• Publications
  • Influence
The Conservation of Orbital Symmetry
Chemistry remains an experimental science. The theory of chemical bonding leaves much to be desired. Yet, the past 20 years have been marked by a fruitful symbiosis of organic chemistry and molecularExpand
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Potential high-Tc superconducting lanthanum and yttrium hydrides at high pressure
Significance Theoretical predictions and subsequent experimental observations of high-temperature superconductivity in dense hydrogen-rich compounds have reinvigorated the field of superconductivity.Expand
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An Extended Hückel Theory. I. Hydrocarbons
The Huckel theory, with an extended basis set consisting of 2s and 2p carbon and 1s hydrogen orbitals, with inclusion of overlap and all interactions, yields a good qualitative solution of mostExpand
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Atomic and Ionic Radii of Elements 1-96.
Atomic and cationic radii have been calculated for the first 96 elements, together with selected anionic radii. The metric adopted is the average distance from the nucleus where the electron densityExpand
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A Chemical and Theoretical Way to Look at Bonding on Surfaces.
Abstract : An account is given of a theoretical approach to surface structure and reactivity that is within the framework of solid state theory, yet strives for chemical ways of interpretation. OneExpand
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A little bit of lithium does a lot for hydrogen
From detailed assessments of electronic structure, we find that a combination of significantly quantal elements, six of seven atoms being hydrogen, becomes a stable metal at a pressure approximatelyExpand
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What might philosophy of science look like if chemists built it?
  • R. Hoffmann
  • Philosophy, Computer Science
  • Synthese
  • 26 February 2007
Had more philosophers of science come from chemistry, their thinking would have been different. Expand
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Benzene under high pressure: a story of molecular crystals transforming to saturated networks, with a possible intermediate metallic phase.
In a theoretical study, benzene is compressed up to 300 GPa. The transformations found between molecular phases generally match the experimental findings in the moderate pressure regime (<20 GPa):Expand
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Oxygen K near-edge fine structure: An electron-energy-loss investigation with comparisons to new theory for selected 3 d Transition-metal oxides
Excitations of the oxygen 1s subshell in selected 3d transition-metal oxides have been studied by inelastic scattering of 75-keU electrons. Striking variations in the near-edge fine structure areExpand
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