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Data from: A polymer dataset for accelerated property prediction and design
Emerging computation- and data-driven approaches are particularly useful for rationally designing materials with targeted properties. Generally, these approaches rely on identifying structure-property
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Gaussian Job Archive for C16H10N2O2
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
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Carbo-Cages: A Computational Study
Inspired by their geometrical perfection, intrinsic beauty, and particular properties of polyhedranes, a series of carbo-cages is proposed in silico via density functional theory computations. The ins
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Force field parameters for METHYL-BACTERIOCHLOROPHYLL-A (bcl) and METHYL BACTERIOPHEOPHYTIN-A (bph) [Ceccarelli et al., J Comp Chem, 2002, pp 2002, 24, pp 129-142]
The file is a gzipped tar archive containing the directory bcl-bph, containing the files: * README: This file. --------------------Force field parameters--------------------------------- * cromo.tpg:
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Gaussian Job Archive for C6H3MnO5
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
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