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SUMMARY:Predictive Multiscale Modelling: Multidisciplinary Challenges for 
 the Future of Computational Chemistry - Dr. Judith B. Rommel (University o
 f Cambridge)
DTSTART:20161104T120000Z
DTEND:20161104T124000Z
UID:TALK68588@talks.cam.ac.uk
CONTACT:Lisa Masters
DESCRIPTION:At the moment we see a rapid development of computers and simu
 lation techniques. In 10 years time many chemists will first model their e
 xperiments computationally before implementing them at the bench to use ex
 isting knowledge and to predict the unknown. Several interdisciplinary cha
 llenges we will have to overcome to bring computational chemical modelling
  closer to predictive molecular engineering and in silico design of new ma
 terials and drugs have been identified in a recent review.(1)\n\nThe prese
 ntation focuses on the following questions:\n\n- What does predictive mean
  in the context of chemical simulations?\n\n- How can the concept of chemi
 cal accuracy be extended to include reliable risk assessments and quality 
 control?\n\n- How can uncertainties be classified in the computational che
 mistry modelling cycle?\n\n- Which role do validation and verification pla
 y?\n\n- What can be learned from other fields?\n\nThe answers to these que
 stions will be explored based on examples from electronic structure and co
 arse grained simulation methods. In future\, the interplay of theoretical 
 and computational chemistry with other scientific disciplines such as math
 ematics\, engineering\, and visualisation science will lead to predictive 
 simulations which enhance developments cycles of molecules\, reduce costs 
 and risks\, and generate new ideas for experiments to design new drugs or 
 materials and maybe one day will allow for the virtual testing and design 
 of a whole airplane.\n\n(1) J. B. Rommel. 'From Prescriptive to Predictive
 : an Interdisciplinary Perspective on the Future of Computational Chemistr
 y'. submitted\, 2016.\n(2) J.B. Rommel\, ’Reliable and Predictive Multi-
 scale and Multi-physics Simulations: from Atoms and Electrons to \nDrugs a
 nd Airplanes’\, to be published 2016\n(3) J.B. Rommel\, ’Density Embed
 ding Methods: Quality Control and Efficiency for Large Metal Clusters’\,
  to be published 2016
LOCATION:Unilever Lecture Theatre\,  Department of Chemistry
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