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Roald Hoffmann

Articles 1990-1999

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).

452.pdf (135.81 KB)

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).

View PDF for
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
 (external)

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).

450s_0.pdf (151.2 KB)

449.
Silylated carbodiimides in molecular and extended structures

P. Kroll, R. Riedel and R. Hoffmann, Phys. Rev. B, 60(5), 3126-3139 (1999).

449.pdf (499.19 KB)

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).

448.pdf (390.11 KB)

447.
Electronic and Structural Effects of Nitrogen Doping on the Ionic Conductivity of γ-Li3PO4

H. Rabaâ and R. Hoffmann, J. Solid State Chem., 145, 619-628 (1999).

447.pdf (491.49 KB)

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).

446s_0.pdf (236.08 KB)

445.
Polyboride Networks, Molybdenum Clusters and Uranium Bonding

F. Erica, S. Merschrod and R. Hoffmann, Chem. Mat., 11(2), 341-351 (1999).

445.pdf (229.5 KB)

444.
What do the Kohn-Sham orbitals and eigenvalues mean?

 R. Stowasser and R. Hoffmann, J. Am. Chem. Soc., 121(14), 3414-3420 (1999).

444s_0.pdf (109.84 KB)

443.
What Determines the Structures of the Group 15 Elements?

D.K. Seo and R. Hoffmann, J. Sol. State Chem., 147, 26-37 (1999).

443.pdf (369.95 KB)

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).

442.pdf (316.36 KB)

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).

441.pdf (113.91 KB)

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).

440.pdf (266.3 KB)

439.
C5H5 on a Pt(111) Surface: Electronic Structure and Bonding

G. Brizuela and R. Hoffmann, J. Phys. Chem. A, 102(47), 9618-9624 (1998).

439.pdf (105.06 KB)

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).

438s_0.pdf (321.27 KB)

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).

437s_0.pdf (418.33 KB)

436.
Silicon Boron Nitrides: Hypothetical Polymorphs of Si3B3N7

 P. Kroll and R. Hoffmann, Angew. Chem., 37(18), 2527-2530 (1998).

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436.
Silicon Boron Nitrides: Hypothetical Polymorphs of Si3B3N7
 (external)

435.
Secondary Bonding between Chalcogens or Pnicogens and Halogens

G.A. Landrum and R. Hoffmann, Angew. Chem., 37(13/14), 1887-1890 (1998).

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435.
Secondary Bonding between Chalcogens or Pnicogens and Halogens
 (external)

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).

434s_0.pdf (237.16 KB)

433.
Bonding in an Unusual Nickel Carbide

 E.F. Merschrod, S.H. Tang and R. Hoffmann, Z. Naturfor., 53b, 322-332 (1998).

433s_0.pdf (12.88 MB)

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).

432s.pdf (213.83 KB)

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).

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431.
Theoretical Investigation of [2,2]-Paracyclophane as a Donor in Relation to the Cr(CO)3 Group
 (external)

430.
Building up Complexity from Strips and Sheets-- the Electronic Structure of the La12Mn2Sb300 Alloy

Building up Complexity from Strips and Sheets -- the Electronic Structure of the La12Mn2Sb300 Alloy,

430.pdf (960.3 KB)

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).

429s_0.pdf (558.64 KB)

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).

428s_0.pdf (143.11 KB)

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).

427s_0.pdf (253.54 KB)

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).

426s_0.pdf (221.17 KB)

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).

425.pdf (283.72 KB)

424.
Origin of the Metal-to-Insulator Transition in H0.33MoO3

Origin of the Metal-to-Insulator Transition in H0.33MoO3

424.pdf (199.83 KB)

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).

423.pdf (426 KB)

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).

422s_0.pdf (154.18 KB)

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).

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).

420.pdf (6.24 MB)

419.
Orbital Interaction Analysis of McConnell's Model for Through-Space Magnetic Coupling

K. Yoshizawa, T. Yamabe, R. Hoffmann, Mol. Cryst. Liq. Cryst., 305, 157-166 (1997).

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419.
Orbital Interaction Analysis of McConnell's Model for Through-Space Magnetic Coupling
 (external)

418.
Sulfur Multicenter Bonding and Distortions in a Hypothetical Polydithioquinone

 M.V. Velikanov, H. Genin and R. Hoffmann, Chem. Mater., 9, 573-579 (1997).

418.pdf (361.45 KB)

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).

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).

416s_0.pdf (430.56 KB)

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).

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).

414.pdf (598.89 KB)

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).

413s_0.pdf (1.3 MB)

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).

412.pdf (693.27 KB)

411.
Warwickites: Electronic Structure and Bonding

M. Matos, R. Hoffmann, A. Latgé and  E.V. Anda, Chem. Mat., 8, 2324-2330 (1996).

411.pdf (614.92 KB)

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).

410.pdf (296.77 KB)

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).

409s_0.pdf (260.8 KB)

408.
Dioxygen Binding to Dinuclear Iron Centers on Methane Monooxygenase Models

 K. Yoshizawa and R. Hoffmann, Inorg. Chem., 35, 2409-2410 (1996).

408.pdf (112.09 KB)

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).

407.pdf (5.69 MB)

406.
Theoretical Aspects of the Adhesion of Metals to Oxides and Nitrides, P. Alemany, R.S. Boorse, J.M. Burlitch, R. Hoffmann, in Chemical Physics on the Border of the XXXI Century, Moscow, Nauka, 1996, pp. 89-103.

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.

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).

405s_0.pdf (81.07 KB)

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).

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).

403.pdf (169.98 KB)

402.
Compounds Containing Copper-Sulfur Layers: Electronic Structure, Conductivity, and Stability

 G.V. Vajenine and R. Hoffmann, Inorg. Chem., 35, 451-457 (1996).

402.pdf (185.5 KB)

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).

401.pdf (731.09 KB)

400.
Polythiene, a Novel Hypothetical Carbon-Sulfur Polymer

 H. Genin and R. Hoffmann, J. Amer. Chem. Soc., 117, 12328-12335 (1995).

400s_0.pdf (1.41 MB)

399.
Theoretical Aspects of a Novel Mode of Hydrogen-Hydrogen Bonding

Q. Liu and R. Hoffmann, J. Amer. Chem. Soc., 117, 10108-10112 (1995).

399.pdf (472.78 KB)

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).

398.pdf (396.09 KB)

397.
Potential Linear Chain Organic Ferromagnets

 K. Yoshizawa and R. Hoffmann, Chem. Eur. J., 1, 403-413 (1995).

potential linear chain.pdf (1.13 MB)

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).

396s_0.pdf (699.45 KB)

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).

395.pdf (1.06 MB)

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).

394.pdf (1.55 MB)

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).

393s_0.pdf (782.87 KB)

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).

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).

391s_0.pdf (910.86 KB)

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).

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390.
Spin-State Isomers and Bond Stretch Isomers: A Comment on the Article "Bond- Stretch Isomers: Fact not Fiction,"
 (external)

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).

389.pdf (470.13 KB)

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).

388.pdf (594.42 KB)

387.
A Theoretical Study of Crystallochromy. Quantum Interference Effects in the Spectra of Perylene Pigments

P.M. Kazmaier and R. Hoffmann, J. Amer. Chem. Co., 116, 9684-9691 (1994).

387s_0.pdf (3.95 MB)

386.
Possible Hard Materials Based on Interpenetrating Diamond-Like Networks, D.M. Proserpio, R. Hoffmann, P. Preuss, J. Amer. Chem. Soc., 116, 9634-7 (1994).

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).

386.pdf (1022.51 KB)

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, 8207-8221 (1994).

385.pdf (3.26 MB)

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.

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).

383s_0.pdf (1.6 MB)

382.
A Chemical and Theoretical Approach to Bonding on Surfaces

R. Hoffmann, J. Phys.:Condens. Mat., 5, 1-17 (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).

View PDF for
381.
[Ni(P-tBu)6] and [Ni(SiH2)6] Are Isolobal, Related to [In{Mn(CO)4}5]2-, and Have 16-Electron Counts
 (external)

380.
Toroidal Nickel Thiolates; Structure and Bonding

 P. Alemany and R. Hoffmann, J. Amer. Chem. Soc., 115, 8290-8297 (1993).

380.pdf (1.93 MB)

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).

379s_0.pdf (3.26 MB)

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).

View PDF for
378.
How N2 Might Be Activated by the FeMo-Cofactor in Nitrogenase
 (external)

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).

377.pdf (1.51 MB)

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).

376.pdf (5.07 MB)

375.
The Electronic Structure of DyGe3

 Katrin Albert, H.-Jürgen Meyer and R. Hoffmann, J. Sol. State Chem., 106, 201-210 (1993).

375.pdf (342.79 KB)

374.
Rhenium-Carbon Bonding in Er2ReC2, an Organometallic Polymer in the Solid State

H. Deng and R. Hoffmann, Inorg. Chem., 32, 1991-1996 (1993).

374s_0.pdf (553.34 KB)

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).

373.pdf (788.47 KB)

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).

372.pdf (1.76 MB)

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).

371s_0.pdf (1.48 MB)

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).

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).

370.pdf (729.32 KB)

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).

369.pdf (1.22 MB)

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).

368.pdf (1.4 MB)

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).

367.pdf (1.44 MB)

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).

366.pdf (768.41 KB)

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).

365.pdf (795.58 KB)

364.
Structure-Bonding Relationships in the Laves Phases

R.L. Johnston and R. Hoffmann, Z. anorg. allg. Chem., 616, 105-120 (1992).

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).

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.

361.
A Theoretical Way of Aiding the Design of Solid State Syntheses

R. Dronskowski and R. Hoffmann, Advanced Materials, 4, 514-521 (1992).

361s_0.pdf (868.75 KB)

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).

360s_0.pdf (776.68 KB)

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).

359.pdf (612.39 KB)

358.
Theoretical Aspects of Photoinitiated Chemisorption, Dissociation and Desorption of O2 on Pt(111

A.W.E. Chan, R. Hoffmann and W. Ho, Langmuir, 8, 1111-1119 (1992).

358.pdf (1.73 MB)

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).

357.pdf (919.38 KB)

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).

356.pdf (3.12 MB)

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).

355.pdf (2.26 MB)

354.
Bonding in Halocuprates

 L. Subramanian and R. Hoffmann, Inorg. Chem., 31, 1021-1029 (1992).

354s_0.pdf (829.26 KB)

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).

353.pdf (685.62 KB)

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).

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).

351.pdf (608.16 KB)

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).

350.pdf (1.04 MB)

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).

349.pdf (541.28 KB)

348.
Surface Assisted Xe-Xe Bonding?

R. Hoffmann, M. Kersting and Z. Nomikou, J. Phys. Chem., 95, 4033-4037 (1991).

348s_0.pdf (489.92 KB)

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).

347.pdf (1.17 MB)

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).

346.pdf (1.33 MB)

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).

345.pdf (2.24 MB)

344.
A Chemical Approach to the Orbitals of Organic Polymers

R. Hoffmann, C. Janiak and C. Kollmar, Macromolecules, 24, 3725-3746 (1991).

344s_0.pdf (2.12 MB)

343.
The Symmetrical Octasilsesquioxanes X8Si8O12: Electronic Structure and Reactivity

G. Calzaferri and R. Hoffmann, J. Chem. Soc. Dalton Trans., 917-928 (1991).

343.pdf (1.28 MB)

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).

342.pdf (1.19 MB)

341.
Some Hypothetical Allotropes of Carbon

 R. Hoffmann, in B. C. Anderson, Y. Imanishi (eds.), Progress in Polymer Science, Springer-Verlag Berlin Heidelberg, 379-380 (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).

340.pdf (2.27 MB)

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).

339.pdf (833 KB)

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).

338.pdf (448.95 KB)

337.
B. Schiøtt, K. A. Jørgensen and R. Hoffmann, J. Phys. Chem., 95, 2297-2307 (1991).

 B. Schiøtt, K. A. Jørgensen and R. Hoffmann, J. Phys. Chem., 95, 2297-2307 (1991).

337.pdf (1.16 MB)

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).

336s_0.pdf (1.12 MB)

335.
A One-Electron Perturbation Theory of Chemisorption

 M. V. Basilevsky and R. Hoffmann, J. Chem. Phys., 93(5), 3635-3644 (1990).

335.pdf (901.32 KB)

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.

334.pdf (2.08 MB)

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).

333s_0.pdf (409.14 KB)

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).

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, 4400-4403 (1990).

331.pdf (1 MB)

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).

330s_0.pdf (1.24 MB)

329.
Polyisocyanides: Electronic or Steric Reasons for Their Helical Structure?

 C. Kollmar and R. Hoffmann, J. Amer. Chem. Soc., 112, 8230-8238 (1990).

329s_0.pdf (1.01 MB)

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, 3944-3952 (1990).

328s_0.pdf (984.79 KB)

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).

327s_0.pdf (2.56 MB)

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, 3071-3073 (1990).

326s_0.pdf (394.28 KB)

325.
Bonding in the Two-Dimensional Cu-Ga Layer of a Ca2Cu2Ga Crystal

, C. Kollmar and R. Hoffmann, Inorg. Chem., 29, 2467-2475 (1990).

325s_0.pdf (1.76 MB)

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).

324.pdf (1.22 MB)

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).

322.
The Kagomé Net: Band Theoretical and Topological Aspects

 R. L. Johnston and R. Hoffmann, Polyhedron, 9(15/16), 1901-1911 (1990).

322s_0.pdf (13.51 MB)

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).

321.pdf (727.65 KB)

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).

320s_0.pdf (772.54 KB)

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).

319.pdf (962.07 KB)

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, 3785-3791 (1990).

318s_0.pdf (841.36 KB)

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).

317.pdf (1.23 MB)

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).

316.pdf (1.79 MB)

315.
Oxygen Transfer to Ethylene Catalyzed by the Ag(110) Surface

K. A. Jørgensen and R. Hoffmann, J. Phys. Chem., 94, 3046-3054 (1990).

315.pdf (1.06 MB)

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).

314s_0.pdf (912.32 KB)

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).

313.pdf (683.8 KB)

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).

312.pdf (1.33 MB)

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).