofar Zarifi, Eva Zurek, Roald Hoffmann, and N. W. Ashcroft, J. Phys. Chem. C, 122, 6298-6309 (2018)
637. Carbon Nitride Nanothread Crystals Derived from Pyridine, Xiang Li, Tao Wang, Pu Duan, Maria Baldini, Haw-Tyng Huang, Bo Chen, Stephen J. Juhl, Daniel Koeplinger, Vincent H. Crespi, Klaus Schmidt-Rohr, Roald Hoffmann, Nasim Alem, Malcolm Guthrie, Xin Zhang, John V. Badding, J. Am. Chem. Soc. 140, 4969-4972 (2018).
638. Surface Activation of Transition Metal Nanoparticles for Heterogeneous Catalysis: What We Can Learn from Molecular Dynamics, Xingchen Liu , Xiaodong Wen, and Roald Hoffmann, ACS Catalysis, 8, 3365-3375 (2018).
639. Quantum Interference, Graphs, Walks, and Polynomials, Yuta Tsuji, Ernesto Estrada Ramis Movassagh, Roald Hoffmann, Chem. Revs. 118, 4887-4911 (2018).
640. Coarctate and Möbius – The Helical Orbitals of Allene and Other Cumulenes, Marc H. Garner, Roald Hoffmann, Sten Rettrup, Gemma C. Solomon, ACS Central Science. 4, 688-700 (2018).
641. Mirrors of Bonding in Perovskites, Maarten Goesten, Roald Hoffmann, J. Amer. Chem. Soc., 140, 12996-13010 (2018).
642. Alkyl Isosteres, Priyakumari C.P., Roald Hoffmann, J. Amer. Chem. Soc., 140, 12844-12852 (2018).
643. Carbon Permeation: the Prerequisite Elementary Step in Iron-Catalyzed Fischer-Tropsch Synthesis, Rui Gao, Xingchen Liu, Zhi Cao, Xing-Wu Liu, Kuan Lu, Ding Ma, Yong Yang, Yong-Wang Li, Roald Hoffmann, Xiao-Dong Wen, Catalysis Letters, 149, 645-664 (2019).
644. Electronegativity Seen as the Ground-State Average Valence Electron Binding Energy, Martin Rahm, Tao Zeng, Roald Hoffmann, J. Amer. Chem. Soc., 141, 342-351 (2019).
645. Cross Conjugation in Polyenes and Related Hydrocarbons: What Can Be Learned from Valence Bond Theory about Single-Molecule Conductance? Junjing Gu, Wei Wu, Thijs Stuyver, David Danovich, Roald Hoffmann, Yuta Tsuji, Sason Shaik, J. Amer. Chem. Soc. 141, 6030-6047 (2019).
646. High-pressure lithium as an elemental topological semimetal, S. F. Elatresh, Zhimou Zhou, N. W. Ashcroft, S. A. Bonev, Ji Feng, and Roald Hoffmann, Phys. Rev. Materials, 3, 044203 (2019).
647. Squeezing All Elements in the Periodic Table: Electron Configuration and Electronegativity of the Atoms under Compression, Martin Rahm, Roberto Cammi, N. W. Ashcroft, Roald Hoffmann, J. Amer. Chem. Soc. 141, 10253-10271 (2019).
648. Do Diradicals Behave Like Radicals? Thijs Stuyver, Bo Chen, Tao Zeng, Paul Geerlings, Frank De Proft, and Roald Hoffmann. Chem. Revs, 119, 11291-11351 (2019).
649. Expanding the Frontiers of Higher-Order Cycloadditions, David McLeod, Mathias Kirk Thøgersen, Nicolaj Inunnguaq Jessen, Karl Anker Jørgensen, Cooper Jamieson, Xiao-Song Xue, K. N. Houk, Fang Liu, Roald Hoffmann, Accts. Sci. Res. 52, 3488-3501 (2019)
650. Varying electronic configurations in compressed atoms: from the role of the spatial extension of atomic orbitals to the change of electronic configuration as an isobaric transformation, R. Cammi, M. Rahm, N.W. Ashcroft, R. Hoffmann, J. Chem. Theory Comput. 2020, 16, 8, 5047–5056.
651. Experimental observation of open structures in elemental magnesium at terapascal pressures, M. G. Gorman, S. Elatresh, A. Lazicki, M. M. E. Cormier, S. A. Bonev, D. McGonegle, R. Briggs, A. L. Coleman, S. D. Rothman, L. Peacock, J. V. Bernier, F. Coppari, D. G. Braun, J. R. Rygg, D. E. Fratanduono, R. Hoffmann, G. W. Collins, J. S. Wark, R. F. Smith, J. H. Eggert & M. I. McMahon ,Nature Physics 18, 1307–1311 (2022).
652. Variations on the Bergman Cyclization Theme: Electrocyclizations of Ionic Penta-, Hepta-, and Octadiynes, Dominic A. Sirianni,, Xinli Song, Salmika Wairegi, Evan B. Wang, Sebastian A. Mendoza-Gomez, Adam Luxon, Maxwell Zimmerley, Ariana Nussdorf, Michael Filatov-Gulak, Roald Hoffmann, and Carol A. Parish, J. Amer. Chem. Soc. 2023, 145, 39, 21408–21418
653. Superconductivity in SrB3C3 clathrate,Li Zhu, Hanyu Liu, Maddury Somayazulu, Yue Meng, Piotr A. Guńka, Thomas B. Shiell, Curtis Kenney-Benson, Stella Chariton, Vitali B. Prakapenka, Hyeok Yoon, Jarryd A. Horn, Johnpierre Paglione, Roald Hoffmann, R. E. Cohen, Timothy A. Strobel, Phys. Rev. Res. 2023, 5, 013012.
654. A 21st Century View of Allowed and Forbidden Electrocyclic Reactions, Qingyang Zhou, Garrett Kukier, Igor Gordiy, Roald Hoffmann], Jeffrey I. Seeman, and K. N. Houk,
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