τέχνη

Technologies for teaching, learning and research

Spartan

Availability: Labs  |  Download Comparable: ChemDraw Spartan is a molecular modeling and computational chemistry application from Wavefunction. It contains code for molecular mechanics, semi-empirical methods, ab initio models, density functional models, post-Hartree–Fock models, and thermochemical recipes including G3(MP2) and T1. Primary functions are to supply information about structures, relative stabilities and other properties of isolated molecules. Molecular … Read more

Cambridge Structural Database System

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The Cambridge Structural Database (CSD) is both a repository and a validated and curated resource for the three-dimensional structural data of molecules generally containing at least carbon and hydrogen, comprising a wide range of organic, metal-organic and organometallic molecules. The specific entries are complementary to the other crystallographic databases such as the PDB, ICSD and PDF. The data, typically obtained by X-ray crystallography and less frequently by neutron diffraction, and submitted by crystallographers and chemists from around the world, are freely accessible (as deposited by authors) on the Internet via the CSD’s parent organization’s website (CCDC,Repository). The CSD is overseen by the not-for-profit incorporated company called the Cambridge Crystallographic Data Centre, CCDC.

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ChemDraw

Availability: Labs | Faculty/Staff | Download Comparable:   ChemDraw is a chemistry software tool that helps chemists create scientifically intelligent drawings for databases and publications. A free trial download and purchasable download is available for Windows and Mac devices.  Some features of ChemDraw include: Chemical structure to name conversion Chemical name to structure conversion NMR … Read more