Articles

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).

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.

650.pdf (1.83 MB)

649.

Expanding the Frontiers of Higher-Order Cycloadditions

D. McLeod, M. K. Thøgersen, N. Inunnguaq Jessen, K. A. Jørgensen, C. Jamieson, X.-S. Xue, K. N. Houk, F. Liu, and R. Hoffmann, Accts. Sci. Res. 52, 3488-3501 (2019).

649 Expanding the Frontiers.pdf (5.65 MB)

648.

Do Diradicals Behave Like Radicals?

T. Stuyver, B. Chen, T. Zeng, P. Geerlings, F. De Proft, and R. Hoffmann. Chem. Revs, 119, 11291-11351 (2019).

648 Do diradicals.pdf (10.91 MB)

647.

Squeezing All Elements in the Periodic Table: Electron Configuration and Electronegativity of the Atoms under Compression

M. Rahm, R. Cammi, N. W. Ashcroft, R. Hoffmann, J. Amer. Chem. Soc. 141, 10253-10271 (2019).

647 squeezing all elements.pdf (2.22 MB)

646.

High-pressure lithium as an elemental topological semimetal

S. F. Elatresh, Z. Zhou, N. W. Ashcroft, S. A. Bonev, Ji Feng, and R. Hoffmann, Phys. Rev. Materials, 3, 044203 (2019).

646 High pressure lithium.pdf (479.02 KB)

645.

Cross Conjugation in Polyenes and Related Hydrocarbons: What Can Be Learned from Valence Bond Theory about Single-Molecule Conductance?

J. Gu, W. Wu, T. Stuyver, D. Danovich, R. Hoffmann, Y. Tsuji, S. Shaik, J. Amer. Chem. Soc. 141, 6030-6047 (2019).

645 Cross Conjugation in Polyenes.pdf (679.16 KB)

644.

Electronegativity Seen as the Ground-State Average Valence Electron Binding Energy

M. Rahm, T. Zeng, R. Hoffmann, J. Amer. Chem. Soc., 141, 342-351 (2019).

644 jacs.8b10246 Electronegativity seen.pdf (2.1 MB)

643.

Carbon Permeation: the Prerequisite Elementary Step in Iron-Catalyzed Fischer-Tropsch Synthesis

R. Gao, X. Liu, Z. Cao, X.-W. Liu, K. Lu, D. Ma, Y. Yang, Y.-W. Li, R. Hoffmann, X.-D. Wen, Catalysis Letters, 149, 645-664 (2019).

643 Gao2019_Article_CarbonPermeationThePrerequisite.pdf (1.2 MB)

642.

Alkyl Isosteres

C.P. Priyakumari, R. Hoffmann, J. Amer. Chem. Soc., 140, 12844-12852 (2018).

642 Alkyl isosteres jacs.8b06141.pdf (454.48 KB)

641.

Mirrors of Bonding in Perovskites

M. Goesten, R. Hoffmann, J. Amer. Chem. Soc., 140, 12996-13010 (2018).

641 mirrors of bonding jacs.8b08038.pdf (719.04 KB)

640.

Coarctate and Möbius – The Helical Orbitals of Allene and Other Cumulenes

M. H. Garner, R. Hoffmann, S. Rettrup, and G. C. Solomon, ACS Central Science (2018)

639s coarctate and moebius.pdf (703.33 KB)

639.

Quantum Interference, Graphs, Walks, and Polynomials

Y. Tsuji, E. Estrada, R. Movassagh, and R. Hoffmann, Chem. Revs. (2018)

638s quantum interference graphs walks as published.pdf (803.58 KB)

638.

Surface Activation of Transition Metal Nanoparticles for Heterogeneous Catalysis: What We Can Learn from Molecular Dynamics

X. Liu , X. Wen, and R. Hoffmann, ACS Catalysis, 8, 3365-3375 (2018).

637s Surface Activation._.pdf (556.71 KB)

637.

Carbon Nitride Nanothread Crystals Derived from Pyridine

X. Li, T. Wang, P. Duan, M. Baldini, H.-T. Huang, B. Chen, S. J. Juhl, D. Koeplinger, V. H. Crespi, K. Schmidt-Rohr, R. Hoffmann, N. Alem, M. Guthrie, X. Zhang, and J. V. Badding, J. Am. Chem. Soc. 140, 4969-4972 (2018).

636s carbon nitride nanothreads.pdf (1.54 MB)

636.

High Hydrides of Scandium under Pressure: Potential Superconductors

X. Ye, N. Zarifi, E. Zurek, R. Hoffmann, and N. W. Ashcroft, J. Phys. Chem. C, 122, 6298-6309 (2018).

635s High hydrides of Scandium.pdf (800.17 KB)

635.

Potential Semiconducting and Superconducting Metastable Si3C Structures under Pressure

G. Gao, X. Liang, N. W. Ashcroft, and R. Hoffmann, Chemistry of Materials, 30, 421–427 (2018).

634s Potential semiconducting and superconducting.pdf (535.93 KB)

634.

All the Ways to Have Substituted Nanothreads

B. Chen, T. Wang, V. H. Crespi, X. Li, J. Badding, and R. Hoffmann, J. Chem. Theor. Comput. 14, 1131–1140 (2018).

633s All the Ways to have.pdf (581.13 KB)

633.

Alkali Metal Trihalides: 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).

633 alkali-metal trihalides acs.jpcb_.7b10005.pdf (1.68 MB)

632.

Mechanochemical Synthesis of Carbon Nanothread Single Crystals

X. Li, M. Baldini, T. Wang, B. Chen, E. Xu, B. Vermilyea, V. Crespi, R. Hoffmann, J. Molaison, C. Tulk, M. Guthrie, S. Sinogeikin, J. Badding. J. Amer. Chem. Soc. 139, 16343–16349 (2017).

632s Mechanochemical Synthesis of Carbon Nanothread.pdf (477.2 KB)

631.

Donor-Acceptor Strategies for Stabilizing Planar Diplumbenes

P. C. Parambil and R. Hoffmann, Organometallics, 36, 4825–4833 (2017).

631s Donor-Acceptor Strategies.pdf (2.85 MB)

630.

Stabilizing a Different Cyclooctatetraene Stereoisomer

L. Li, M. Lei, Y. Xie, H. F. Schaefer III, B. Chen, and R. Hoffmann, Proc. Natl. Acad. Sci. 114, 9803-9808 (2017).

630s Stabilizing a Different Cyclooctatetraene published.pdf (1.1 MB)

629.

The Effect of Pressure on Organic Reactions in Fluids— a New Theoretical Perspective

B. Chen, R. Hoffmann, and R. Cammi, Angew. Chem. Int. Ed. 56, 11126-11142 (2017).

View PDF (external)

628.

Valence Bond Theory Reveals the Hidden Delocalized-Diradical Character of Polyenes

J. Gua, W. Wu, D. Danovich, R. Hoffmann, Y. Tsuji, and S. Shaik, J. Amer. Chem. Soc., 139, 9302-9316 (2017).

628s valence bond theory reveals.pdf (1.92 MB)

627.

Ternary Gold Hydrides: Routes to Stable and Potentially Superconducting Compounds

M. Rahm, R. Hoffmann, and N. W. Ashcroft, J. Amer. Chem. Soc., 139, 8740-8751 (2017).

627s ternary gold hydrides.pdf (582.11 KB)

626.

Dioxygen – What Makes this Triplet Diradical Kinetically Persistent?

W. Thatcher Borden, R. Hoffmann, T. Stuyver, and B. Chen, J. Amer. Chem. Soc., 139, 9010-9018 (2017)

626s Dioxygen -- what makes this triplet diradical.pdf (576.6 KB)

625.

An Iodabenzene Story

A. M. Rawashdeh, C.P. Priyakumari, T. Zeng, and R. Hoffmann, J. Amer. Chem. Soc., 139, 7124-7129 (2017).

625s An iodabenzene story.pdf (2.17 MB)

624.

Potential High-Tc Superconducting Ianthanum and Yttrium Hydrides at High Pressure

H. Liu, I. I. Naumov, R. Hoffmann, N. W. Ashcroft, and R. J. Hemley. Proc. Natl. Acad. Sci. USA, 114, 6990-6995 (2017).

624s.pdf (1.46 MB)

623.

Evidence from Fermi Surface Analysis for the Low-Temperature Structure of Lithium

S. F. Elatresh, W. Cai, N. W. Ashcroft, R. Hoffmann, S. Deemyad, and S. A. Bonev, Proc. Natl. Acad. Sci. USA, 114, 5389-5394 (2017).

623s.pdf (1000.74 KB)

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).

622s The Green's function for the Hueckel.._.pdf (547.76 KB)

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).

621.pdf (928.25 KB)

620.

Enhancing the Conductivity of Molecular Electronic Devices

T. Stuyver, S. Fias, Frank De Proft, P. Geerlings, Y. Tsuji, and R. Hoffmann. J. Chem. Phys. 146, 092310 (2017).

619.pdf (1.95 MB)

619.

Quasimolecules in Compressed Lithium

M. Miao, R. Hoffmann, I. Naumov, and R. Hemley. Angew. Chem., Int. Ed. 56, 972-975 (2016).

620.pdf (2.02 MB)

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. 138, 14108-14120 (2016).

618.pdf (7.91 MB)

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, 9742-9747 (2016).

617.pdf (1.98 MB)

616.

Atomic and Ionic Radii of Elements 1-96

M. Rahm, R. Hoffmann, N. W. Ashcroft, Chem. Eur. J. 22, 14625-14632 (2016).

616.pdf (1.54 MB)

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. Menca. Chem. Rev., 116, 8173-8192 (2016).

615.pdf (3.59 MB)

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).

614.pdf (2.34 MB)

613.

The Dimerization of H2NO

P. Xu and R. Hoffmann. J. Phys. Chem. A, 120, 1283-1296 (2016).

613.pdf (3 MB)

612.

Distinguishing Bonds

M. Rahm and R. Hoffmann. J. Amer. Chem. Soc. 138, 3731-3744 (2016).

612.pdf (2.69 MB)

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).

E413.full_.pdf (921.13 KB)

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.pdf (5.22 MB)

609.

Revisiting Ir(CO)3Cl

Y. Tsuji, R. Hoffmann, J. S. Miller. Polyhedron 103, 141-149 (2016).

607.pdf (2.44 MB)

608.

Linearly Polymerized Benzene Arrays as Intermediates, Tracing Pathways to Carbon Nanothreads

B. Chen, R. Hoffmann, N. W. Ashcroft, J. Badding, E. Xu, V. Crespi. J. Amer. Chem. Soc. 137, 14373-14386 (2015).

610.pdf (6.78 MB)

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).

607_0.pdf (7.7 MB)

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).

606.pdf (1.65 MB)

605.

Tuning the Ground State Symmetry of Acetylenyl Radicals

T. Zeng, D. Danovich, S. Shaik, N. Ananth, andR. Hoffmann. ACS Central Science 1, 270-278 (2015).

605.pdf (1.26 MB)

604.

Towards an Experimental Quantum Chemistry: Exploring a New Energy Partitioning.

M. Rahm and R. Hoffmann. J. Am. Chem. Soc. 137, 10282-10291 (2015).

604.pdf (827.26 KB)

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).

603.pdf (19.37 MB)

602.

Anomalous Orbital Admixture in Ammine Complexes

T. Zeng, K. M. Lancaster, N. Ananth, and R, Hoffmann. J. Organometal. Chem. 792, 6-12 (2015).

602.pdf (992.47 KB)

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).

601.pdf (444.46 KB)

600.

Molecular CsF5 and CsF2+

A.Y. Rogachev, M.-S. Miao, G. Merino, and R. Hoffmann. Angew. Chem. Int. Ed. 54, 8275-8278 (2015).

600.pdf (694.93 KB)

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).

599.pdf (7.97 MB)

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).

598.pdf (5.19 MB)

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

597.pdf (4.16 MB)

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.

596.pdf (2.12 MB)

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. Schaeffer III, N. Ananth, and R. Hoffmann. J. Am. Chem. Soc. 136, 13388-13398 (2014).

595.pdf (1.64 MB)

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).

594.pdf (1.71 MB)

593.

Lithium Hydroxide, LiOH, at Elevated Densities

A. Herrmann, N. W. Ashcroft, and R. Hoffmann. J. Chem. Phys. 141, 024505 (2014).

593.pdf (2.41 MB)

592.

High Pressure Electrides: A Predictive Chemical and Physical Theory

M.-S. Miao and R. Hoffmann. Accts. Chem. Res. 47, 1311-1317 (2014).

592.pdf (1.45 MB)

591.

Solid Argon as a Possible Substrate for Quasi-freestanding Silicene

S. Sattar, R. Hoffmann, and U. Schwingenschlogl. New J. Phys. 16, 065001 (2014).

591.pdf (572.4 KB)

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).

590.pdf (3.76 MB)

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).

589.pdf (2.56 MB)

588.

Frontier Orbital Control of Molecular Conductance and Its Switching

Y. Tsuji and R. Hoffmann. Angew. Chem., Int. Ed. 53, 1-6 (2014).

View PDF (external)

587.

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).

587.pdf (1.82 MB)

586.

One Molecule, Two Atoms, Three Views, Four Bonds?

S. Shaik, H. S. Rzepa, and R. Hoffmann. Angew. Chem., Int. Ed. 52, 3020-3033 (2013).

586.pdf (869.28 KB)

586.

Evolving Structural Diversity and Metallicity in Compressed Lithium Azide

D.L.V.K. N.W. Ashcroft, and R. Hoffmann. J. Phys. Chem. C 117, 20838-20846 (2013).

586b.pdf (3.18 MB)

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).

586_1.pdf (2.93 MB)

585.

Isotopic Differentiation and Sublattice Melting in Dense Dynamic Ice.

A. Hermann, N. W. Ashcroft, and R. Hoffmann. Phys. Rev. B 88, 214113 (2013).

585.pdf (1.25 MB)

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).

584.pdf (1.35 MB)

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).

583.pdf (1.4 MB)

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).

582.pdf (1.68 MB)

581.

Condensed Astatine: Monoatomic and Metallic

A. Hermann, R. Hoffmann, and N.W. Ashcroft. Physical Review Letters 111, 116404 (2013).

581.pdf (775.08 KB)

580.

The Close Relationship between the Crystal Structures of MO and MSO4 Compounds (M = Group 10, 11 or 12 Metal), and Predicted Structures for AuO and PtSO4

M. Derzsi, A. Hermann, R. Hoffmann, and W. Grochala. European Journal of Inorganic Chemistry 5094-5102 (2013).

580.pdf (824.15 KB)

579.

Hypervalent Compounds as Ligands: I3-anion with Transition Metal Pentacarbonyls

A. Rogachev and R. Hoffmann. Inorganic Chemistry 52, 7161-7171 (2013).

579.pdf (1.06 MB)

578.

Binary compounds of boron and beryllium: A rich structural arena with space for predictions

Chem.-Eur. J. 19, 4184–4197 (2013).

View PDF (external)

577.

Iodine (I2) as a Janus-Faced Ligand in Organometallics

A. Y. Rogachev and R. Hoffmann. J. Am. Chem. Soc. 135, 3262 (2013).

577.pdf (1.17 MB)

576.

Small but Strong Lessons from Chemistry for Nanoscience

R. Hoffmann. Angew. Chem. 52, 93 (2013).

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).

572.pdf (870.92 KB)

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).

576.pdf (2.71 MB)

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.pdf (1.31 MB)

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.pdf (3.6 MB)

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).

571.pdf (3.44 MB)

570.

Making Sense of Boron-Rich Binary Be--B Phases

A. Hermann, N. W. Ashcroft, and R. Hoffmann. Inorganic Chemistry 51, 9066-9075 (2012).

570.pdf (1.98 MB)

569.

Stabilizing H3-: Or Are We Stabilizing a Proton?

S.J. Grabowski and R. Hoffmann. Chem. Phys. Chem., 13, 2286-2288 (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).

Ionic N-B-N.pdf (779.07 KB)

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).

Graphane nanotubes.pdf (2.57 MB)

566.

Molecular Orbitals of the Oxocarbons (CO)n, n = 2 – 6. Why Does (CO)4 Have a Triplet 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).

Molecular Orbitals.pdf (1.8 MB)

565.

Jailbreaking Benzene Dimers

A. Yu. Rogachev, X.-D. Wen, and R. Hoffmann, J. Am. Chem. Soc., 134, 8062-8065 (2012).

Jailbreaking.pdf (1.05 MB)

564.

High Pressure Ices

A. Hermann, N. W. Ashcroft, and R. Hoffmann, Proc. Natl. Acad. Sci.109, 745-750 (2012).

High Pressure Ices.pdf (1.1 MB)

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).

WHn under pressure.pdf (1.98 MB)

562.

A Fresh Look at Dense Hydrogen under Pressure IV: 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).

A Fresh Look IV.pdf (1.3 MB)

561.

A Fresh Look at Dense Hydrogen under Pressure III: 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).

A Fresh Look III.pdf (1.57 MB)

560.

A Fresh Look at Dense Hydrogen under Pressure II: 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).

A Fresh Look II.pdf (1.19 MB)

559.

A Fresh Look at Dense Hydrogen under Pressure I: 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).

A Fresh Look I.pdf (1.21 MB)

558.

BH3 under Pressure: Leaving the Molecular Diborane Motif

Y. Yao and R. Hoffmann. J. Am. Chem. Soc. 133, 21002-21009 (2011).

BH3 under pressure.pdf (2.3 MB)

557.

Hunting Dimers

A. Rogachev, P. Jerabek, S. Klein, G. Frenking, and R. Hoffmann. Theoretical Chemical Accounts 131(3), 1-11 (2012).

Hunting Dimers.pdf (1.02 MB)

556.

Molecular models for WH6 under pressure

V. Labet, R. Hoffmann, and N. W. Ashcroft. New J. Chemistry 35, 2349-2355 (2011).

556.-molecular-models_0.pdf (1.62 MB)

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).

555.-benzene-under-high-pressure_0.pdf (4.89 MB)

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).

554.-freezing-in-resonance_0.pdf (3.31 MB)

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).

553.-graphanes_0.pdf (1.28 MB)

552.

The Very Heavy and the Very Light: High Pressure Stabilization and Emergent Forms of PbH4

P. Zaleski-Ejgierd, R. Hoffmann, and N. W. Ashcroft. Phys. Rev. Lett. 107, D37002 (2011).

552 high pressure stab..pdf (554.04 KB)

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).

551.-barely-solid_0.pdf (3.08 MB)

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).

550.-connecting-the-chemical_0.pdf (22.68 MB)

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).

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).

548.-reconstructing-a-solid-solid_0.pdf (2.35 MB)

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).

546.

Double-Diamond NaAl via Pressure: Understand Structure Through Jones-zone Activation

J. Feng, R. Hoffmann, and N. W. Ashcroft, J. Chem. Phys., 132, 114106 (2010).

546.-double-diamond_0.pdf (835.33 KB)

545.

Compressing the Most Hydrogen-Rich Inorganic Ion

G. Markopoulos, P. Kroll and R. Hoffmann, J. Am. Chem. Soc., 132, 748-755 (2010).

545.-compressing_0.pdf (3.69 MB)

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).

544.-playing-the-quantum-chemical-slot_0.pdf (5.47 MB)

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).

543 The Contributions_0.pdf (1.22 MB)

543.

Tungsten-Doped Titanium Dioxide in the Rutile Structure: Theoretical Considerations

M. Aryampour, R. Hoffmann, and F. J. DiSalvo. Chem. Mater. 21, 1627-1635 (2009).

543a s.pdf (963.66 KB)

542.

Tuning of Metal-Metal Bonding by Counterion Size in Hypothetical AeTiO2 Compounds

X.-D. Wen, T. J. Cahill, R. Hoffman, and A. Miura, J. Am. Chem. Soc. 131, 14632-14633 (2009).

542._0.pdf (356.43 KB)

541.

A Molecular Perspective on Lithium-Ammonia Solutions

E. Zurek, P. P. Edwards, and R. Hoffmann, Angewandte Chem., 48, 8198-8232 (2009).

540.

A Little Bit of Lithium Does a Lot for Hydrogen

E. Zurek, R. Hoffmann, N. W. Ashcroft, A. R. Oganov and A. O. Lyakhov, Proc. Natl. Acad. Sci. USA, 106, 17640-17643 (2009).

540._0.pdf (837.84 KB)

539.

A Bonding QuandaryA Demonstration of the Fact That Scientists Are Not Born With Logic

S. Alvarez, R. Hoffmann and C. Mealli, Chem. Eur. J., 15(34), 8358-8373 (2009).

538.

Large-Scale Soft Colloidal Template Synthesis of 1.4 nm-Thick CdSe Nanosheets

J. S. Son, X.-D. Wen, J. Joo, J. Chae, S.-I. Baek, J. H. Kim, K. An, J. H. Yu, S. G. Kwon, S.-H. Choi, Z. Wang, Y.-W. Kim, Y. Kuk, R. Hoffmann, and T. Hyeon, Angew. Chem., Int. Ed., 48, 6861-6864 (2009).

537.

Element Lines: Bonding in the Ternary Gold Polyphosphides, Au2MP2 with M = Pb, Tl, or Hg

X.-D. Wen, T. J. Cahill, and R. Hoffmann, J. Am. Chem. Soc., 131, 2199-2207 (2009).

537._0.pdf (1.73 MB)

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).

536._0.pdf (747.87 KB)

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).

534.

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).

534.pdf (496.62 KB)

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).

533s_0.pdf (462.76 KB)

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).

531.

Electronic effects in CO chemisorption on Pt-Pb intermetallic surfaces: A theoretical study

C. Ranjan, R. Hoffmann, F. J. DiSalvo, H. D. Abruña, J. Phys. Chem. C 111, 17357-17369 (2007).

531.pdf (687.06 KB)

530.

A Quantum Mechanically Guided View of Mg44Rh7

R. F. Berger, S. Lee and R. Hoffmann, Chem. Eur. J., 13, 7852-7863 (2007).

529.

The Many Ways to Have a Quintuple Bond

G. Merino, K.J. Donald, J. D'Acchioli and R. Hoffmann, J. Am. Chem. Soc., 129, 15295-15302 (2007).

529s_0.pdf (170.75 KB)

528.

A Pnictogen of Peculiar Posture

A. Poduska and R. Hoffmann, Inorg. Chem. 46, 9146-9154 (2007).

528s_0.pdf (356.46 KB)

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).

527.pdf (697.33 KB)

526.

Tuning the Bergman Cyclization by Introduction of Metal Fragments at Various Positions of the Enediyne. MetallaBergman Cyclizations.

E. Brzostowska Greer and R. Hoffmann, J. Am. Chem. Soc., 129, 4401-4409 (2007).

526s_0.pdf (474.57 KB)

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).

524.

Interpenetrating Covalent and Nonpolar Sublattices in Intermetallics: the NaCd2 Structure

D.C. Frederickson , S. Lee and R. Hoffmann, Angewandte Chemie, 46(12), 1958-1976 (2007).

523.

Structure and Bonding in Boron Carbide: the Invincibility of Imperfections

M.M. Balakrishnaraajan, P.D. Pancharatna and R. Hoffmann, New Journal of Chemistry, 31(4), 473-485 (2007).

523.pdf (1.8 MB)

522.

Towards Superconductivity in Hydrides: Computational Studies of Two Hypothetical Ternary Compounds, YbIIBeH4 and Cs3YbIIIH6

T. Jaron, W. Grochala, and R. Hoffmann, J. Molec. Modeling 13, 769-774 (2007).

522.pdf (317.51 KB)

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).

521s_0.pdf (481.04 KB)

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).

520.pdf (793.2 KB)

519.

Snakes and Ladders: the Sigmatropic Shiftamer Concept

D. J. Tantillo and R. Hoffmann, Accounts of Chem. Research 39(7), 477-486 (2006).

519_0.pdf (672.76 KB)

518.

Prediction of thermodynamic stability and electronic structure of novel ternary lanthanide hydrides

T. Jaron, W. Grochala, and R. Hoffmann, J. Mater. Chem., 16, 1154-1160 (2006).

518.pdf (506.2 KB)

517.

Structures and Potential Superconductivity in SiH4 at High Pressure: En Route to "Metallic Hydrogen"

J. Feng, W. Grochala, T. Jar__n, R. Hoffmann, A. Bergera, and N.W. Ashcroft, Physical Review Letters, 96, 017006 1-3 (2006).

517s_0.pdf (387.28 KB)

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).

516.pdf (331.11 KB)

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).

514.

Planar and Pyramidal Tetracoordinate Carbon in Organoboron Compounds

R.M.Minyeav, T.N. Gribanova, V.I. Minkin, A.G. Starikov, R. Hoffmann, J. Org. Chem. 70, 6693-6704 (2005).

514s_0.pdf (750.63 KB)

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).

513s_0.pdf (315.98 KB)

512.

A Theoretical Study of Dicyclobuta[de ij]naphthalene and Dicycopenta[cd,gh]pentalene

M. Macaluso, C. A. Parish, R. Hoffmann and L. T. Scott, J. Org. Chem., 69, 8093-8100 (2004).

512.pdf (603.02 KB)

511.

Adsorption of CO on PtBi2 and PtBi surfaces

M. Oana, R. Hoffmann, H.D. Abruna, and F.J. DiSalvo, Surface Sci., 574, 1-16 (2005).

511.pdf (678.44 KB)

510.

Planar Tetracoordinate Carbon in Extended Systems

P.D. Pancharatna, M.A. Mendez-Rojas, A. Vela, and R. Hoffmann, J. Am. Chem. Soc., 126, 15309-15315 (2004).

509s_1.pdf (510.77 KB)

509.

How Do Electrons Travel in Unusual Metallic Fluorides of Ag+2?

T. Jaron, W. Grochala and Roald Hoffmann, Phys. Stat. Sol (b), 242(1), R1-R3 (2005).

509s_2.pdf (510.77 KB)

508.

Electron Deficient Bonding in Rhomboid Rings

M.M. Balakrishnarajan and R. Hoffmann, J. Am. Chem. Soc., 126, 13119-13131 (2004).

ja0467420_0.pdf (949.84 KB)

507.

The Nowotny Chimney Ladder Phases: Whence the 14 Electron Rule?

D.C. Frederickson, S. Lee and R. Hoffmann, Inorg. Chem., 43(20), 6159-6167 (2004).

507s_0.pdf (662.89 KB)

506.

The Nowotny Chimney Ladder Phases: Following the Cpseudo Clue to an Explanation of the 14 Electron Rule

D.C. Frederickson , S. Lee and R. Hoffmann, Inorg. Chem., 43(20), 6151-6158 (2004).

506s_0.pdf (696.24 KB)

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).

505.pdf (460.14 KB)

504.

Main Group Element Nets to a T

A. Ienco, D. M. Proserpio and R. Hoffmann, Inorg. Chem., 43(8), 2526-2540 (2004).

504s_0.pdf (787.41 KB)

503.

Extended Barbaralanes: Sigmatropic Shiftamers or sigma-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).

503s_0.pdf (352.72 KB)

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).

502s_0.pdf (539.47 KB)

501.

Hydrogen Migration Over Organic Tapes: [1,5] Sigmatropic Shiftamers

D.J. Tantillo and R. Hoffmann, Eur. J. Org. Chem., 2, 273-280 (2004).

500.

Exohedral Multiple Bonding in Polyhedra II: Skeletal Distortions in Ring-Stacked Boranes

M.M. Balakrishnarajan and R. Hoffmann, Inorg. Chem., 43(1), 27-32 (2004).

500s_0.pdf (263.54 KB)

499.

Propensity of Different AgBr Surfaces for Photoinduced Silver Cluster Formation: A Molecular Orbital Analysis

P. Gutta and R. Hoffmann, J. Phys. Chem. A, 107, 8184-8190 (2003).

499.pdf (503.15 KB)

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. B, 107(46), 12672-12679 (2003).

498.pdf (472.2 KB)

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).

497.pdf (436.09 KB)

496.

Breaking Down Barriers: Sigmatropic Hydrogen Shifts, Electrocyclic Reactions, and 3-Center Cations

D.J. Tantillo and R. Hoffmann, Angew. Chem., 42(47), 5877-5882 (2003).

495.

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

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

495s_0.pdf (180.9 KB)

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).

494s_0.pdf (249.26 KB)

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).

493s_0.pdf (54.03 KB)

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).

491.

The REME Phases: II. What's Possible?

M.D. Bojin and R. Hoffmann, Helv. Chim. Acta, 86, 1683-1708 (2003).

491s_0.pdf (704.54 KB)

490.

The REME Phases: I. An Overview of Their Structural Variety

M.D. Bojin and R. Hoffmann, Helv. Chim. Acta, 86, 1653-1682 (2003).

490s_0.pdf (687.83 KB)

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).

489s_0.pdf (336.59 KB)

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).

488._0.pdf (69.66 KB)

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).

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).

486.pdf (192.02 KB)

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).

485s_0.pdf (1.19 MB)

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).

483.

Helicoid Shiftamers

D. Tantillo and R. Hoffmann, J. Am. Chem. Soc., 124, 6836-6837 (2002).

483s_0.pdf (52.67 KB)

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).

482.pdf (721.73 KB)

481.

Electron-Rich Three-Center Bonding: The Role of s,p Interactions Across the p-Block

M. L. Munzarova and R. Hoffmann, J. Am. Chem. Soc., 124, 4787-4795 (2002).

481s_0.pdf (129.6 KB)

480.

Sigmatropic Shiftamers: Fluxionality in Broken Ladderane Polymers

D. Tantillo and R. Hoffmann, Angew. Chem. Int. Ed., 41(6), 1033-1036 (2002).

479.

Strong Electronic Consequences of Intercalation in Cuprate Superconductors: the Case of Trigonal Planar AuI3 Complex Stabilized in the Bi2Sr2CaCu2Oy Lattice

M. Munzarova and R. Hoffmann, J. Am. Chem. Soc., 124, 5542-5549 (2002).

479_0.pdf (139.38 KB)

478.

Electronic Properties of the Silver-Silver Chloride Cluster Interface

S. Glaus, G. Calzaferri and R. Hoffmann, Chem. Eur. J., 8(8), 1785-1794 (2002).

477.

Fickle Hexadienes: Manipulating the Relative Energies of Chairlike and Boatlike Transition Structures for the Cope Rearrangement

D. J. Tantillo and R. Hoffmann, J. Org. Chem., 67(5), 1419-1426 (2002).

477.pdf (231.94 KB)

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).

476s_0.pdf (388.72 KB)

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).

475s_0.pdf (255.85 KB)

474.

Theoretical Approach to Ionic Conductivity in Phosphorus Oxynitride Compounds

H. Rabaa, R. Hoffmann, N.Cruz Hernandez and J. Fernandez Sanz, J. Sol. State Chem., 161, 73-79 (2001).

474.pdf (559 KB)

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).

473.pdf (121.91 KB)

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).

472.pdf (157 KB)

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).

471.pdf (396.48 KB)

470.

Synthesis and Characterization of SrBi2Se4

Y. Wang, R. Hoffmann and F.J.DiSalvo, J. Solid State Chem., 156, 230-236 (2001).

470.pdf (281.98 KB)

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, M.D. Kaplan & G.O. Zimmerman, eds., pp. 31-46 (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).

468.pdf (112.29 KB)

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).

467.pdf (234.73 KB)

466.

Chemistry of Vibronic Coupling, Part 4: Off-Diagonal Vibronic Coupling Constants across the Peridodic Table

W. Grochala and R. Hoffmann, Polish Journal of Chemistry, 75(11), 1603-1806 (2001).

466s.pdf (991.4 KB)

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).

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).

464.pdf (239.97 KB)

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).

463.pdf (347.96 KB)

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).

462s_0.pdf (172.04 KB)

461.

Structure and Physical Properties of CeSbTe

Y.C. Wang, K.M. Poduska and R. Hoffmann, J. Alloys Compds., 314, 132-139 (2001).

461.pdf (1.06 MB)

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).

460s_0.pdf (214.6 KB)

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).

459.pdf (418.94 KB)

458.

Chemistry of Vibronic Coupling, Part 3: How One Might Maximize Off-Diagonal Dynamic Vibronic Coupling Constants for Inter-Valence Charge-Transfer (IVCT) States in an ABA1 system (A, B = alkali metal, H, halogen)?

W. Grochala and R. Hoffmann, J. Phys. Chem. A, 104(43), 9740-9749 (2000).

458s_0.pdf (238.41 KB)

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).

457.pdf (314.71 KB)

456.

A comparative theoretical study of the hydrogen, methyl and ethyl chemisorption on the Pt(111) surface,

G. Papoian, J. Norskov, and R. Hoffmann, J. Am. Chem. Soc., 122(17), 4129-4144 (2000).

456s_0.pdf (625.66 KB)

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. A, 104(11), 2195-2203 (2000).

455.pdf (92.39 KB)

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).

453.

Generalized Perturbational Molecular Orbital (PMO) Theory

D.-K. Seo, G. Papoian and R. Hoffmann, Intl. J. of Quantum Chem., 77, 408-420 (2000).

453s_0.pdf (229.55 KB)

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).

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).

435.

Secondary Bonding between Chalcogens or Pnicogens and Halogens

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

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).

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).

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).

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).

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).

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).

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).

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).

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).

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).

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).

309.pdf (1.42 MB)

308.

Electronic Struvcture 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)

307.

The Electronic Structure of One-Dimensional Linear Halogen-Bridged Gold- Chains

C. Janiak and R. Hoffmann, Inorg. Chem., 28, 2743-2747 (1989).

307.pdf (1.39 MB)

306.

Bonding in the SrSnP and CaGaN Structures

D. Lj. Vuckovic and R. Hoffmann, Math/Chem/Comp, 1988, ed. A. Graovac, Elsevier, Amsterdam, 1989, 327-338.

305.

Reactivity of Alkynes Toward M-η2-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).

305.pdf (1.56 MB)

304.

Reactivity of Alkynes Toward η-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)

304.pdf (861.71 KB)

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).

303.pdf (1.41 MB)

302.

Citation Classic. A Simple Quantum Chemical Method

R. Hoffmann, Current Contents, 29(19), 20 (1989).

302 eH origins.pdf (1.13 MB)

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).

301s_0.pdf (678.91 KB)

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).

300.pdf (1.23 MB)

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).

299.pdf (284.12 KB)

298.

The Richness of Structures Available to CpMS4MCp Complexes

W. Tremel, R. Hoffmann and E. D. Jemmis, Inorg. Chem., 28, 1213-1224 (1989).

298s_0.pdf (1.24 MB)

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).

297s_0.pdf (1.07 MB)

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).

296s_0.pdf (1.71 MB)

295.

Super-Dense Carbon, C8: Supercubane or Analogue of gamma-Si?

R. L. Johnston and R. Hoffmann, J. Amer. Chem. Soc., 111, 810-819 (1989).

295s_0.pdf (1.04 MB)

294.

Deformations in Mixed-Valence Cu(I)-Cu(II) Polymers

P. Sherwood and R. Hoffmann, Inorg. Chem., 28, 509-518 (1989).

294.pdf (1.15 MB)

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).

293s_0.pdf (844.48 KB)

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).

292s_0.pdf (1.09 MB)

291.

Citation Classic. Bonding Capabilities of Transition Metal Carbonyl Fragments

M. Elian and R. Hoffmann, Current Contents, 28(44), 18 (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.

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).

289.pdf (1.21 MB)

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).

288.pdf (1.78 MB)

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).

287.pdf (449.24 KB)

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).

286.pdf (1.48 MB)

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).

285.pdf (1.38 MB)

284.

d10-d10 Interactions: Multinuclear Cu(I) Complexes

K. M. Merz, Jr. and R. Hoffmann, Inorg. Chem., 27, 2120-2127 (1988).

284s_0.pdf (776.43 KB)

283.

Thiophene Hydrodesulfurization on MoS2; Theoretical Aspects

M. C. Zonnevylle, R. Hoffmann, and S. Harris, Surf. Sci., 199, 320-360 (1988).

283.pdf (2.97 MB)

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).

282s_0.pdf (1.25 MB)

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).

281s_0.pdf (2.87 MB)

280.

A Chemical and Theoretical Way to Look at Bonding on Surfaces

R. Hoffmann, Rev. Mod. Phys., 60, 601-628 (1988).

280s_0.pdf (16.06 MB)

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).

279s_0.pdf (3.17 MB)

278.

Surface Chemistry of Transition Metal Carbides: A Theoretical Analysis,

S. A. Jansen and R. Hoffmann, Surf. Sci., 197, 474-508 (1988).

278.pdf (2.63 MB)

277.

Ca3Al2Si2: an Inorganic Structure Analogous to but not Isoelectronic with Polyacene

J. Li and R. Hoffmann, J. Phys. Chem., 92, 887-893 (1988).

277s_0.pdf (1.12 MB)

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).

276s_0.pdf (16.43 MB)

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).

275s_0.pdf (23.91 MB)

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).

274s_0.pdf (312.98 KB)

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 (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).

272s_0.pdf (945.86 KB)

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).

271.pdf (617.93 KB)

270.

Summary Abstract: Electronic Factors in Thiophene Adsorption and Hydrodesulfurization on MoS2 Surfaces, Theoretical Aspects, M. C. Zonnevylle, R. Hoffmann, J. Vac. Sci. Tech.,A5(4), 635-637 (1987).

Summary Abstract: Electronic Factors in Thiophene Adsorption and Hydrodesulfurization on MoS2 Surfaces, Theoretical Aspects, M. C. Zonnevylle, R. Hoffmann, J. Vac. Sci. Tech., A5(4), 635-637 (1987).

270.pdf (508.04 KB)

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).

269.pdf (759.42 KB)

268.

Real and Hypothetical Examples of Bridging by η2-CS2 Ligands

M. C. Zonnevylle, R. Hoffmann, C. Mealli, and C. Bianchini, Gazzetta Chimica Italiana, 117, 117-124 (1987).

267.

Coadsorbate Interactions: Sulfur and CO on Ni(100)

M. C. Zonnevylle and R. Hoffmann, Langmuir, 3, 452-459 (1987).

267.pdf (1.05 MB)

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).

266.pdf (701.31 KB)

265.

Bonding in BaPdSn3 Type Structures

J. Li and R. Hoffmann, Z. Naturforsch., 41b, 1399-1415 (1987).

265s_0.pdf (15.37 MB)

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).

264.pdf (1.01 MB)

263.

Square Nets of Main Group Elements in Solid State Materials

W. Tremel and R. Hoffmann, J. Amer. Chem. Soc., 109, 124-140 (1987).

263s_0.pdf (1.79 MB)

262.

Bonding and Electronic Structure of Superconducting NbPS, D. A. Keszler and R. Hoffmann, J. Amer. Chem. Soc., 109, 118-124 (1987).

Bonding and Electronic Structure of Superconducting NbPS, D. A. Keszler and R. Hoffmann, J. Amer. Chem. Soc., 109, 118-124 (1987).

262s_0.pdf (798.51 KB)

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).

261s_0.pdf (736.02 KB)

260.

A Novel Route to Metallacyclopropene (η2-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).

260.pdf (330.08 KB)

259.

The Stereoelectronic Causes of an Unusual Coordination Geometry of an Acetylene

M. J. Calhorda and R. Hoffmann, Organometallics, 5, 2181-2187 (1986).

259.pdf (686.95 KB)

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).

258s_0.pdf (762.06 KB)

257.

The Band Structure of MoSi2

J. Silvestre and R. Hoffmann, Rev. Chim. Miner, 23, 299-312 (1986).

256.

Double Carbonylation of Actinide Biscyclopentadienyl Complexes, Experimental and Theoretical Aspects

K. Tatsumi, A. Nakamura, P. Hofmann, R. Hoffmann, K. G. Moloy and T. J. Marks, J. Amer. Chem. Soc., 108, 4467-4476 (1986).

256.pdf (1.11 MB)

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).

255.pdf (1.22 MB)

254.

Reactivity of Alkynes toward η2-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).

254.pdf (1.08 MB)

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).

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).

252s_0.pdf (1.5 MB)

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).

251s_0.pdf (749.1 KB)

250.

Adsorption of Methoxy on Cu(100)

D. Zeroka and R. Hoffmann, Langmuir, 2, 553-558 (1986).

250.pdf (673.25 KB)

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).

249s_0.pdf (1.6 MB)

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, 425-443.

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).

247.pdf (671.26 KB)

246.

Donor Acceptor Layer Formation in the Solid: The CaBe2Ge2 Structure

C. Zheng and R. Hoffmann, J. Amer. Chem. Soc., 108, 3078-3088 (1986).

246s_0.pdf (1.11 MB)

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).

245.pdf (923.3 KB)

244.

The Close Ties Between Organometallic Chemistry, Surface Science and The Solid State

R. Hoffmann, Pure Appl. Chem., 58, 481-494 (1986).

244.pdf (373.3 KB)

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).

243.pdf (994.57 KB)

243.

Tabla en Construcción

R. Hoffmann, Mercurio Volante (aupplement to Hipócritalector, Junio 2023, p. 30, 31. In Spanish, adopted from “The Periodic Table” in Chemistry Imagined, Roald Hoffmann and Vivian Torrence, Smisonian Institution Press.

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).

242.pdf (1.01 MB)

242.

The Best Numbers Are in Sight. But Understanding?

Roald Hoffmann and Jean-Paul Malrieu, in “Convergence: Artificial Intelligence and Quantum Computing”, ed. Greg Viggiano, Wiley, Hoboken 2023, pp. 129-141.

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).

241s_0.pdf (811.31 KB)

241.

Review of “In the Modern Age”

R. Hoffmann, review of Vol. 6 of the Bloomsbury Cultural History of Modern Science, ed. P. J. T. Morris, Bull. Hist. Chem. 47(3), 325-327 (2023)

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).

240.pdf (1.04 MB)

240.

Words Matter: On the Debate over Free Speech, Inclusivity, and Academic Excellence

John M. Herbert, Martin Head-Gordon, Hrant P. Hratchian, Teresa Head-Gordon, Rommie E. Amaro, Alán Aspuru-Guzik, Roald Hoffmann, Carol A. Parish, Christina M. Payne. Troy Van Voorhis, J. Phys. Chem Lett., 2022, 13, 30, 7100-7104

239.

Science and Judaism

R. Hoffmann, in “Jews and Science,” ed. S. J. Ross and S. J. Gilman, Purdue University Press and Casden Institute for the Study of the Jewish Role in American Life, 2022, pp. 235-239.

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).

239.pdf (924.72 KB)

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).

238s_0.pdf (25.02 MB)

238.

An Octet in Flushing Meadows

R. Hoffmann and D.L.V.K. Prasad, American Scientist, 109, 144-147 (2021).

238 An Octet in Flushing Meadows.pdf (3.37 MB)

237.

“Druzhba, Kotoraya Dlilas’ 35 Let” (A Friendship Over 35 Years)

R. Hoffmann Koordinats. Khim., 47, 1-4 (2021). Russian Journal of Coordination Chemistry, 47(8), 583-586 (2021).

A Friendship as published.pdf (1.42 MB)

237.

The Mechanism of Generation of Hydrogen from Transition Metal Dithiolenes

S. Alvarez and R. Hoffmann, Anal. Soc. Real., 82, 52-56 (1986).

237.pdf (2.41 MB)

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).

236s_0.pdf (1.31 MB)

236.

Simulation vs Understanding: A Tension, in Quantum Chemistry and Beyond, C. Toward Consilience

R. Hoffmann and J.-P. Malrieu, Angewandte Chemie 59, 13694-13710 (2020).

236 anie.201910285 C.pdf (2.6 MB)

235.

Making and Breaking Bonds in the Solid State: The ThCr2Si2 Structure

C. Zheng and R. Hoffmann, J. Phys. Chem., 89, 4175-4181 (1985).

235s_0.pdf (718.68 KB)

235.

Simulation vs Understanding: A Tension, in Quantum Chemistry and Beyond, B. The March of Simulation, for Better or Worse

R. Hoffmann and J.-P. Malrieu, Angewandte Chemie, 59, 13156-13178 (2020).

235 anie.201910283 B.pdf (1.26 MB)

234.

Simulation vs Understanding: A Tension, in Quantum Chemistry and Beyond, A. Stage Setting

R. Hoffmann and J.-P. Malrieu, Angewandte Chemie, 59, 12590-125610 (2020).

234 anie.201902527 A.pdf (3.12 MB)

234.

Bonding in Some Nitrosylated Iron-Sulfur Clusters

S. Sung, C. Glidewell, A. R. Butler and R. Hoffmann, Inorg. Chem., 24, 3856-3859 (1985).

234.pdf (470.42 KB)

233.

Das Gleiche und das Nichtgleiche

Scheidewege, 2018, pp. 305-314.

233 Das Gleiche und das Nichtgleiche.pdf (149.53 KB)

233.

C2Hn Fragments on Transition Metal Surfaces

J. Silvestre and R. Hoffmann, Langmuir, 1, 621-647 (1985).

233s_0.pdf (2.97 MB)

232.

Creature and Creation

R. Hoffmann, Chemical & Engineering News, Jan. 1, 2018, p. 24-25.

232 Creature and Creation.pdf (201.23 KB)

232.

Hydrogen Migration in Transition Metal Alkyne and Related Complexes

J. Silvestre and R. Hoffmann, Helv. Chim. Acta., 68, 1461-1507 (1985).

232_1.pdf (2.38 MB)

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).

231.

A recent stamp of Ukraine

Roald Hoffmann, Philatelica Chimica et Physica, 38 (4), 2017, 149-152

231.

Fundamental and Applied Science, Academia and Industry, a Creative tension in Today’s Chemistry

(in Japanese), R. Hoffmann Kagakushi (The Journal of the Japanese Society for the History of Chemistry), 44(3), 150-157 (2017).

231 Fundamental and Applied Science.pdf (613.93 KB)

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).

230s_0.pdf (1.41 MB)

230.

Reflections on Art in Science

Arte y Ciencia, Ciencia y Arte, Ed. Miguel A. Méndez-Rojas, Universidad de las Americas, San Andres Cholula, 2017, pp. 16-25.

230 Reflections on Art in Science in Arte y Ciencia Ciencia y Arte Ed. Miguel A. Méndez-Rojas Universidad de las Americas San Andres Cholula 2017 pp. 16-25_.pdf (450.74 KB)

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).

229s_0.pdf (2.35 MB)

229.

Foreword to Victor Fet, Poety storony: Stichorvorenia i poemi

Eretype, Portlaoise, Ireland, 2016.

229 Foreword to Victor Fet book.pdf (84.56 KB)

228.

Hypervalent Tellurium in One-dimensional Extended Structures Containing Te5n- Units

J. Bernstein and R. Hoffmann, Inorg. Chem., 24, 4100-4108 (1985).

228s_0.pdf (984.91 KB)

228.

A Lost Letter

Revue Roumaine de Chimie 61 (4-5), 239-242 (2016).

228 A Lost Letter.pdf (240.37 KB)

227.

CO Activation by Biscyclopentadienyl Complexes of Group IV Metal and Actinides: η2 - Acyl Complexes

K. Tatsumi, A. Nakamura, P. Hofmann, P. Stauffert and R. Hoffmann, J. Amer. Chem. Soc., 107, 4440-4451 (1985).

227.pdf (1.33 MB)

227.

Homo Citans and Carbon Allotropes: For an Ethics of Citation

Homo Citans and Carbon Allotropes: For an Ethics of Citation. R. Hoffmann, A.A. Kabanov, A.A. Golov, D.M. Proserpio. Angew. Chem. Int. Ed. 55 (2016), 10962-10976.

Hoffmann_et_al-2016-Angewandte_Chemie_International_Edition.pdf (1.2 MB)

226.

Preface

Preface to The Interview by Luisa Etxenique and Gustavo Ariel Schwartz, El Gallo de Oro, 2016.

226.

η2 - Acyl Complexes of Group IV Metals and of Actinides

P. Hofmann, P. Stauffert, K. Tatsumi, A. Nakamura and R. Hoffmann, Organometal., 4, 404-406 (1985).

226.pdf (406.14 KB)

225.

Preface

Preface to Chemistry as a Game of Molecular Construction: The Bond-Click Way by Sason Shaik, Wiley, 2016.

225.

Hydride Bridges Between LnCp2 Centers

J. V. Ortiz and R. Hoffmann, Inorg. Chem., 24, 2095-2104 (1985).

225.pdf (926.87 KB)

224.

Six and Five Vertex Organometallic Clusters

J.-F. Halet, R. Hoffmann and J.-Y. Saillard, Inorg. Chem., 24, 1695-1700 (1985).

224.pdf (702.95 KB)

224.

Preface to the Journal of Organic Chemistry’s special issue

Roald Hoffmann J. Org. Chem. 80 (2015), 11629.

Hoffmann JOC preface.pdf (156.82 KB)

223.

Tension in Chemistry and Its Conténts

Roald Hoffmann, Accountability in Research 22 (2015), 330-345.

Tension in Chemistry.pdf (211.61 KB)

223.

Binuclear and Polymeric Gold (I) Complexes

Y. Jiang, S. Alvarez and R. Hoffmann, Inorg. Chem., 24, 749-757 (1985).

223s_0.pdf (922.02 KB)

222.

The Many Guises of Aromaticity

Roald Hoffmann, American Scientist 103, 18-22 (2014).

PERSPECTIVE.pdf (477.45 KB)

222.

The Regiospecific Reaction of Nucleophiles with η5 - cyclohexadienyl) (η6 - arene) FeII cations: A Frontier Orbital controlled Route to (η4 - cyclohexadiene) (η6- benzene) Fe0 and Derivatives

D. Astruc, P. Michaus, A. M. Madonik, J.-Y. Saillard and R. Hoffmann, Nouv. J. Chim., 9, 41-50 (1985).

221.

N- vs. O-Linkage and σ vs. π Bonding in Transition Metal Complexes of N20 and NCO-

D. F. Tuan and R. Hoffmann, Inorg. Chem., 24, 871-876 (1985).

221.pdf (668.37 KB)

221.

Foreword to "The Magic Force”

Roald Hoffmann Foreword to Catalysis, ed. P. Hofmann and L. Gade (Wiley-VCH, 2014), xix-xxvii.

Hoffmann Foreword_0.pdf (2.98 MB)

220.

How Carbon Monoxide Bonds to Metal Surfaces

S. Sung and R. Hoffmann, J. Amer. Chem. Soc., 107, 578-584 (1985).

220s_0.pdf (778.61 KB)

220.

The Tensions of Scientific Storytelling

Roald Hoffmann, American Scientist, 102, 250-253 (2014).

Tensions ofScientific Storytelling as published.pdf (641.17 KB)

219.

Lead Monoxide: Electronic Structure and Bonding

G. Trinquier and R. Hoffmann, J. Phys. Chem., 88, 6696-6711 (1984).

219s_0.pdf (1.46 MB)

219.

Little Interactions mean a lot

Roald Hoffmann, American Scientist, 102 (2014), 94-97.

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).

218.pdf (846.13 KB)

217.

Maltese Reflections

Roald Hoffmann, Chemical and Engineering News, 91, 5, 2013.

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).

217.pdf (365.13 KB)

216.

The Graphite to Diamond Transformation

M. Kertesz and R. Hoffmann, J. Sol. State Chem., 54, 313-319 (1984).

216.pdf (425.81 KB)

215.

The Reactivity of Transition Metal Cluster Carbides which have an Exposed Carbon Atom

S. D. Wijeyesekera, R. Hoffmann and C. N. Wilker, Organometallics, 3, 962-970 (1984).

215.pdf (1.03 MB)

215.

How Things End

Roald Hoffmann, in Letters to President Clinton: Biblical Lessons on Faith and Leadership, ed. Menachem Genack, Sterling Ethos, 2013, pp. 43-46.

214.

Transition Metal Carbides: A Comparison of Bonding in Extended and Molecular Interstitials

S. D. Wijeyesekera and R. Hoffmann, Organometallics, 3, 949-961 (1984).

214s_0.pdf (1.54 MB)

214.

How a Simple Molecular Orbital Method Took Shape in the Lipscomb Group

Roald Hoffmann, in The Selected Papers of William N. Lipscomb, Jr.: A Legacy in Structure-Function Relations, ed. Jianpeng Ma, Imperial College Press, 2013, pp. 149-150.

213.

σ- vs. π;-Bonding in Organoactinides and Possibilities of CO Coordination to Actinides

K. Tatsumi and R. Hoffmann, Inorg. Chem., 23, 1633-1634 (1984).

213.pdf (226.49 KB)

213.

Street legàmi tra arte e chimica

Roald Hoffmann, Il Sole 24 Ore, 2 June 2013, Domenica Supplement, p. 29.

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).

212.pdf (660.25 KB)

212.

The Joy of Chemistry

R. Hoffmann and B. Shakhashiri. Chemical and Engineering News 91(27) (July 8, 2013), p. 3.

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).

211.pdf (634.05 KB)

211.

The Thermodynamic Sinks of This World

Roald Hoffmann, American Scientist, 101, 260-263 (2013).

The Thermodynamic Sinks of This World as published.pdf (553.19 KB)

210.

Dinuclear Reductive Eliminations

G. Trinquier and R. Hoffmann, Organometallics, 3, 370-380 (1984).

210s_0.pdf (1.02 MB)

210.

Preface to Sierra, M. de la Torre and F.P. Cossio, More Dead Ends and Detours

Preface to Sierra, M. de la Torre and F.P. Cossio, More Dead Ends and Detours (Wiley-VCH).

217Other.pdf (398.42 KB)

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).

209s_0.pdf (808.23 KB)

209.

A Personal Meditation on Creativity

R. Hoffmann, Foreword to Science Sifting, Rodney R. Dietert and Janice Dietert (World Scientific Press, 2013), pp. xi-xiv.

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).

208s_0.pdf (1.13 MB)

208.

Foreword to "Aromaticity and Other Conjugation Effects"

R. Hoffmann, Foreword to Aromaticity and Other Conjugation Effects, ed. Rolf Gleiter and Gebhard Haberhauser, Wiley-VCH, Weinheim, 2012, pp. vii-viii.

207.

Chemistry: Art, Craft, Labor and the Transformation of Matter

R. Hoffmann (in Russian), Vestnik Russiiskoi Akademii Nauk, 82(10), 917-920 (2012).

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).

207s_0.pdf (1.97 MB)

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).

206s_0.pdf (464.79 KB)

206.

A Weed, a God

R. Hoffmann, in Light Years (Anos Luz), ed. Eulalia Bosch, Ministry of Education, Culture, and Sport, 2012, in English and Spanish, pp. 37-41.

205.

Bonding to Hydrogen

R. Hoffmann, American Scientist 100, 374-378 (2012).

Bonding to Hydrogen as published.pdf (629.7 KB)

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).

205.pdf (1.18 MB)

204.

Reflections on Art in Science

R. Hoffmann in Convergence: The Art Collection of the National Academy of Sciences, ed. by J.D. Talasek and Alana Quinn (National Academy of Sciences, 2012), 85-87.

204.

Stabilizing Cyclic Ozone Through Transition Metal Complexation

S. Sung and R. Hoffmann, J. Mol. Sci., (Wuhan, China), 1, 1-12 (1983).

204.pdf (487.24 KB)

203.

Passerelles

R. Hoffmann, Chemical Heritage, 30(2), 37 (2012).

passerelles.pdf (111.63 KB)

203.

Complexes With Interactions Between Metals and Aliphatic Groups of Boron Compounds. I. Synthesis and Reactivity of (η5-Cyclopentadienyl)-Cobalt (η5 - 1.3 Diborolene) Complexes. A Novel Type of Sandwich Compounds with a Penta-Coordinated Carbon Atom. Molec

Molecular Structure of (η5 - Cyclopentadienyl) cobalt 1.3.4.5-Tetraethyl-2-Methyl-2.3 Diborolene; Extended Hückel, and INDO MO studiesiborolene) Complexes. A Novel Type of Sandwich Compounds with a Penta-Coordinated , 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).

203.pdf (1.11 MB)

202.

Higher Order Peierls Distortion of One-Dimensional Carbon Skeletons

M. Kertesz and R. Hoffmann, Sol. State Comm., 47, 97-102 (1983).

202s.pdf (234.2 KB)

202.

Long Live the Intermediate!

R. Hoffmann, American Scientist 100, 116-119 (2012).

201.

What, Another Nobel Prize in Chemistry to a Nonchemist?

R. Hoffmann, Angew. Chem. Int. Ed. Engl. 51, 1734-1735 (2012)

Scientific Articles

Articles

651. Experimental observation of open structures in elemental magnesium at terapascal pressures

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

649. Expanding the Frontiers of Higher-Order Cycloadditions

648. Do Diradicals Behave Like Radicals?

647. Squeezing All Elements in the Periodic Table: Electron Configuration and Electronegativity of the Atoms under Compression

646. High-pressure lithium as an elemental topological semimetal

645. Cross Conjugation in Polyenes and Related Hydrocarbons: What Can Be Learned from Valence Bond Theory about Single-Molecule Conductance?

644. Electronegativity Seen as the Ground-State Average Valence Electron Binding Energy

643. Carbon Permeation: the Prerequisite Elementary Step in Iron-Catalyzed Fischer-Tropsch Synthesis

642. Alkyl Isosteres

641. Mirrors of Bonding in Perovskites

640. Coarctate and Möbius – The Helical Orbitals of Allene and Other Cumulenes

639. Quantum Interference, Graphs, Walks, and Polynomials

638. Surface Activation of Transition Metal Nanoparticles for Heterogeneous Catalysis: What We Can Learn from Molecular Dynamics

637. Carbon Nitride Nanothread Crystals Derived from Pyridine

636. High Hydrides of Scandium under Pressure: Potential Superconductors

635. Potential Semiconducting and Superconducting Metastable Si3C Structures under Pressure

634. All the Ways to Have Substituted Nanothreads

633. Alkali Metal Trihalides: M+X3- Ion Pair or MX—X2 Complex

632. Mechanochemical Synthesis of Carbon Nanothread Single Crystals

631. Donor-Acceptor Strategies for Stabilizing Planar Diplumbenes

630. Stabilizing a Different Cyclooctatetraene Stereoisomer

629. The Effect of Pressure on Organic Reactions in Fluids— a New Theoretical Perspective

628. Valence Bond Theory Reveals the Hidden Delocalized-Diradical Character of Polyenes

627. Ternary Gold Hydrides: Routes to Stable and Potentially Superconducting Compounds

626. Dioxygen – What Makes this Triplet Diradical Kinetically Persistent?

625. An Iodabenzene Story

624. Potential High-Tc Superconducting Ianthanum and Yttrium Hydrides at High Pressure

623. Evidence from Fermi Surface Analysis for the Low-Temperature Structure of Lithium

622. The Green’s Function for the Hückel (Tight) Binding Model

621. 8-Coordinate Fluoride in a Silicate Double Ring

620. Enhancing the Conductivity of Molecular Electronic Devices

619. Quasimolecules in Compressed Lithium

618. Structural Diversity and Electron Confinement in Li4N: Potential for 0-D, 2-D, and 3-D Electrides

617. Semiconductive K2MSbS3(SH)H (M=Zn,Cd) Featuring One-Dimensional [M2Sb2S6(SH)2]4- Chains

616. Atomic and Ionic Radii of Elements 1-96

615. From Widely Accepted Concepts to Inverting LIgand Fields

614. Helical Oligoenes: Conformations, Bond Alternation, and Competing Through-Bond and Through-Space Transmission

613. The Dimerization of H2NO

612. Distinguishing Bonds

611. The Close Relation Between Quantum Interference in Molecular Conductance and Diradical Existence.

610. AuO: Evolving from Dis- to Comproportionation, and Back Again

609. Revisiting Ir(CO)3Cl

608. Linearly Polymerized Benzene Arrays as Intermediates, Tracing Pathways to Carbon Nanothreads

607. Li-filled B-Substituted Carbon Clathrates

606. Exponential Attenuation of Through-Bond Transmission in a Polyene: Theory and Potential Realizations

605. Tuning the Ground State Symmetry of Acetylenyl Radicals

604. Towards an Experimental Quantum Chemistry: Exploring a New Energy Partitioning.

603. Chemical Bonding in Hydrogen and Lithium under Pressure

602. Anomalous Orbital Admixture in Ammine Complexes

601. On Lattice Stability and the High Pressure Melting Mechanism of Dense Hydrogen up to 1.5 TPa

600. Molecular CsF5 and CsF2+

599. High Pressure Electrides: The Chemical Nature of Interstitial Quasi-atoms

598. Theoretical Study of Phase Separation of Scandium Hydrides under High Pressure.

597. Novel Si Networks in the CaSi Phase Diagram under Pressure

596. Quantum Interference in Polyenes

595. Tuning Spin-States of Carbynes and Silylynes: A Long Jump with One Leg.

594. Seeking Small Molecules for Singlet Fission: A Heteroatom Substitution Strategy

593. Lithium Hydroxide, LiOH, at Elevated Densities

592. High Pressure Electrides: A Predictive Chemical and Physical Theory

591. Solid Argon as a Possible Substrate for Quasi-freestanding Silicene

590. Hydrostatic High-Pressure Studies to 25 GPa on the Model Superconducting Pnictide La Ru2P2

589. The Low-Lying Electronic States of Pentacene and Their Roles in Singlet Fission

588. Frontier Orbital Control of Molecular Conductance and Its Switching

587. Silicon Monoxide at 1 atm and Elevated Pressures: Crystalline or Amorphous?

586. One Molecule, Two Atoms, Three Views, Four Bonds?

586. Evolving Structural Diversity and Metallicity in Compressed Lithium Azide

586. Theoretical Study of the Ground-state Structures and Properties of Niobium Hydrides under Pressure.

585. Isotopic Differentiation and Sublattice Melting in Dense Dynamic Ice.

584. How to Make the σ0π2 Singlet the Ground State of Carbenes

583. The Unusual and the Expected in the Si/C Phase Diagram

582. Squaroglitter: A 3,4-connected Carbon Net

581. Condensed Astatine: Monoatomic and Metallic

580. The Close Relationship between the Crystal Structures of MO and MSO4 Compounds (M = Group 10, 11 or 12 Metal), and Predicted Structures for AuO and PtSO4

579. Hypervalent Compounds as Ligands: I3-anion with Transition Metal Pentacarbonyls

578. Binary compounds of boron and beryllium: A rich structural arena with space for predictions

577. Iodine (I2) as a Janus-Faced Ligand in Organometallics

576. Small but Strong Lessons from Chemistry for Nanoscience

651.

Experimental observation of open structures in elemental magnesium at terapascal pressures

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

649.

Expanding the Frontiers of Higher-Order Cycloadditions

648.

Do Diradicals Behave Like Radicals?

647.

Squeezing All Elements in the Periodic Table: Electron Configuration and Electronegativity of the Atoms under Compression

646.

High-pressure lithium as an elemental topological semimetal

645.

Cross Conjugation in Polyenes and Related Hydrocarbons: What Can Be Learned from Valence Bond Theory about Single-Molecule Conductance?

644.

Electronegativity Seen as the Ground-State Average Valence Electron Binding Energy

643.

Carbon Permeation: the Prerequisite Elementary Step in Iron-Catalyzed Fischer-Tropsch Synthesis

642.

Alkyl Isosteres

641.

Mirrors of Bonding in Perovskites

640.

Coarctate and Möbius – The Helical Orbitals of Allene and Other Cumulenes

639.

Quantum Interference, Graphs, Walks, and Polynomials

638.

Surface Activation of Transition Metal Nanoparticles for Heterogeneous Catalysis: What We Can Learn from Molecular Dynamics

637.

Carbon Nitride Nanothread Crystals Derived from Pyridine

636.

High Hydrides of Scandium under Pressure: Potential Superconductors

635.

Potential Semiconducting and Superconducting Metastable Si3C Structures under Pressure

634.

All the Ways to Have Substituted Nanothreads

633.

Alkali Metal Trihalides: M+X3- Ion Pair or MX—X2 Complex

632.

Mechanochemical Synthesis of Carbon Nanothread Single Crystals

631.

Donor-Acceptor Strategies for Stabilizing Planar Diplumbenes

630.

Stabilizing a Different Cyclooctatetraene Stereoisomer

629.

The Effect of Pressure on Organic Reactions in Fluids— a New Theoretical Perspective

628.

Valence Bond Theory Reveals the Hidden Delocalized-Diradical Character of Polyenes

627.

Ternary Gold Hydrides: Routes to Stable and Potentially Superconducting Compounds

626.

Dioxygen – What Makes this Triplet Diradical Kinetically Persistent?

625.

An Iodabenzene Story

624.

Potential High-Tc Superconducting Ianthanum and Yttrium Hydrides at High Pressure

623.

Evidence from Fermi Surface Analysis for the Low-Temperature Structure of Lithium

622.

The Green’s Function for the Hückel (Tight) Binding Model

621.

8-Coordinate Fluoride in a Silicate Double Ring

620.

Enhancing the Conductivity of Molecular Electronic Devices

619.

Quasimolecules in Compressed Lithium

618.

Structural Diversity and Electron Confinement in Li4N: Potential for 0-D, 2-D, and 3-D Electrides

617.

Semiconductive K2MSbS3(SH)H (M=Zn,Cd) Featuring One-Dimensional [M2Sb2S6(SH)2]4- Chains

616.

Atomic and Ionic Radii of Elements 1-96

615.

From Widely Accepted Concepts to Inverting LIgand Fields

614.

Helical Oligoenes: Conformations, Bond Alternation, and Competing Through-Bond and Through-Space Transmission

613.

The Dimerization of H2NO

612.

Distinguishing Bonds

611.

The Close Relation Between Quantum Interference in Molecular Conductance and Diradical Existence.

610.

AuO: Evolving from Dis- to Comproportionation, and Back Again

609.

Revisiting Ir(CO)3Cl

608.

Linearly Polymerized Benzene Arrays as Intermediates, Tracing Pathways to Carbon Nanothreads

607.

Li-filled B-Substituted Carbon Clathrates

606.

Exponential Attenuation of Through-Bond Transmission in a Polyene: Theory and Potential Realizations

605.

Tuning the Ground State Symmetry of Acetylenyl Radicals

604.

Towards an Experimental Quantum Chemistry: Exploring a New Energy Partitioning.

603.

Chemical Bonding in Hydrogen and Lithium under Pressure

602.

Anomalous Orbital Admixture in Ammine Complexes

601.

On Lattice Stability and the High Pressure Melting Mechanism of Dense Hydrogen up to 1.5 TPa

600.

Molecular CsF5 and CsF2+

599.

High Pressure Electrides: The Chemical Nature of Interstitial Quasi-atoms

598.

Theoretical Study of Phase Separation of Scandium Hydrides under High Pressure.

597.

Novel Si Networks in the CaSi Phase Diagram under Pressure

596.

Quantum Interference in Polyenes

595.

Tuning Spin-States of Carbynes and Silylynes: A Long Jump with One Leg.

594.

Seeking Small Molecules for Singlet Fission: A Heteroatom Substitution Strategy

593.

Lithium Hydroxide, LiOH, at Elevated Densities

592.

High Pressure Electrides: A Predictive Chemical and Physical Theory

591.

Solid Argon as a Possible Substrate for Quasi-freestanding Silicene

590.

Hydrostatic High-Pressure Studies to 25 GPa on the Model Superconducting Pnictide La Ru2P2

589.

The Low-Lying Electronic States of Pentacene and Their Roles in Singlet Fission

588.

Frontier Orbital Control of Molecular Conductance and Its Switching

587.

Silicon Monoxide at 1 atm and Elevated Pressures: Crystalline or Amorphous?

586.

One Molecule, Two Atoms, Three Views, Four Bonds?

586.

Evolving Structural Diversity and Metallicity in Compressed Lithium Azide

586.

Theoretical Study of the Ground-state Structures and Properties of Niobium Hydrides under Pressure.

585.

Isotopic Differentiation and Sublattice Melting in Dense Dynamic Ice.

584.

How to Make the σ0π2 Singlet the Ground State of Carbenes

583.

The Unusual and the Expected in the Si/C Phase Diagram

582.

Squaroglitter: A 3,4-connected Carbon Net

581.

Condensed Astatine: Monoatomic and Metallic

580.

The Close Relationship between the Crystal Structures of MO and MSO4 Compounds (M = Group 10, 11 or 12 Metal), and Predicted Structures for AuO and PtSO4

579.

Hypervalent Compounds as Ligands: I3-anion with Transition Metal Pentacarbonyls

578.

Binary compounds of boron and beryllium: A rich structural arena with space for predictions

577.

Iodine (I2) as a Janus-Faced Ligand in Organometallics

576.

Small but Strong Lessons from Chemistry for Nanoscience

575.

Two-Dimensional CdSe Nanosheets and Their Interaction with Stabilizing Ligands

574.

From Wade-Mingos to Zintl-Klemm at 100Gpa: Binary Compounds of Boron and Lithium