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Kernel energy method illustrated with peptides
We describe a kernel energy method (KEM) for applying quantum crystallography to large molecules, with an emphasis on the calculation of the molecular energy of peptides. The computational difficultyExpand
Proposed Mechanism of 1,1-Diamino-Dinitroethylene Decomposition: A Density Functional Theory Study
We have investigated the heretofore unknown unimolecular decomposition pathway of the explosive molecule diaminodinitroethylene (DADNE). With the use of DFT methods, whose accuracy has beenExpand
Quantum crystallography and the use of kernel projector matrices
Quantum crystallography is a developing technique for extracting quantum mechanically valid properties from X-ray diffraction experiments. Quantum mechanics and crystallography are joined through theExpand
Physics and Chemistry of Glasses.
Abstract : The report is a summary of glass research undertaken during a five year period (1967-72) under the sponsorship of the Advanced Research Projects Agency. Research areas which are reviewedExpand
The computation of radial distribution functions for glassy materials. Errata
Corrections are given to equations (5), (6), (8) and (15) in the paper by Konnert & Karle [Acta Cryst. (1973). A29, 702-710].
[Leu5]enkephalin: four cocrystallizing conformers with extended backbones that form an antiparallel β-sheet
[LeuS]enkephalin (Tyr-Gly-Gly-Phe-Leu) grown from N,N-dimethylformamide(DMFA)/water crystallizes with four quite different conformers side-by-side in the asymmetric unit. The four conformers withExpand
Electron diffraction study of oleophobic films on copper, iron and aluminum
The discovery and subsequent study by Zisman et al. (1) of oleophobic films adsorbed from solutions indicated that a variety of long hydrocarbon chains having polar end groups can be adsorbed fromExpand
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