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10.1038/nchem.2099 http://scihub22266oqcxt.onion/10.1038/nchem.2099 C4239668!4239668 !25411881     free     free     free Warning: imagejpeg(C:\Inetpub\vhosts\kidney.de\httpdocs\phplern\25411881 .jpg): Failed to open stream: No such file or directory in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 117       Nat+Chem 2014 ; 6 (12 ): 1044-8 Nephropedia Template TP {{tp|p=25411881 |t=2014. Discovering chemistry with an ab initio nanoreactor |pdf=|usr=}}{{25411881 }} gab.com Text Discovering chemistry with an ab initio nanoreactor JO: Nat Chem http://www.kidney.de/pget.php?&tw=1&pmid=25411881 #FOAvip Chemical understanding is driven by the experimental discovery of new compounds and reactivity, and is supported by theory and computation that provide detailed physical insight. Although theoretical and computational studies have generally focused on specific processes or mechanistic hypotheses, recent methodological and computational advances harken the advent of their principal role in discovery. Here we report the development and application of the ab initio nanoreactor--a highly accelerated first-principles molecular dynamics simulation of chemical reactions that discovers new molecules and mechanisms without preordained reaction coordinates or elementary steps. Using the nanoreactor, we show new pathways for glycine synthesis from primitive compounds proposed to exist on the early Earth, which provide new insight into the classic Urey-Miller experiment. These results highlight the emergence of theoretical and computational chemistry as a tool for discovery, in addition to its traditional role of interpreting experimental findings. Twit Text FOAVip Discovering chemistry with an ab initio nanoreactor ????Nat Chem http://www.kidney.de/pget.php?&tw=1&pmid=25411881 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=25411881 #FOAvip English Wikipedia <ref>{{Cite pmid|25411881 }}</ref> Discovering chemistry with an ab initio nanoreactor #MMPMID25411881 Wang LP ; Titov A ; McGibbon R ; Liu F ; Pande VS ; Martínez TJ Nat Chem 2014[Dec]; 6 (12 ): 1044-8 PMID25411881 show ga Chemical understanding is driven by the experimental discovery of new compounds and reactivity, and is supported by theory and computation that provide detailed physical insight. Although theoretical and computational studies have generally focused on specific processes or mechanistic hypotheses, recent methodological and computational advances harken the advent of their principal role in discovery. Here we report the development and application of the ab initio nanoreactor--a highly accelerated first-principles molecular dynamics simulation of chemical reactions that discovers new molecules and mechanisms without preordained reaction coordinates or elementary steps. Using the nanoreactor, we show new pathways for glycine synthesis from primitive compounds proposed to exist on the early Earth, which provide new insight into the classic Urey-Miller experiment. These results highlight the emergence of theoretical and computational chemistry as a tool for discovery, in addition to its traditional role of interpreting experimental findings. |*Molecular Dynamics Simulation [MESH] |Nanoparticles/*chemistry [MESH] |Nanotechnology [MESH]Discovering chemistry with an ab initio nanoreactor (epmc).pdf DeepDyve Pubget Overpricing