Dear colleagues, I still have many available slots for meetings with Ed: Tuesday 9-12:30, and much of Monday. It would be great if more people could meet with him since he's come all the way from England to speak with us. Please let me know if you are interested. Best wishes, Martin On Apr 23, 2013, at 1:54 PM, Martin Blood-Forsythe < mbloodforsythe(a)physics.harvard.edu&gt; wrote: Dear colleagues, Bellow is Dr. Ed Pyzer-Knapp's abstract for his talk next Tuesday 2-3pm in the Division room. Please be in touch with me if you would like to set up a meeting with Ed or join us for lunch. So far Joey is the only person signed up for lunch. Best wishes, -Martin Dr. Ed Pyzer-Knapp's Abstract: "Most molecules crystallise in a way that most efficiently fills space, minimising the empty ('void') space into which guests can be adsorbed. There has been, however, significant recent interest in the synthesis of cage and macrocyclic organic molecules that enclose free space. Whilst these are usually found with molecules of the solvent of crystallisation included in their structure, it is often possible to remove the solvent molecules, yielding microporous materials with potential applications in gas storage or separation, as well as catalysis. At the current time, it is more frequent for compounds such as these to be discovered by serendipity than to be purposefully engineered, and so the use of computational input to guide and streamline the design process is very desirable. I have applied methods for the prediction of organic crystal structures, developed within the group, to this problem. I will discuss the theory behind each stage of the prediction process, before presenting the results of a prediction on a family of tetrahedral imine cages which show promise as porous molecular crystals. I will then discuss challenges that must be addressed in developing computational methods that will guide future development of nanoporous materials, and how we are currently trying to overcome them." _____________________________________________ Aspuru-list mailing list Aspuru-list(a)lists.fas.harvard.edu https://lists.fas.harvard.edu/mailman/listinfo/aspuru-list _____________________________________________ Aspuru-list mailing list Aspuru-list(a)lists.fas.harvard.edu https://lists.fas.harvard.edu/mailman/listinfo/aspuru-list

Dr. Ed Pyzer-Knapp's Abstract: "Most molecules crystallise in a way that most efficiently fills space, minimising the empty ('void') space into which guests can be adsorbed. There has been, however, significant recent interest in the synthesis of cage and macrocyclic organic molecules that enclose free space. Whilst these are usually found with molecules of the solvent of crystallisation included in their structure, it is often possible to remove the solvent molecules, yielding microporous materials with potential applications in gas storage or separation, as well as catalysis. At the current time, it is more frequent for compounds such as these to be discovered by serendipity than to be purposefully engineered, and so the use of computational input to guide and streamline the design process is very desirable. I have applied methods for the prediction of organic crystal structures, developed within the group, to this problem. I will discuss the theory behind each stage of the prediction process, before presenting the results of a prediction on a family of tetrahedral imine cages which show promise as porous molecular crystals. I will then discuss challenges that must be addressed in developing computational methods that will guide future development of nanoporous materials, and how we are currently trying to overcome them." > On Apr 28, 2013, at 9:13 PM, Alan Aspuru-Guzik &lt;alan(a)aspuru.com&gt; wrote: > > Dear group members, > It is very important to meet with postdoctoral candidates and visitors. I have noticed a recent reticence to do so in comparison to previous times in the group. Given the fact that we are larger(!!) there should not be any problem filling these schedules. Please contact Martin ASAP and sign up for meetings, especially if you have overlap with CEP or CDI2, Excitonics, etc. > > Best, > Alan > > Alán Aspuru-Guzik | Professor of Chemistry and Chemical Biology > Harvard University | 12 Oxford Street, Room M113 | Cambridge, MA 02138 > (617)-384-8188 | http://aspuru.chem.harvard.edu | http://about.me/aspuru