aspuru-list December 2016

aspuru-list@lists.fas.harvard.edu

13 participants
34 discussions

[Aspuru-Guzik Group List] [qip] no group meeting tomorrow

by Aram Harrow

Dear quanta, My informal surveying has told me that a lot of people will be away tomorrow, so let's skip the meeting. Enjoy the holidays and those of us who are around can reconvene in January. -aram _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

7 years, 4 months

[Aspuru-Guzik Group List] Fwd: NSF Division of Chemistry - New opportunity: Data-Driven Discovery Science in Chemistry (D3SC)

by Alan Aspuru-Guzik

Dear group members, I plan to write a proposal for this opportunity based on our group's research interests. This is an FYI but also for all of us to think about potential projects. I will create a #datascienceproposal in the Slack for anybody interested in getting involved. 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 ---------- Forwarded message ---------- From: Wilson, Angela K <AKWILSON(a)nsf.gov> Date: Thu, Dec 15, 2016 at 4:10 PM Subject: NSF Division of Chemistry - New opportunity: Data-Driven Discovery Science in Chemistry (D3SC) To: CHEM-COMM(a)listserv.nsf.gov Dear Colleagues, Today, a new opportunity for the chemistry community has been posted online - a funding opportunity that is focused upon advancing chemistry through data-enabled discovery science. The deadline for submissions is March 1, 2017. The link for the Dear Colleague Letter can be found at: https://www.nsf.gov/pubs/2017/nsf17036/nsf17036.pdf <https://urldefense.proofpoint.com/v2/url?u=https-3A__www.nsf.gov_pubs_2017_…> Successful supplement requests and proposals will emphasize what new information can be obtained from better utilization of data (including data from multiple laboratories, techniques, and/or chemical systems), and how this can lead to new research directions. Possible projects include (but are not limited to) using tools of data/visualization, data mining, machine learning, or other data analytics to: - Accelerate the discover of more efficient or selective catalysts; - Advance the predictive design of new chemical species and/or synthetic reactions; - Forecast synthetic conditions and predict structure/property relations based on existing chemical datasets; - Enable real-time chemical data collection and processing for rapid identification and correlation of key events during chemical measurements; - Identify novel ways of sharing and utilizing chemical data derived from multiple instruments, data types, and locations; and - Develop innovative approaches for integrating, correlating, and analyzing chemical simulation or measurement data to provide new chemical insights. Proposals that foster and strengthen interactions among chemists – particularly experimentalists and data scientists – to advance research goals, are strongly encouraged. We are excited about this new initiative, and look forward to new chemistry directions that will be enabled by data-driven discovery science. Best wishes for an enjoyable semester (or quarter!) break, Angela Angela K. Wilson Division Director, Division of Chemistry National Science Foundation 4201 Wilson Blvd. Arlington, VA 22230 Tel. 703.292.4948 <(703)%20292-4948> E-mail: akwilson(a)nsf.gov ------------------------------ To unsubscribe from the CHEM-COMM list, click the following link: &*TICKET_URL(CHEM-COMM,SIGNOFF);

7 years, 4 months

[Aspuru-Guzik Group List] Odyssey Access Request-Aniket Zinzuwadia

by Siria Serrano

Group, I have an Odyssey access request from *Aniket Zinzuwadia*. Who is working with them and do they need access? Email me directly. -- *Siria Serrano* *Faculty Assistant* *Aspuru-Guzik Group* *Harvard University **Department of Chemistry and Chemical Biology* *12 Oxford St. M 136* *Cambridge, MA 02138* *P:** (617) 496-1716 <%28617%29%20496-1716>** F: **617-496-9411 <617-496-9411>*

7 years, 4 months

[Aspuru-Guzik Group List] Fwd: NSF Early Career Investigator Workshop, and Telluride Summer School in Theoretical Chemistry

by Alan Aspuru-Guzik

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 ---------- Forwarded message ---------- From: Miller, Thomas F. III (Tom) <tfm(a)caltech.edu> Date: Wed, Dec 14, 2016 at 2:40 PM Subject: NSF Early Career Investigator Workshop, and Telluride Summer School in Theoretical Chemistry To: "Miller, Thomas F. III (Tom)" <tfm(a)caltech.edu> Dear colleagues, Apologies for the blast email, but I wanted to bring two upcoming events to your attention: *NSF Early Career Investigator Workshop, March 20-21, 2017.* Kate Plass (Franklin & Marshall) and I are co-organizing an NSF workshop to provide 100 early career faculty in chemistry with networking opportunities and training to more effectively compete for grant applications from the NSF CAREER program and other federal agencies. Activities will including meetings with program officers from NSF, NIH, ONR, DOE, AFOSR, and ARO, meetings with recent CAREER award recipients, analysis and discussion of past CAREER proposals, and exercises for crafting future proposal ideas. If any of your current or former group members would be interested in applying to this workshop, please encourage them to check out the website: https://sites.google.com/fandm.edu/che-2017career/home *Telluride School on Theoretical Chemistry. July 23-27, 2017.* Joan-Emma Shea (UCSB) and I are co-organizing the 2017 Telluride School on Theoretical Chemistry, which aims to provide current graduate students with training in the areas of electronic structure, chemical dynamics, statistical mechanics, and biomolecular modeling. The week-long workshop will involve lectures, problem-solving exercises and sessions, a research poster-session for participants, and outdoor recreation in Telluride. In addition to Joan and me, participating lecturers will include Suri Vaikuntanathan (U. Chicago) and Toru Shiozaki (Northwestern). Please direct any interested graduate students to the website: https://www.telluridescience.org/schools/tellurideschoolontheoreticalch emistry Best wishes, Tom ----------------------------------------------------------------- Thomas F. Miller III Professor of Chemistry California Institute of Technology Ph: 626-395-6588 <(626)%20395-6588> Fax: 626-395-2031 <(626)%20395-2031> Email: tfm(a)caltech.edu Web: millergroup.caltech.edu

7 years, 4 months

[Aspuru-Guzik Group List] Excitonics/Perovskite Seminar: Wed. Dec 21, 10 AM, 36-462

by Catherine M Bourgeois

Please post and forward to your groups. CENTER FOR EXCITONICS - PEROVSKITE SEMINAR SERIES PRESENTS: Accelerated testing of organic and perovskite photovoltaics using concentrated sunlight* December 21, 2016 at 10 am in rm: 36-462 Eugene A. Katz Ben-Gurion University of the Negev, Israel/Dept. of Solar Energy and Environmental Physics/ J. Blaustein Institutes for Desert Research, Ilse-Katz Institute for Nanoscale Science and Technology [katz] A significant challenge en route to commercialization of such novel photovoltaic (PV) technologies as organic PV (OPV) and perovskite-based solar cells is the development of devices combining high efficiency and operational stability. While the efficiency can be measured within seconds, the timescale for stability assessment may be of the order of months or years, raising the need for relevant accelerated stability tests. We suggested to use concentrated sunlight for accelerated studies of OPV degradation [1] and demonstrated experimental methodology that allows an independent control of light intensity (up to 4,000 suns) and the sample temperature during the exposure [2]. This allows to study various routs of OPV degradation [3] and to separate light induced mechanisms from those controlled just by the cell temperature. Recently, we used this experimental approach for study of photochemical stability of halide perovskites MAPbX3 films (X = I or Br) [4] and their solid solutions MAPb(I1-xBrx)3 [5]. The relevance of accelerated testing to standard operational conditions of solar cells was confirmed by comparison to degradation experiments under outdoor sunlight exposure. We found that MAPbBr3 films exhibited no degradation, while MAPbI3 and mixed halide films decomposed yielding crystallization of inorganic PbI2 accompanied by degradation of the perovskites' solar light absorption. The rate of such decomposition was found to depend on light intensity, the halide content and the exposure temperature. The crystal coherence length was found to correlate with the stability of the films. 1. T. Tromholt, et al, A. Appl. Phys. Lett. 96, 073501 (2010); A. Manor, E. A. Katz, T. Tromholt and F. C. Krebs. Adv. Energy Mater., 1, 836 (2011). 2. I. Visoly-Fisher, et al, Sol. Energy Mater. Sol. Cells, 134, p. 99-107 (2015). 3. Y. Galagan, et al, Phys. Chem. Chem. Phys., 17, 3891 (2015); 94; E.A. Katz, et al, Sol. Energy Mater. Sol. Cells, 144, 273 (2016).. 4. R. K. Misra, et al, J. Phys. Chem. Lett., 6, 326 (2015). 5. R. K. Misra, et al,. ChemSusChem, 9, 2572 (2016). Eugene A. Katz received his MSc degree in Semiconductor Materials Science in 1982 and Ph. D. in solid state physics in 1990 from the Moscow Institute of Steel and Alloys. He has research experience in field of photovoltaic materials and devices for more than 30 years. The topic of his Ph. D. thesis was "Atomic structure and electronic properties of grain boundaries in polycrystalline silicon solar cells". In 1995, he joined the Ben-Gurion University of the Negev and has been working in the Department for Solar Energy and Environmental Physics ever since (now as a full professor). His research interests include areas of applied solar energy, photovoltaics based on non-traditional semiconductors (fullerenes, nanotubes, conjugated polymers, perovskites), photovoltaic characterization of AIIIBV concentrator solar cells at ultra-high concentration of natural sunlight (up to 10,000 suns) and synthesis of nanomaterials by concentrated sunlight. He has published more than 100 peer-reviewed papers on these topics. In addition, has published a book and articles for broader audiences on the history of science and fullerene-like structures in nanomaterials, living organisms and architecture. *This talk is part of the Perovskites Seminar Series organized by Juan-Pablo Correa-Baena and sponsored by the Center for Excitonics. For more info contact Juan-Pablo: jpcorrea(a)mit.edu<mailto:jpcorrea@mit.edu> The Center For Excitonics Is An Energy Frontier Research Center Funded By The U.S. Department Of Energy, Office Of Science And Office Of Basic Energy Sciences

7 years, 4 months

[Aspuru-Guzik Group List] [qip] Looking for a hotel roommate for QIP

by Adam Jerome Bene Watts

Dear quanta, I'm a first year (MIT) physics student going to QIP who hasn't booked a room yet, and am looking for a roommate. If you/someone you know is in the same situation and could send me an email, that'd be super helpful. Thanks! :) Adam _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

7 years, 4 months

[Aspuru-Guzik Group List] Excitonics Seminar: Libai Huang, TODAY Dec. 13, RM 36-428

by Catherine M Bourgeois

TODAY! Please post and forward to your groups CENTER FOR EXCITONICS Seminar Series presents: Ultrafast Nanoscopy of Energy and Charge Transport December 13, 2016 at 4:30pm/36-428 Libai Huang Purdue University, Department of Physical Chemistry [Huang, Libai] The frontier in solar energy research now lies in learning how to integrate functional entities across multiple length scales to create optimal devices. Advancing the field requires transformative experimental tools that probe energy transfer processes from the nano to the meso lengthscales. To address this challenge, we aim to understand multi-scale energy transport across both multiple length and time scales, coupling simultaneous high spatial, structural, and temporal resolution. In my talk, I will focus on our recent progress on visualization of exciton and charge transport in solar energy harvesting materials from the nano to mesoscale employing ultrafast optical nanoscopy. With approaches that combine spatial and temporal resolutions, we have recently revealed a new singlet-mediated triplet transport mechanism in certain singlet fission materials. This work demonstrates a new triplet exciton transport mechanism leading to favorable long-range triplet exciton diffusion on the picosecond and nanosecond timescales for solar cell applications. We have also performed a direct measurement of carrier transport in space and in time by mapping carrier density with simultaneous ultrafast time resolution and 50 nm spatial precision in perovskite thin films using transient absorption microscopy. These results directly visualize long-range carrier transport of 220nm in 2 ns for solution-processed polycrystalline CH3NH3PbI3 thin films. The spatially and temporally resolved measurements reported here underscore the importance of the local morphology and establish an important first step towards discerning the underlying transport properties of perovskite materials. Dr. Libai Huang received her B.S. in Chemistry at Peking University, Beijing, China in 2001. In 2006, she earned her Ph.D. in Chemistry at the University of Rochester in Rochester, New York. From 2006-2008, she was a postdoctoral fellow at Argonne National Laboratory in Lemont, Illinois. She currently is Assistant Professor in the Department of Chemistry at Purdue University. Her research focuses on spatial mapping of ultrafast carrier and exciton dynamics, visualization of ultrafast energy and charge propagation at the nanoscale, femtosecond temporal resolution and nanometer spatial resolution, and ultrafast spectroscopy and nonlinear optical microscopy: Research<https://www.chem.purdue.edu/people/directory/faculty/details/107>. The Center For Excitonics Is An Energy Frontier Research Center Funded By The U.S. Department Of Energy, Office Of Science And Office Of Basic Energy Sciences Light refreshments will be served.

7 years, 4 months

[Aspuru-Guzik Group List] Excitonics Seminar: Libai Huang, TOMORROW Dec. 13, RM 36-428

by Catherine M Bourgeois

Please post and forward to your groups CENTER FOR EXCITONICS Seminar Series presents: Ultrafast Nanoscopy of Energy and Charge Transport December 13, 2016 at 4:30pm/36-428 Libai Huang Purdue University, Department of Physical Chemistry [Huang, Libai] The frontier in solar energy research now lies in learning how to integrate functional entities across multiple length scales to create optimal devices. Advancing the field requires transformative experimental tools that probe energy transfer processes from the nano to the meso lengthscales. To address this challenge, we aim to understand multi-scale energy transport across both multiple length and time scales, coupling simultaneous high spatial, structural, and temporal resolution. In my talk, I will focus on our recent progress on visualization of exciton and charge transport in solar energy harvesting materials from the nano to mesoscale employing ultrafast optical nanoscopy. With approaches that combine spatial and temporal resolutions, we have recently revealed a new singlet-mediated triplet transport mechanism in certain singlet fission materials. This work demonstrates a new triplet exciton transport mechanism leading to favorable long-range triplet exciton diffusion on the picosecond and nanosecond timescales for solar cell applications. We have also performed a direct measurement of carrier transport in space and in time by mapping carrier density with simultaneous ultrafast time resolution and 50 nm spatial precision in perovskite thin films using transient absorption microscopy. These results directly visualize long-range carrier transport of 220nm in 2 ns for solution-processed polycrystalline CH3NH3PbI3 thin films. The spatially and temporally resolved measurements reported here underscore the importance of the local morphology and establish an important first step towards discerning the underlying transport properties of perovskite materials. Dr. Libai Huang received her B.S. in Chemistry at Peking University, Beijing, China in 2001. In 2006, she earned her Ph.D. in Chemistry at the University of Rochester in Rochester, New York. From 2006-2008, she was a postdoctoral fellow at Argonne National Laboratory in Lemont, Illinois. She currently is Assistant Professor in the Department of Chemistry at Purdue University. Her research focuses on spatial mapping of ultrafast carrier and exciton dynamics, visualization of ultrafast energy and charge propagation at the nanoscale, femtosecond temporal resolution and nanometer spatial resolution, and ultrafast spectroscopy and nonlinear optical microscopy: Research<https://www.chem.purdue.edu/people/directory/faculty/details/107>. The Center For Excitonics Is An Energy Frontier Research Center Funded By The U.S. Department Of Energy, Office Of Science And Office Of Basic Energy Sciences Light refreshments will be served.

7 years, 4 months

[Aspuru-Guzik Group List] Fwd: Update: CFN Computer Cluster Transition

by Alan Aspuru-Guzik

Group, Look at this new hardware. If you need cycles help Sam put an application Alan ---------- Forwarded message --------- From: Hybertsen, Mark <mhyberts(a)bnl.gov> Date: Fri, Dec 9, 2016 at 9:54 AM Subject: Update: CFN Computer Cluster Transition To: cpg27(a)cam.ac.uk <cpg27(a)cam.ac.uk>, Fernando, Gayanath < gayanath.fernando(a)uconn.edu>, Thomas Mueller <tmueller(a)chem.columbia.edu>, Muckerman, James <muckerma(a)bnl.gov>, manzipereyra(a)gmail.com < manzipereyra(a)gmail.com>, Khalifah, Peter <kpete(a)bnl.gov>, Philip B. Allen < philip.allen(a)stonybrook.edu>, Adrian Soto Cambres < adrian.soto-cambres(a)stonybrook.edu>, riza.dervisoglu(a)gmail.com < riza.dervisoglu(a)gmail.com>, Hyunyou Kim (hykim8083(a)gmail.com) < hykim8083(a)gmail.com>, Latha Venkataraman <lv2117(a)columbia.edu>, Daan Frenkel <df246(a)cam.ac.uk>, Jason Trelewicz <jason.trelewicz(a)stonybrook.edu>, amoreno.udea(a)gmail.com <amoreno.udea(a)gmail.com>, SUSAN B SINNOTT < sbs5563(a)psu.edu>, Boscoboinik, Jorge <jboscoboinik(a)bnl.gov>, Wang, Feng < fwang(a)bnl.gov>, Al-Mahboob, Abdullah <aalmahboob(a)bnl.gov>, Chu, Yong < ychu(a)bnl.gov>, Simmerling, Carlos <carlos.simmerling(a)stonybrook.edu>, wei.zhao(a)sunysb.edu <wei.zhao(a)sunysb.edu>, David R. Reichman < drr2103(a)columbia.edu>, Noa Marom <nmarom(a)andrew.cmu.edu>, Fernandez-Serra, Marivi <maria.fernandez-serra(a)stonybrook.edu>, Liu, Ping <pingliu3(a)bnl.gov>, Guangwen Zhou <gzhou(a)binghamton.edu>, Artem Oganov < artem.oganov(a)stonybrook.edu>, Chi, Hang <chihang(a)bnl.gov>, John Newberg < jnewberg(a)udel.edu>, Alan West <acw7(a)columbia.edu>, Seogjoo Jang < Seogjoo.Jang(a)qc.cuny.edu>, Alan Aspuru-Guzik <aspuru(a)chemistry.harvard.edu>, Richard Osgood <osgood(a)columbia.edu>, DEBORAH PREZZI < deborah.prezzi(a)unimore.it>, Annabella Selloni <aselloni(a)princeton.edu>, Gerd Ceder <gceder(a)berkeley.edu>, Jingguang Chen <jgchen(a)columbia.edu>, Juhas, Pavol <pjuhas(a)bnl.gov>, White, Michael G <mgwhite(a)bnl.gov>, Robert Bartynski <bart(a)physics.rutgers.edu>, Maslov, Sergei <maslov(a)bnl.gov>, yuanping(a)ucsc.edu <yuanping(a)ucsc.edu>, Ravel, Bruce <bravel(a)bnl.gov>, Michael Green <mgreen(a)ccny.cuny.edu>, Ivan Oleynik <oleynik(a)usf.edu>, christopher.j.karwacki.civ(a)mail.mil <christopher.j.karwacki.civ(a)mail.mil>, carlos.colosqui(a)stonybrook.edu <carlos.colosqui(a)stonybrook.edu>, weian(a)sues.edu.cn <weian(a)sues.edu.cn>, tomoyasu.mani(a)uconn.edu < tomoyasu.mani(a)uconn.edu>, Dirk Englund <englund(a)mit.edu>, yihan.shao(a)gmail.com <yihan.shao(a)gmail.com> Cc: Hybertsen, Mark <mhyberts(a)bnl.gov>, Wu, Qin <qinwu(a)bnl.gov>, Lu, Deyu < dlu(a)bnl.gov>, Tkachenko, Alexei <oleksiyt(a)bnl.gov>, Wong, Antonio < tony(a)bnl.gov>, Misawa, Shigeki <misawa(a)bnl.gov>, Lancon, Eric < elancon(a)bnl.gov>, Black, Charles <ctblack(a)bnl.gov>, Webster, Maria-Gracia A <gwebster(a)bnl.gov>, Dickerson, James <jdickerson(a)bnl.gov> Dear CFN Theory/Computation User Project PI: The CFN Computation Facility is undergoing a significant transition, something that has been in the works for some time now. We have been communicating changes to the users with logins on our system for several weeks, but some of you may not be directly on the system, so I want to give you a summary. For those of you who have logins personally, this message will mostly duplicate information that you have already received. *Outlook:* At the end of this transition, CFN users will have access to a new BNL Institutional High Performance Computing Facility (IC). This facility should be an excellent match to many nano science projects that require mid-range, but intense computing. Each node will have two Intel CPU's (18 cores each) and two Nvidia GPU's. We will be working with users to get enhanced time to solution from the GPU's for codes such as VASP and Quantum Espresso (and others). Our share will deliver about 6 million core-hours of computing per year for the CFN users allocation, multiplied by the effect of GPUs. We expect to restrict use of the new cluster to projects that can use at least one full node effectively. We will also continue to operate our Gen03 and Gen04 clusters, both of which are familiar hardware. The legacy hardware will deliver an additional 6 million-core hours for CFN users. We will accommodate all types of jobs on the legacy hardware, just as we always have done. *System access:*In order to access the new system, each user must apply for a new set of login credentials. The access to the new system will be through a different network and login pathway. Most active users have already completed this process, but if members of your group who need access have not yet done so, please act on this promptly. For adding new users, they will naturally go through this process as well. Detailed instructions will be posted on our WIKI shortly. ( https://wiki.bnl.gov/CFN-Computation/index.php/Main_Page) *The existing CFN cluster will cease operations promptly Monday morning, December 12*. There will be a short dark period (roughly 7-10 days) for computing. On or about Dec 22, the legacy Gen03 and Gen04 nodes should become available again for computing under the new system. The new IC nodes should be available for general use shortly there after, likely on or about January 2. For file access, we hope that you will be able to access those files as soon as December 12 through the new login procedures, but details are pending. *Files on the CFN cluster:*An image of all user data on /home, /work and /gscr in the new facility has already been created and is being updated once per day while the CFN cluster remains in operation. When you start using the new system, you will have access to this image, in this way, to all of your files from the old system. *Technical notes:* Both the new Institutional Cluster and the legacy Gen03 and Gen04 nodes will be operating under a more recent version of scientific linux. The CFN staff is recompiling and testing widely used codes (VASP, Quantum Espresso, LLAMPS, etc). If you have compiled your own codes previously, you will likely need to recompile. The CFN staff will also be working over the next few weeks on porting codes to use of GPUs for enhanced performance where possible. We welcome interaction with you around the use of GPUs for improved performance for everyone. Please inform your staff contact of your specific code needs, if you have not already done so, including interest in or experience with GPU-based computing. *Operational notes:* The CFN staff is developing a set of basic scripts for the new system and we will update our WIKI with basic information for access and operations under the new system. Stay tuned for more info early next week. (https://wiki.bnl.gov/CFN-Computation/index.php/Main_Page) We appreciate the patience and continued engagement of all of you during this process. If you have any questions or concerns about how this will affect your CFN project with us, do not hesitate to ask your primary project contact on my staff or to ask me specifically. Sincerely, Mark Mark S Hybertsen Group Leader, Theory & Computation Group Center for Functional Nanomaterials Brookhaven National Laboratory Tel: 631-344-5996 E-mail: mhyberts(a)bnl.gov

7 years, 4 months

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

by Aram Harrow

Dear quanta, We will meet tomorrow at the usual time + place (6-310, meeting @ 4pm, donuts earlier). Nima will speak about his recent work. aram _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

7 years, 4 months

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aspuru-list December 2016