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List of works by Roald Hoffmann

"Half-bonds" in an unusual coordinated S(4) (2-) rectangle

scientific article published on 01 February 2009

(Barely) Solid Li(NH3)4: The Electronics of an Expanded Metal

scientific article published in 2011

A Claim on the Development of the Frontier Orbital Explanation of Electrocyclic Reactions

scientific article (publication date: 10 December 2004)

A Conversation on VB vs MO Theory: A Never-Ending Rivalry? ⬇️

scientific article published on October 1, 2003

A Molecular Perspective on Lithium-Ammonia Solutions

scientific article (publication date: 9 October 2009)

A Response to the Critical Comments on “One Molecule, Two Atoms, Three Views, Four Bonds?” ⬇️

scientific article published on April 29, 2013

A bonding quandary--or--a demonstration of the fact that scientists are not born with logic

scientific article published on August 2009

A fresh look at dense hydrogen under pressure. I. an introduction to the problem, and an index probing equalization of H-H distances

scientific article published on February 2012

A fresh look at dense hydrogen under pressure. II. Chemical and physical models aiding our understanding of evolving H-H separations

scientific article published on February 2012

A fresh look at dense hydrogen under pressure. III. Two competing effects and the resulting intra-molecular H-H separation in solid hydrogen under pressure

scientific article published on 01 February 2012

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

scientific article published on 01 February 2012

A little bit of lithium does a lot for hydrogen

scientific article

A new quasi-one-dimensional ternary chalcogenide: synthesis, crystal structure, and electronic structure of Nb1+xV1-xS5 (x = 0.18)

scientific article published on 01 April 2003

A pnictogen of peculiar posture

scientific article published on 29 September 2007

A quantum mechanically guided view of Mg44Rh7.

scientific article published in January 2007

A second-order Jahn-Teller distortion in the solid: the phase transition in VSx

Activation of a coordinated olefin toward nucleophilic attack

scientific article published in 1980

Adsorption and reactions of cyclic sulfides on molybdenum(110)

scientific article published in 1990

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

scientific article published on 12 December 2017

Alkyl Isosteres

scientific article published on 26 September 2018

All the Ways To Have Substituted Nanothreads.

scientific article published on 21 December 2017

An Extended Hückel Theory. I. Hydrocarbons

An Iodabenzene Story.

scientific article

Atomic and Ionic Radii of Elements 1-96.

scientific article

AuO: Evolving from Dis- to Comproportionation and Back Again

scientific article published on 21 January 2016

BH3 under Pressure: Leaving the Molecular Diborane Motif ⬇️

scientific article published on 06 December 2011

Bcc and Fcc transition metals and alloys: a central role for the Jahn-Teller effect in explaining their ideal and distorted structures

scientific article published on 01 May 2002

Benzene under High Pressure: a Story of Molecular Crystals Transforming to Saturated Networks, with a Possible Intermediate Metallic Phase ⬇️

scientific article published on May 20, 2011

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

scientific article published on 11 February 2013

Blow-up: making sense of the image in the nanoworld

scientific article published on 01 March 2007

Bond-stretch isomerism and polytopal rearrangements in (CH)5+, (CH)5-, and (CH)4CO

scientific article published in 1972

Bonding in the trihalides (X3−), mixed trihalides (X2Y−) and hydrogen bihalides (X2H−). The connection between hypervalent, electron-rich three-center, donor–acceptor and strong hydrogen bonding ‡

Boron Hydrides: LCAO—MO and Resonance Studies

article

Breaking down barriers: the liaison between sigmatropic shifts, electrocyclic reactions, and three-center cations

scientific article published on 01 January 2003

Building Bridges Between Inorganic and Organic Chemistry(Nobel Lecture)

article

Carbon Nitride Nanothread Crystals Derived from Pyridine.

scientific article published on 23 March 2018

Chains of trans-edge-sharing molybdenum octahedra: metal-metal bonding in extended systems

scholarly article by Timothy Hughbanks & Roald Hoffmann published June 1983 in Journal of the American Chemical Society

Chemical bonding in hydrogen and lithium under pressure

scientific article published in August 2015

Close relation between quantum interference in molecular conductance and diradical existence

scientific article published on 11 January 2016

Coarctate and Möbius: The Helical Orbitals of Allene and Other Cumulenes.

scientific article

Compounds Containing Copper−Sulfur Layers: Electronic Structure, Conductivity, and Stability ⬇️

scientific article published on January 17, 1996

Compressing the most hydrogen-rich inorganic ion.

scientific article published in January 2010

Condensed Astatine: Monatomic and Metallic

scientific article

Connecting the Chemical and Physical Viewpoints of What Determines Structure: From 1-D Chains to γ-Brasses ⬇️

scientific article published on March 24, 2011

Conservation of orbital symmetry

article

Cope rearrangement revisited

scientific article published in 1971

Coping with Fritz Haber's Somber Literary Shadow We are grateful to the reviewers of this paper for their provocative comments

Corrigendum: Atomic and Ionic Radii of Elements 1-96

scientific article published on 03 March 2017

Cover picture: "half-bonds" in an unusual coordinated S4(2-) rectangle (Chem. Asian J. 2/2009)

scientific article published on 01 February 2009

CpM(CO)2(ligand) (Cp = cyclopentadienyl, M = metal) complexes

scientific article published in 1979

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

scientific article published on 02 April 2019

Crystal Orbital Displacement Analysis of Interactions in the Solid State. Application to the Study of Host-Guest Interactions in the Hofmann Clathrates

scientific article published in 1994

Deformations in mixed-valence copper(I)-copper(II) polymers

Dicyclobuta[de,ij]naphthalene and dicyclopenta[cd,gh]pentalene: a theoretical study

scientific article published in November 2004

Dioxygen Binding to Dinuclear Iron Centers on Methane Monooxygenase Models ⬇️

scientific article published on April 24, 1996

Dioxygen: What Makes This Triplet Diradical Kinetically Persistent?

scientific article published on 14 June 2017

Distinguishing Bonds

scientific article published on 09 March 2016

Do Diradicals Behave Like Radicals?

scientific article published on 08 October 2019

Dobereiner's Lighter

scientific article (publication date: 1998)

Double-diamond NaAl via pressure: understanding structure through Jones zone activation

scientific article published on 01 March 2010

Eight-coordinate fluoride in a silicate double-four-ring

scientific article published on 17 January 2017

Eight-coordination

article

Electron-Deficient Bonding in ⧫ Rhomboid Rings

scientific article (publication date: October 2004)

Electron-rich three-center bonding: role of s,p interactions across the p-block

scientific article published on 01 May 2002

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

scientific article published on 17 December 2018

Electronic Structure of [Ta5(NH)4Cl17]6-: A Cluster with a Distorted Square Pyramidal Ta5 Core ⬇️

scientific article published on March 13, 1996

Electronic origin of the thermochromic effect in 2,2',5,5'-tetramethylbistibole

scientific article published in 1982

Electronic properties of the silver-silver chloride cluster interface

scientific article published on 01 April 2002

Element lines: bonding in the ternary gold polyphosphides, Au(2)MP(2) with M = Pb, Tl, or Hg

scientific article published on 01 February 2009

Emergent reduction of electronic state dimensionality in dense ordered Li-Be alloys

scientific article

Ethylidyne on the rhodium(100) surface: a theoretical investigation

scholarly article by Birgit Schioett et al published April 1990 in Langmuir

Evidence from Fermi surface analysis for the low-temperature structure of lithium

scientific article published on 10 May 2017

Exohedral multiple bonding in polyhedra. 2. Skeletal distortions in ring-stacked boranes

scientific article published on 01 January 2004

Expanding the Frontiers of Higher-Order Cycloadditions

scientific article published on 02 December 2019

Exploring group 14 structures: 1D to 2D to 3D

scientific article published on 01 June 2010

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

scientific article published on 21 September 2015

Extended Hückel Theory. IV. Carbonium Ions

Extended barbaralanes: sigmatropic shiftamers or sigma-polyacenes?

scientific article published on 01 April 2004

Ferrocene: Ironclad History or Rashomon Tale?

scholarly article by Pierre Laszlo & Roald Hoffmann published 3 January 2000 in Angewandte Chemie

Fickle hexadienes. Manipulating the relative energies of chairlike and boatlike transition structures for the cope rearrangement

scientific article published on 01 March 2002

For the 60th Birthday of Eiichi Nakamura ⬇️

scientific article published on January 14, 2011

Formation of maleic anhydride on a vanadyl pyrophosphate surface: a theoretical study of the mechanism

Freezing in resonance structures for better packing: XeF2 becomes (XeF+)(F-) at large compression

scientific article

From Wade–Mingos to Zintl–Klemm at 100 GPa: Binary Compounds of Boron and Lithium

scholarly article by Andreas Hermann et al published 2 November 2012 in Journal of the American Chemical Society

From Widely Accepted Concepts in Coordination Chemistry to Inverted Ligand Fields

scientific article

Frontier orbital control of molecular conductance and its switching

scientific article published on 12 March 2014

Germanium-germanium bonding in the high-pressure modification of lithium germanide - a near-Zintl phase

scholarly article by Paul Sherwood & Roald Hoffmann published April 1990 in Journal of the American Chemical Society

Graphane nanotubes

scientific article published on 06 July 2012

Graphane sheets and crystals under pressure

scientific article

Group 12 dihalides: structural predilections from gases to solids

scientific article

HOW MIGHT CHEMISTS THINK?

scientific article published in 2009

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

scientific article published on 17 February 2016

Helicoid shiftamers

scientific article published on 01 June 2002

High Hydrides of Scandium under Pressure: Potential Superconductors

scholarly article by Xiaoqiu Ye et al published 5 February 2018 in Journal of Physical Chemistry C

High Pressure Stabilization and Emergent Forms ofPbH4 ⬇️

scientific article published on July 11, 2011

High pressure electrides: a predictive chemical and physical theory

scientific article published on 05 April 2014

High pressure ices

scientific article published on 29 December 2011

High-pressure electrides: the chemical nature of interstitial quasiatoms

scientific article

Homo Citans and Carbon Allotropes: For an Ethics of Citation

scientific article

How to make the σ0π2 singlet the ground state of carbenes

scientific article published on 5 September 2013

Hypervalent Compounds as Ligands: I3-Anion Adducts with Transition Metal Pentacarbonyls ⬇️

scientific article published on May 31, 2013

Hypothetical C60 Metal-Cluster Fullerides and General Aspects of Tetrahedral Cluster Bonding ⬇️

scientific article published on July 17, 1996

Inorganic rings, intact and cleaved, between two metal fragments

article published in 1989

Interpenetrating polar and nonpolar sublattices in intermetallics: the NaCd(2) structure

scientific article published in January 2007

Intramolecular Isomerization and Transformations in Carboranes and Substituted Polyhedral Molecules

article

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

scientific article published on February 12, 2013

Ionic N–B–N- and B–N–B-Substituted Benzene Analogues: A Theoretical Analysis ⬇️

scientific article published on July 13, 2012

Jailbreaking Benzene Dimers ⬇️

scientific article published on 07 May 2012

Just a Little Bit Unnatural

Kenichi Fukui (1918-98)

scientific article published in Nature

Large-scale soft colloidal template synthesis of 1.4 nm thick CdSe nanosheets

scientific article published in January 2009

Learning from molecules in distress

scientific article

Li-Filled, B-Substituted Carbon Clathrates

scientific article published on 25 September 2015

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

scientific article published on 09 November 2015

Lithium Amide (LiNH2) Under Pressure ⬇️

scientific article published on 02 October 2012

Lithium hydroxide, LiOH, at elevated densities

scientific article published on 01 July 2014

Magic electron counts and bonding in tubular boranes

scientific article published on 01 July 2003

Main group element nets to a T

scientific article published on 01 April 2004

Making sense of boron-rich binary Be-B phases

scientific article published on 08 August 2012

Mechanochemical Synthesis of Carbon Nanothread Single Crystals

scientific article

Metal-metal interactions, a pairing distortion, and S-lined channels in the M2Ta9S6 structure

Metalla-cope rearrangements: bridging organic and inorganic chemistry

scientific article published in August 2010

Mirrors of Bonding in Metal Halide Perovskites

scientific article published on 01 October 2018

Molecular CsF5 and CsF2+.

scientific article published on 3 June 2015

Molecular CsF5and CsF2+

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

scientific article published on June 11, 2012

Natural/Unnatural

Not a Library I am grateful to Albert Eschenmoser, Sylvie Coyaud, and Henning Hopf for their comments

Old Gas, New Gas

On coupling carbenes and carbynes

scientific article published in 1982

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

scientific article published on 30 January 2013

Origin of the Metal-to-Insulator Transition in H(0.33)MoO(3).

scientific article

Oxygen interstitials in superconducting La2CuO4: their valence state and role

scientific article published on 01 January 2006

Planar and pyramidal tetracoordinate carbon in organoboron compounds

scientific article published in August 2005

Planar tetracoordinate carbon in extended systems

scientific article published on 01 November 2004

Playing the quantum chemical slot machine: an exploration of ABX(2) compounds

scientific article published in January 2010

Political chemistry: make a strong bond. Roald Hoffmann interviewed by Alison Abbott

scientific article published in March 2006

Poly[n]prismanes: a family of stable cage structures with half-planar carbon centers

scientific article published on 01 October 2003

Polyhedral borane analogues of the benzynes and beyond: bonding in variously charged B12H10 isomers

scientific article published on 20 March 2012

Polyhedral boranes with exo multiple bonds: three-dimensional inorganic analogues of quinones

scientific article published on 01 August 2003

Potential high-Tc superconducting lanthanum and yttrium hydrides at high pressure

scientific article published on 19 June 2017

Predicting molecules--more realism, please!

scientific article published on 01 January 2008

Prospecting for a 5-center 4-electron (C- - -H- - -C- - -H- - -C)+ bonding array

scientific article published in April 2003

Protean

scientific article published on 01 March 2001

Quantum Interference, Graphs, Walks, and Polynomials

scientific article published on 9 April 2018

Quantum interference in polyenes

scientific article published in December 2014

Quasimolecules in Compressed Lithium

scientific article published on 21 December 2016

Reactions speak louder than words

scientific article published in Nature

Real and Hypothetical Intermediate-Valence Ag(II)/Ag(III) and Ag(II)/Ag(I) Fluoride Systems as Potential Superconductors

scientific article published on 01 August 2001

Reconstructing a solid-solid phase transformation pathway in CdSe nanosheets with associated soft ligands ⬇️

scientific article published on September 20, 2010

Reply to Martinez-Canales et al.: The structure(s) of lithium at low temperatures

scientific article published on 10 October 2017

Review of “Stereochemistry Workbook, 191 Problems and Solutions” by K.-H. Hellwich and C. D. Siebert.

scientific article published on 5 August 2009

S4(2-) rings, disulfides, and sulfides in transition-metal complexes: the subtle interplay of oxidation and structure.

scientific article

Science in culture

Science in culture

Seeking small molecules for singlet fission: a heteroatom substitution strategy

scientific article published on 29 August 2014

Segregation into layers: a general problem for structural instability under pressure, exemplified by SnH4

scientific article published on 01 October 2010

Sekundäre Bindungen zwischen Halogenen und Chalkogenen oder Pnicogenen

Selection Rules for Concerted Cycloaddition Reactions

scientific article (publication date: May 1965)

Semiconductive K2MSbS3(SH) (M = Zn, Cd) Featuring One-Dimensional ∞1[M2Sb2S6(SH2)]4- Chains

scientific article published on 15 September 2016

Sequential Substitution Reactions on B10H10−2and B12H12−2

article

Sigmatropic shiftamers: fluxionality in broken ladderane polymers

scientific article published on 01 March 2002

Silicon Boron Nitrides: Hypothetical Polymorphs of Si3 B3 N7

scientific article published on 01 October 1998

Silicon monoxide at 1 atm and elevated pressures: crystalline or amorphous?

scientific article published on 24 February 2014

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

scientific article published on 01 November 2019

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

scientific article published on 01 November 2019

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

scientific article published on 01 November 2019

Small but Strong Lessons from Chemistry for Nanoscience ⬇️

scientific article published on 03 December 2012

Snakes and ladders. The sigmatropic shiftamer concept

scientific article published on July 2006

Solid memory: structural preferences in group 2 dihalide monomers, dimers, and solids

scientific article published on 01 August 2006

Solids and Surfaces: A Chemist's View of Bonding in Extended Structures

Some geometrical and electronic features of the intermediate stages of olefin metathesis

scientific article published in 1981

Square nets of main-group elements in solid-state materials

scientific article published in 1987

Squaroglitter: A 3,4-Connected Carbon Net.

scientific article published on 26 July 2013

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

scientific article published on 18 June 2019

Squeezing C-C bonds

scientific article

Stabilizing H3−: Or Are We Stabilizing a Proton? ⬇️

scientific article published on April 19, 2012

Stabilizing a different cyclooctatetraene stereoisomer

scientific article

Stereochemistry of Electrocyclic Reactions

scientific article (publication date: 1965)

Strong electronic consequences of intercalation in cuprate superconductors: the case of a trigonal planar AuI(3) complex stabilized in the Bi(2)Sr(2)CaCu(2)O(y) lattice

scientific article published on 01 May 2002

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

scientific article published on 12 October 2016

Structure and bonding in boron carbide: The invincibility of imperfections

scholarly article by Musiri M. Balakrishnarajan et al published 2007 in New Journal of Chemistry

Structures and potential superconductivity in at high pressure: en route to "metallic hydrogen"

scientific article published on 11 January 2006

Superdense carbon, C8: supercubane or analog of .gamma.-silicon?

scientific article published in 1989

Synthesis and Solid State Chemistry of CH3BiI2: A Structure with an Extended One-Dimensional Organometallic Framework

scientific article published in 1997

Teach to Search: ACS 1996 Pimentel Award

Teaching and learning strategies that work

scientific article

Tension in Chemistry and Its Contents

scientific article

Ternary Gold Hydrides: Routes to Stable and Potentially Superconducting Compounds

scientific article

The Chemical Imagination at Work inVery Tight Places

scholarly article by Wojciech Grochala et al published 11 May 2007 in Angewandte Chemie International Edition

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

article published in 2013

The Conservation of Orbital Symmetry

The Dimerization of H2NO.

scientific article published on 4 February 2016

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

scientific article

The Four-Connected Net in the CeCu2Structure and Its Ternary Derivatives. Its Electronic and Structural Properties

scientific article published on 01 November 1996

The Nowotny Chimney Ladder Phases: Following thecpseudoClue toward an Explanation of the 14 Electron Rule

scientific article published on 01 October 2004

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

scientific article published on 01 October 2004

The Story of O

scientific article (publication date: 2004)

The contributions of through-bond interactions to the singlet-triplet energy difference in 1,3-dehydrobenzene

scientific article published in September 2009

The low-lying electronic states of pentacene and their roles in singlet fission

scientific article published on 03 April 2014

The many ways to have a quintuple bond

scientific article

The richness of structures available to CpMS4MCp complexes

The unusual and the expected in the Si/C phase diagram

scientific article published on 24 July 2013

The xenon-chlorine conundrum: van der Waals complex or linear molecule?

scholarly article by Davide M. Proserpio et al published September 1991 in Journal of the American Chemical Society

Theoretical Approach to Ionic Conductivity in PhosphorusOxynitride Compounds

Theoretical indications of singular structural and electronic features of Laves-phase CaLi2 under pressure

scientific article published on 11 June 2007

Theoretical study of the ground-state structures and properties of niobium hydrides under pressure

scholarly article by Guoying Gao et al published 12 November 2013 in Physical Review B

Theory of Polyhedral Molecules. I. Physical Factorizations of the Secular Equation

article

Theory of Polyhedral Molecules. III. Population Analyses and Reactivities for the Carboranes

article

Tin sulfide, tellurium iodide ((Te2)2I2), and related compounds: symmetry-controlled deformations in solid-state materials

scholarly article by Wolfgang Tremel & Roald Hoffmann published January 1987 in Inorganic Chemistry

Toward an Experimental Quantum Chemistry: Exploring a New Energy Partitioning ⬇️

scientific article published on 10 August 2015

Towards superconductivity in hydrides: computational studies of two hypothetical ternary compounds, Yb(II)BeH4 and Cs3Yb(III)H6

scientific article published on 08 March 2007

Transition metal complexes of cyclic and open ozone and thiozone

scientific article

Transition-metal complexed olefins: how their reactivity toward a nucleophile relates to their electronic structure

scientific article published in 1981

Tri-tert-butylsilyl)imido complexes of titanium: benzene carbon-hydrogen activation and structure of [(tert-Bu3SiNH)Ti]2(.mu.-NSi-tert-Bu3)2

scholarly article by Christopher C. Cummins et al published April 1991 in Journal of the American Chemical Society

Truth on the outside

scientific article published in Nature

Tuning of metal-metal bonding by counterion size in hypothetical AeTiO(2) compounds

scientific article published in October 2009

Tuning spin-states of carbynes and silylynes: a long jump with one leg.

scientific article

Tuning the Bergman cyclization by introduction of metal fragments at various positions of the enediyne. Metalla-Bergman cyclizations

scientific article published on 21 March 2007

Tuning the Ground State Symmetry of Acetylenyl Radicals

scientific article published on 11 August 2015

Turkey must end violent response to protests

scientific article

Two‐Dimensional CdSe Nanosheets and their Interaction with Stabilizing Ligands ⬇️

scientific article published on October 11, 2012

Unusual geometries and questions of oxidation state in potential Sn(III) chemistry

scientific article published on 01 December 2003

Valence Bond Theory Reveals Hidden Delocalized Diradical Character of Polyenes

scientific article published on 13 June 2017

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

scientific article published on 18 June 2020

Vibronic coupling in molecules and in solids

scientific article published in January 2003

WH(n) under pressure

scientific article published on 15 March 2012

What, another Nobel Prize in chemistry to a nonchemist?

scientific article

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

scientific article published on 4 August 2022

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