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10.1002/anie.202004239 http://scihub22266oqcxt.onion/10.1002/anie.202004239 32343883!7267649!32343883     free     free     free Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       Angew+Chem+Int+Ed+Engl 2020 ; 59 (36): 15665-15673 Nephropedia Template TP {{tp|p=32343883|t=2020. Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems |pdf=|usr=}}{{32343883}} gab.com Text Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems JO: Angew Chem Int Ed Engl http://www.kidney.de/pget.php?&tw=1&pmid=32343883 #FOAvip Modern chemistry seems to be unlimited in molecular size and elemental composition. Metal-organic frameworks or biological macromolecules involve complex architectures and a large variety of elements. Yet, a general and broadly applicable theoretical method to describe the structures and interactions of molecules beyond the 1000-atom size regime semi-quantitatively is not self-evident. For this purpose, a generic force field named GFN-FF is presented, which is completely newly developed to enable fast structure optimizations and molecular-dynamics simulations for basically any chemical structure consisting of elements up to radon. The freely available computer program requires only starting coordinates and elemental composition as input from which, fully automatically, all potential-energy terms are constructed. GFN-FF outperforms other force fields in terms of generality and accuracy, approaching the performance of much more elaborate quantum-mechanical methods in many cases. Twit Text FOAVip Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems ????Angew Chem Int Ed Engl http://www.kidney.de/pget.php?&tw=1&pmid=32343883 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=32343883 #FOAvip English Wikipedia <ref>{{Cite pmid|32343883}}</ref> Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems #MMPMID32343883 Spicher S; Grimme S Angew Chem Int Ed Engl 2020[Sep]; 59 (36): 15665-15673 PMID32343883show ga Modern chemistry seems to be unlimited in molecular size and elemental composition. Metal-organic frameworks or biological macromolecules involve complex architectures and a large variety of elements. Yet, a general and broadly applicable theoretical method to describe the structures and interactions of molecules beyond the 1000-atom size regime semi-quantitatively is not self-evident. For this purpose, a generic force field named GFN-FF is presented, which is completely newly developed to enable fast structure optimizations and molecular-dynamics simulations for basically any chemical structure consisting of elements up to radon. The freely available computer program requires only starting coordinates and elemental composition as input from which, fully automatically, all potential-energy terms are constructed. GFN-FF outperforms other force fields in terms of generality and accuracy, approaching the performance of much more elaborate quantum-mechanical methods in many cases. äRobust Atomistic Modeling of Materials, Organometallic, and Biochemica(epmc).pdf DeepDyve Pubget Overpricing