K
K. S. Colwell
Publications - 5
Citations - 9185
K. S. Colwell is an academic researcher. The author has contributed to research in topics: Single bond & Bond energy. The author has an hindex of 5, co-authored 5 publications receiving 7931 citations.
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UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
TL;DR: In this article, the Universal force field (UFF) is described, where the force field parameters are estimated using general rules based only on the element, its hybridization, and its connectivity.
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Application of a universal force field to organic molecules
TL;DR: In this paper, the Universal Force Field (UFF) was used to predict the structures of a variety of organic molecules, including unstrained and uncongested hydrocarbons, silanes, alkenes, saturated amines, saturated ethers and phosphines.
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Application of a universal force field to metal complexes
TL;DR: The ability of UF to reproduce the structures of a variety of metal-containing molecules is examined in this paper, where errors on the order of 0.15 A remain for high-valent metal to halogen bond distances.
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Application of a universal force field to main group compounds
TL;DR: The ability of the Universal force field (UFF) to reproduce the structures of a variety of main group molecules was examined in this article, where the magnitude of bond distance errors for main group compounds are somewhat larger than for organic compounds, though X-C bond distances are well reproduced.
Journal ArticleDOI
Application of a Universal Force Field to Organic Molecules
TL;DR: In this article, the Universal Force Field (UFF) was used to predict the structures of a variety of organic molecules, including unstrained and uncongested hydrocarbons, silanes, alkenes, saturated amines, saturated ethers and phosphines.