aspuru-list February 2017

aspuru-list@lists.fas.harvard.edu

20 participants
56 discussions

[Aspuru-Guzik Group List] Seminar by Leanne D. Chen tomorrow (Feb 6th), 11am, Division Room

by Prineha Narang

Hi Folks, Tomorrow we are excited to host Leanne Chen from Stanford who will share her work in a seminar titled: Electrochemical Energy Transformation Processes - An Atomistic Perspective. I hope you can make it! Detailed abstract attached. Leanne is also meeting with some of you during the day and if inspired by the abstract you wish to meet with her one on one, do let me know. Happy Super Bowl Sunday! Best, Pri

7 years, 2 months

[Aspuru-Guzik Group List] [qip] group meeting today

by Aram Harrow

Dear quanta, A reminder that at 11am we will have a group meeting in 6-310. If you went to QIP (or any other conference) think about which talk you saw that you'd like to tell the group about. aram _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

7 years, 2 months

[Aspuru-Guzik Group List] Meeting slots for Dr. Christoph J. Brabec next Thursday (9/2) and Friday (10/2)

by Benjamin Sanchez Lengeling

Hi group, Next Thursday (9/2) and Friday (10/2) we will have Dr. Christoph J. Brabec visiting the group. His work covers many, many aspects of PV's: theoretical (Sharber Model), experimental (Perovskites, organic pvs, etc.) and upscaling and commercialization of PVs (robotics, mass production). So many intersections with the group. There are meetings slots & possibly lunch/dinner slots. Let me know if you would like to meet him! *About Dr. Brabec:* Dr. Brabec is a researcher in photovoltaics and and printable semiconductors (organic, inorganic, hybrid). He is also chair “Materials for Electronics and Energy Technology (i-MEET)” at the the materials science department of the Friedrich Alexander University Erlangen-Nürnberg (FAU), scientific director of the Erlangen division of the Bavarian research institute for renewable energy and board member of the Energy Campus Nürnberg. Hope all is well, Ben

7 years, 2 months

[Aspuru-Guzik Group List] Group meeting, Thu Feb 02, 2:30 PM, Div Room

by Ian Kivlichan

Hi all, Tomorrow Danny will talk at group meeting, at 2:30 PM this week rather than the usual 3:30. See below for his title and abstract. All the best, Ian ----------------- Title: Screening of Flow Battery Electrolytes—Successes and Current Challenges Abstract: Redox flow batteries (RFBs) are potentially a solution for the intermittency problem that accompanies solar and wind energy. Until recently, most flow battery research focused on vanadium flow batteries. Unfortunately, vanadium is both too expensive and too rare to be a global solution. The discovery of new electrolytes that are inexpensive, stable, and soluble is critical to further development of this technology. I will discuss the new RFB electrolytes that resulted from the collaboration between the Aziz, Gordon, and Aspuru-Guzik groups. We assisted in discovery of electrolytes for use in acidic and basic pH RFBs with a high-throughput virtual screening approach. For these pH ranges, the screening has mostly focused on quinone derivatives. In general, there are more stable candidates for the low reduction potential electrolyte (the negolyte) than for the high potential electrolyte (the posolyte). Theory has helped determine the sources of these instabilities in quinones and has identified candidates that are less susceptible to decomposition. More recently, the screening effort has moved towards identifying electrolytes for neutral pH RFBs. In this regime, the most promising negolyte candidates are functionalized bipyridines and the most promising posolyte candidates are metal coordination compounds, particularly ferrocene derivatives. Screening of the former is a relatively straightforward effort, building from the quinone methodology. In contrast, metal coordination complexes present additional challenges due to their new types of bonding and electronic structure. Finally, I will discuss some other ways that theory has assisted the experimentalists in this collaboration.

7 years, 2 months

[Aspuru-Guzik Group List] Summer School

by Alan Aspuru-Guzik

For those students doing chemistry (as opposed to more QI-related topics) this is a good opportunity. If interested in attending, let me know via Slack. I may be able to send 1-2 of you. Alan Alán Aspuru-Guzik | Professor of Chemistry and Chemical Biology Harvard University | 12 Oxford Street, Room M138 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu | http://about.me/aspuru

7 years, 2 months

[Aspuru-Guzik Group List] Prof. Tuckerman Harvard Visit

by Jennifer Wei

Hi Everyone, Please see below for information from Victor about Prof. Mark Tuckerman's visit to Harvard on Thursday, Feb. 2. TL;DR: - Prof. Tuckerman's theochem seminar will be 4:15p - 6:15p tomorrow at MIT 4-237 (new room) - Prof. Tuckerman is available to talk to Aspuru-Guzik group members on Thurs. Feb. 2nd from 11:30 - 12:15p in the Division room (please come!) Best, Jennifer —— Hello, Prof. Mark Tuckerman of NYU is visiting Harvard University on Thursday Feb 2. I have arranged a time for a meeting between the Aspuru-Guzik group and Prof. Tuckerman between 11:30 and 12:15 in the Division room. I will make a lunch reservation for ~12:30, so there is some margin there after 12:15. Thus far, from the Aspuru-Guzik group, I have Nicolas and Jhonathan confirmed for lunch and Jennifer for dinner. Additionally, Prof. Tuckerman will be giving a seminar Wednesday 4 PM at MIT in 4-237. I’ve attached the full schedule for your information. Best, Victor <2017-01-23__theochem_tuckerman_thu_feb2_schedule.docx> *ABSTRACT: Exploration and learning of free energy landscapes of molecular crystals and oligopeptides* *Prof. Mark E. Tuckerman, New York University* Theory, computation, and high-performance computers are playing an increasingly important role in helping us understand, design, and characterize a wide range of functional materials, chemical processes, and biomolecular/biomimetic structures. The synergy of computation and experiment is fueling a powerful approach to address some of the most challenging scientific problems. In this talk, I will describe the efforts we are making in my group to develop new computational methodologies that address specific challenges in free energy exploration and generation. In particular, I will describe our recent development of enhanced free energy based methodologies for predicting structure and polymorphism in molecular crystals and for determining conformational equilibria of oligopeptides. The strategies we are pursuing include heterogeneous multiscale modeling techniques, which allow “landmark” locations (minima and saddles) on a high-dimensional free energy surface to be mapped out, and temperature-accelerated methods, which allow relative free energies of the landmarks to be generated efficiently and reliably. I will then discuss new schemes for using machine learning techniques to represent and perform computations using multidimensional free energy surfaces and navigate chemical compound space in an effort to discover new compounds.

7 years, 2 months

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aspuru-list February 2017