Determination, prediction, and understanding of structures, using the energy landscapes of chemical systems - Part I
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J.C. Schön
Abstract
In the past decade, new theoretical approaches have been developed to determine, predict and understand the struc-ture of chemical compounds. The central element of these methods has been the investigation of the energy landscape of chemical systems. Applications range from extended crystalline and amorphous compounds over clusters and molecular crystals to proteins. In this review, we are going to give an introduction to energy landscapes and methods for their investigation, together with a number of examples. These include structure prediction of extended and mo-lecular crystals, structure prediction and folding of proteins, structure analysis of zeolites, and structure determination of crystals from powder diffraction data.
© 2001 Oldenbourg Wissenschaftsverlag GmbH
Artikel in diesem Heft
- Single-crystal neutron diffraction of urea-phosphoric acid: evidence for H-atom migration in a short hydrogen bond between 150 K and 350 K
- Determination, prediction, and understanding of structures, using the energy landscapes of chemical systems - Part I
- Hydrogen bond network of the layered phosphates γ-Zr(H2PO4)(PO4)⋅2H2O and γ-Hf(H2PO4)(PO4)⋅2H2O determined by neutron powder diffraction
- Structural phase transition of GdGa2 at high pressure
- Absorption spectra of calcium tartaric and cadmium oxalate crystals, grown in gel and doped by chromium, cobalt and nickel
- Elastic and thermoelastic properties of selected organic crystals: acenaphthene, trans-azobenzene, benzophenone, tolane, trans-stilbene, dibenzyl, diphenyl sulfone, 2,2´-biphenol, urea, melamine, hexogen, succinimide, pentaerythritol, urotropine, malonic acid, dimethyl malonic acid, maleic acid, hippuric acid, aluminium acetylacetonate, iron acetylacetonate, and tetraphenyl silicon
- Structure and ferroelasticity of tetramethylammonium-hexafluoroosmate(IV), (TMA)2[OsF6]
Artikel in diesem Heft
- Single-crystal neutron diffraction of urea-phosphoric acid: evidence for H-atom migration in a short hydrogen bond between 150 K and 350 K
- Determination, prediction, and understanding of structures, using the energy landscapes of chemical systems - Part I
- Hydrogen bond network of the layered phosphates γ-Zr(H2PO4)(PO4)⋅2H2O and γ-Hf(H2PO4)(PO4)⋅2H2O determined by neutron powder diffraction
- Structural phase transition of GdGa2 at high pressure
- Absorption spectra of calcium tartaric and cadmium oxalate crystals, grown in gel and doped by chromium, cobalt and nickel
- Elastic and thermoelastic properties of selected organic crystals: acenaphthene, trans-azobenzene, benzophenone, tolane, trans-stilbene, dibenzyl, diphenyl sulfone, 2,2´-biphenol, urea, melamine, hexogen, succinimide, pentaerythritol, urotropine, malonic acid, dimethyl malonic acid, maleic acid, hippuric acid, aluminium acetylacetonate, iron acetylacetonate, and tetraphenyl silicon
- Structure and ferroelasticity of tetramethylammonium-hexafluoroosmate(IV), (TMA)2[OsF6]
