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The Database of Educational Crystallographic Online Resources (DECOR) is the worlds first repository for educational resources for the teaching of crystallography and diffraction. The site, available at decor.cst.temple.edu, permits the sharing and downloading of educational resources such as practice problems, visual aids, animations, and more. The site is currently organized into three basic resource layouts: 1) Resources by Type, where visitors can browse for homework problems, presentations slides, or animations across topics. 2) Resources by Topic, where visitors can look for resources relating to particular subject matter such as the reciprocal lattice, scattering, or symmetry. 3) Links, which sends visitors to other sites that provide convenient resources for crystallographic education. The purpose of the poster is to make attendees aware of this teaching resource, and to present the current state of the site, and plans to upgrade and enhance it in the near future. 

Derivation of partial charges in small and large scale molecular systems is important for modeling of various experimental and theoretical properties like dipole moments, auto-correlation functions, charge disparity, understanding of dispersion, benchmark of classical MD simulations and electrostatic potential energy surface mapping. A correspondence between theoretical calculations (based on single/small number of molecules) is usually established with macroscopic IR/Raman spectra or dipole moment measurements. Such comparisons are indirect and lack a fine mapping of electrostatic potential from theory to experiment. In a new approach developed as the experimental part of this work, partial charges are calculated from crystallographic model refinement. The experimental method exhibits a satisfactory correspondence with partial charges obtained using quantum chemistry calculations. Particularly, gas phase partial charges from CHELPG method and condensed phase Lowdin charges correlate well and validate this experimental method.