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10.1038/nature21419 http://scihub22266oqcxt.onion/10.1038/nature21419 C5458805!5458805!28329756     free     free     free Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 233.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       Nature 2017 ; 543 (7647): 657-64 Nephropedia Template TP {{tp|p=28329756|t=2017. Functional materials discovery using energy?structure?function maps |pdf=|usr=}}{{28329756}} gab.com Text Functional materials discovery using energy structure function maps JO: Nature http://www.kidney.de/pget.php?&tw=1&pmid=28329756 #FOAvip Molecular crystals cannot be designed like macroscopic objects because they do not assemble according to simple, intuitive rules. Their structure results from the balance of many weak interactions, unlike the strong and predictable bonding patterns found in metal?organic frameworks and covalent organic frameworks. Hence, design strategies that assume a topology or other structural blueprint will often fail. Here, we combine computational crystal structure prediction and property prediction to build energy?structure?function maps describing the possible structures and properties available to a candidate molecule. Using these maps, we identify a highly porous solid with the lowest density reported for a molecular crystal. Both crystal structure and physical properties, such as the methane storage capacity and guest selectivity, are predicted using the molecular diagram as the only input. More generally, energy?structure?function maps could be used to guide the experimental discovery of materials with any target function that can be calculated from predicted crystal structures, such as electronic structure or mechanical properties. Twit Text FOAVip Functional materials discovery using energy structure function maps ????Nature http://www.kidney.de/pget.php?&tw=1&pmid=28329756 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=28329756 #FOAvip English Wikipedia <ref>{{Cite pmid|28329756}}</ref> Functional materials discovery using energy?structure?function maps #MMPMID28329756 Pulido A; Chen L; Kaczorowski T; Holden D; Little MA; Chong SY; Slater BJ; McMahon DP; Bonillo B; Stackhouse CJ; Stephenson A; Kane CM; Clowes R; Hasell T; Cooper AI; Day GM Nature 2017[Mar]; 543 (7647): 657-64 PMID28329756show ga Molecular crystals cannot be designed like macroscopic objects because they do not assemble according to simple, intuitive rules. Their structure results from the balance of many weak interactions, unlike the strong and predictable bonding patterns found in metal?organic frameworks and covalent organic frameworks. Hence, design strategies that assume a topology or other structural blueprint will often fail. Here, we combine computational crystal structure prediction and property prediction to build energy?structure?function maps describing the possible structures and properties available to a candidate molecule. Using these maps, we identify a highly porous solid with the lowest density reported for a molecular crystal. Both crystal structure and physical properties, such as the methane storage capacity and guest selectivity, are predicted using the molecular diagram as the only input. More generally, energy?structure?function maps could be used to guide the experimental discovery of materials with any target function that can be calculated from predicted crystal structures, such as electronic structure or mechanical properties. äFunctional materials discovery using energy?structure?function maps (epmc).pdf DeepDyve Pubget Overpricing