aspuru-list March 2015

aspuru-list@lists.fas.harvard.edu

32 participants
64 discussions

[Aspuru-Guzik group list] [qip] Friday the 13th

by Edward Farhi

Hi Quanta We are meeting at 11:00 tomorrow in our usual spot. Bill Kaminsky will tell us stuff. See you there. Eddie Edward Farhi farhi(a)mit.edu _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

9 years, 1 month

[Aspuru-Guzik group list] [IACS-events] REMINDER: IACS Seminar: "Billions and Billions of Molecules: Exploring Chemical Space"---- TOMORROW, Fri 3/13 1-2pm

by Baker, Natasha

Date: Friday, March 13, 2015—— TOMORROW Time: Lunch: 12:30pm; Talk: 1pm Location: Maxwell Dworkin G115, 33 Oxford Street, Cambridge MA 02138 Speaker: Alan Aspuru-Guzik, Professor of Chemistry and Chemical Biology, Harvard University Title: Billions and Billions of Molecules: Exploring Chemical Space Abstract: Many of the challenges of the twenty-first century are related to molecular processes such as the generation, transmission, and storage of clean energy, water purification and desalination. These transformations require a next generation of more efficient and ecologically-friendly materials. In the life sciences, we face similar challenges, for example drug-resistant bacterial strains require novel antibiotics. One of the paradigm shifts that the theoretical and experimental chemists needs to embrace is that of accelerated molecular discovery: The design cycles need to be sped up by the constant interaction of theoreticians and experimentalists, the use of high-throughput computational techniques, tools from machine learning and big data, and the development of public materials databases. I will describe three projects from my research group that aim to operate in this accelerated design cycle. First, I will describe our efforts on the Harvard Clean Energy Project<http://www.molecularspace.org/>, a search for materials for organic solar cells. I will continue by talking about our work on developing organic molecules for energy storage in flow batteries. Finally, I will describe our work towards the discovery of novel molecules for organic light-emitting diodes. Free and open to the public. No registration required. *********************** UPCOMING SEMINARS 3/27 Jeff Bilmes<http://www.ee.washington.edu/faculty/bilmes/> (University of Washington) 4/10 Budhendra Bhaduri<http://web.ornl.gov/sci/gist/staff_bios/staff_bhaduri.shtml> (Oak Ridge National Laboratory<http://www.ornl.gov/>--- Geographic Information Science and Technology) 4/24 Christian Rudder<http://www.okcupid.com/about> (OkCupid) Click here<https://lists.seas.harvard.edu/mailman/listinfo/iacs-events> to subscribe to our events list. _______________________________________________ Iacs-events mailing list Iacs-events(a)seas.harvard.edu https://lists.seas.harvard.edu/mailman/listinfo/iacs-events

9 years, 1 month

[Aspuru-Guzik group list] [Aspuru-meetings-list] Group Meeting, 2:30pm, Div Room, 3/12

by Jennifer Wei

Hi everyone, This week, Nico will be giving group meeting to practice for his talk at the NVIDIA conference. Let's help him out by attending and giving him some good feedback. Please see below for his abstract. Jennifer ---------------------- Next week I will be giving a 15 minute talk at NVIDIA's annual conference, GTC 2015. This group meeting will be a rehearsal for that talk. First, I will briefly introduce the field of excitonics, assuming a diverse audience of computational scientists. I will then discuss some of the GPU-based code that has been written in our group, focusing especially on our recent GPU simulations of the chlorosome. Finally, I comment on our software's potential to help understand energy transport in new materials, including organic photovoltaics and organic LEDs. One of the talk's central goals is to convey the current and future utility of massively parallel hardware, specifically for excitonic simulation. I'm hoping to get feedback on how I can improve the style and content of the presentation, within the constraints of the talk's goals and the audience's technical level. Please be ruthless. I have thick skin. _______________________________________________ Aspuru-meetings-list mailing list Aspuru-meetings-list(a)lists.fas.harvard.edu https://lists.fas.harvard.edu/mailman/listinfo/aspuru-meetings-list

9 years, 1 month

[Aspuru-Guzik group list] ITAMP lunch seminar- Lea Ferreira dos Santos, Yeshiva University/ITAMP (03/13)

by Richard Schmidt

Dear colleagues, this week (tomorrow) we are looking forward to a talk by Prof. Lea Ferreira dos Santos from Yeshiva University, who is currently a visiting professor at ITAMP. Kind regards, Richard and Swati ITAMP Topical Lunch Discussion Date: Friday, March 13th Time: 12:00-1:30 pm Pizza will be served. Location: B-106 @ Center for Astrophysics (60 Garden Street) Directions: after entering the lobby of the CfA, turn right to enter the hallway of the B building. In the hallway, turn right again, and B-106 is there. Speaker: Lea Ferreira dos Santos, Yeshiva University (New York) / ITAMP Title: Relaxation and thermalization of isolated many-body quantum systems Abstract: In this talk, I will discuss our recent contributions towards a better understanding of many-body quantum systems far from equilibrium. Describing and predicting the behavior of such systems is a problem at the forefront of theoretical physics. The subject is also intertwined with new experimental breakthroughs in the coherent control of complex quantum systems. Focusing on representative low-dimensional interacting quantum systems with and without disorder, we draw general conclusions about: (i) the short- and long-time dynamics, (ii) the size of the temporal fluctuations after relaxation, and (iii) the conditions to reach thermal equilibrium. We find analytical expressions for the dynamics that are in excellent agreement with numerical results. Our studies reveal a richer scenario than the simple picture associating chaos with fast evolution and viability of thermalization. --------------------------- Dr. Richard Schmidt Institute for Theoretical Atomic, Molecular, and Optical Physics (ITAMP) Harvard-Smithsonian Center for Astrophysics MS-14 60 Garden St. Cambridge, MA 02138 U.S.A. richard.schmidt(a)cfa.harvard.edu Tel. +1 (617) 496-7610 Fax +1 (617) 496-7668

9 years, 1 month

[Aspuru-Guzik group list] ACS meeting in Boston

by Alan Aspuru-Guzik

Dear all, I encourage you to submit abstracts to the upcoming ACS meeting in the Fall in Boston. Deadlines are coming up. If you want me to approve your attendance (which is encouraged! Let's show our good work) You will have to A) select a symposium where you would suggest to send your talk or poster B) write an abstract and send to me by this weekend C) become an ACS member if you are not one (I cannot pay for your membership) D) early register for the meeting. We will reimburse you from your appropriate grants. I reserve the right to not approve something for some reasons but I hope that most of us present something. For those looking for academic jobs, don't forget to send your poster to the academic employment initiative session as well. 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

9 years, 1 month

[Aspuru-Guzik group list] [theochem-announce] Theoretical chemistry seminar TODAY at 4 PM in 4-163!

by Michael Mavros

Hi all, Just a reminder that Professor Anastassia Alexandrova of UCLA will be giving our theoretical chemistry seminar TODAY, Wednesday 3/11 at 4 PM in 4-163. The talk title and abstract are below. Hope to see you all there! *DESIGN OF ARTIFICIAL ENZYMES: CATALYSIS AHEAD OF NATURE* *Anastassia N. Alexandrova* *Department of Chemistry and Biochemistry, University of California, Los Angeles* Enzymes are superb catalysts, green, economical, and exceptionally selective. It is desired to mimic enzymatic strategies in catalysis of reactions that interest humankind. This talk will focus on using theory to design new enzymes that can be tested experimentally (the approach can be considered complementary to directed evolution). There has been quite and advancement in being able to design non-metal enzymes, which will be reviewed. However, less progress is seen in the design of metalloenzymes, whereas metalloenzymes are arguably the most interesting biological catalysts, performing dramatic chemical transformations in a very few steps, by virtue of the electronic structure of the metal(s). Also, metalloenzymes give us a chance to outdo nature in catalysis through the use of nonphysiological metals or clusters. The reason for slow progress in this field has been that computational approached that would allow for reasonable predictions must treat the metal center(s) quantum mechanically throughout the design process, and the backbone of the protein needs to move efficiently, and the methodology of this sort was not available until recently. We developed a set of tools for metalloenzyme design. These tools, first designs, and other considerations related to metalloenzyme design will be discussed. -- Michael Mavros Department of Chemistry, Massachusetts Institute of Technology _______________________________________________ theochem-announce mailing list theochem-announce(a)mit.edu http://mailman.mit.edu/mailman/listinfo/theochem-announce

9 years, 1 month

[Aspuru-Guzik group list] [qip] Fwd: Randomness in Quantum Physics and Beyond Deadline

by Aram Harrow

Interested in randomness or quantum physics? If so, this conference may be for you! ---------- Forwarded message ---------- From: Qrandom <qrandom(a)icfo.eu> Date: Tue, Mar 10, 2015 at 6:12 AM Subject: Randomness in Quantum Physics and Beyond Deadline To: Qrandom <qrandom(a)icfo.eu> Dear all, we would like to remind you that the deadline for abstract submission to the conference "Randomness in Quantum Physics and Beyond”, to be held in Barcelona in 4-8 May, is 15 March. The conference is open to any scientist interested in randomness and quantum physics. If you plan to present your work at the conference, please remember that no submissions will be considered after the deadline. More information is available at the conference webpage: http://qrandom.icfo.eu/ We hope to see you in Barcelona in May, Antonio Acin Marek Kus Maciej Lewenstein _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

9 years, 1 month

[Aspuru-Guzik group list] [IACS-events] IACS Seminar: "Billions and Billions of Molecules: Exploring Chemical Space"------ Friday 3/13 @1pm

by Baker, Natasha

Date: Friday, March 13, 2015 Location: Maxwell Dworkin G115, 33 Oxford Street, Cambridge MA 02138 Speaker: Alan Aspuru-Guzik, Professor of Chemistry and Chemical Biology, Harvard University Title: Billions and Billions of Molecules: Exploring Chemical Space Abstract: Many of the challenges of the twenty-first century are related to molecular processes such as the generation, transmission, and storage of clean energy, water purification and desalination. These transformations require a next generation of more efficient and ecologically-friendly materials. In the life sciences, we face similar challenges, for example drug-resistant bacterial strains require novel antibiotics. One of the paradigm shifts that the theoretical and experimental chemists needs to embrace is that of accelerated molecular discovery: The design cycles need to be sped up by the constant interaction of theoreticians and experimentalists, the use of high-throughput computational techniques, tools from machine learning and big data, and the development of public materials databases. I will describe three projects from my research group that aim to operate in this accelerated design cycle. First, I will describe our efforts on the Harvard Clean Energy Project<http://www.molecularspace.org/>, a search for materials for organic solar cells. I will continue by talking about our work on developing organic molecules for energy storage in flow batteries. Finally, I will describe our work towards the discovery of novel molecules for organic light-emitting diodes. Free and open to the public. No registration required. *********************** UPCOMING SEMINARS 3/27 Jeff Bilmes<http://www.ee.washington.edu/faculty/bilmes/> (University of Washington) 4/10 Budhendra Bhaduri<http://web.ornl.gov/sci/gist/staff_bios/staff_bhaduri.shtml> (Oak Ridge National Laboratory<http://www.ornl.gov/>--- Geographic Information Science and Technology) 4/24 Christian Rudder<http://www.okcupid.com/about> (OkCupid) Click here<https://lists.seas.harvard.edu/mailman/listinfo/iacs-events> to subscribe to our events list. _______________________________________________ Iacs-events mailing list Iacs-events(a)seas.harvard.edu https://lists.seas.harvard.edu/mailman/listinfo/iacs-events

9 years, 1 month

[Aspuru-Guzik group list] Excitonics Seminar: Felix Castellano, NOW. Mar 10, 4:30 PM

by Catherine M Bourgeois

Reminder: Seminar NOW- at 4:30 pm in 36-428 PLEASE POST AND FORWARD TO YOUR GROUPS - Thanks! CENTER FOR EXCITONICS Seminar Series http://www.rle.mit.edu/excitonics/events/833/ Unusual Solar Photoconversion: Sensitized Triplet Fusion March 10, 2015 at 4:30 PM/ RLE Haus 36-428 Felix Castellano Department of Chemistry, North Carolina State University [castellano_02] abstract: One focus of our research program involves the study of sensitized triplet fusion (TF) in solution using highly photostable metal-organic chromophores in conjunction with energetically appropriate organic molecules with large singlet-triplet gaps. Selective excitation of the long-wavelength absorbing sensitizer efficiently generates long-lived triplet states that serve as energy transfer donors. In the presence of appropriate molecular acceptors, diffusion controlled triplet-triplet energy transfer takes place, producing the excited triplet state of the acceptor while regenerating the ground state of the sensitizer. When sufficient numbers of the sensitized triplets are produced, TTA takes place which results in either frequency upconverted light or the formation of desired chemical products. Various combinations of donor and acceptor have been explored and data will be presented on a number of these systems spanning light conversions ranging from the near-visible to the near-IR. This presentation will also describe many examples of upconversion phenomena realized in solid-state polymeric materials along with emerging classes of acceptor/annihilator chromophores and materials. TF processes will be shown to operate at high efficiencies with concomitant linear incident power density response, demonstrated in both theory and experiment using non-coherent photons. Upconversion-based photoaction observed in water splitting photoelectrochemical cells and operational photovoltaics will also be discussed. bio: Felix (Phil) Castellano earned a B.A. in Chemistry from Clark University in 1991 and a Ph.D. in Chemistry from Johns Hopkins University in 1996. Following an NIH Postdoctoral Fellowship at the University of Maryland, School of Medicine, he accepted a position as Assistant Professor at Bowling Green State University in 1998. He was promoted to Associate Professor in 2004, to Professor in 2006, and was appointed Director of the Center for Photochemical Sciences in 2011. In 2013, he moved his research program to North Carolina State University where he is currently a Professor in the Department of Chemistry. His current research focuses on metal-organic chromophore photophysics and energy transfer, photochemical upconversion phenomena, solar fuels photocatalysis, and excited state electron transfer processes.

9 years, 1 month

[Aspuru-Guzik group list] Excitonics Seminar: Felix Castellano, TOMORROW. Mar 10, 4:30 PM

by Catherine M Bourgeois

PLEASE POST AND FORWARD TO YOUR GROUPS - Thanks! CENTER FOR EXCITONICS Seminar Series TOMORROW! http://www.rle.mit.edu/excitonics/events/833/ Unusual Solar Photoconversion: Sensitized Triplet Fusion March 10, 2015 at 4:30 PM/ RLE Haus 36-428 Felix Castellano Department of Chemistry, North Carolina State University [castellano_02] abstract: One focus of our research program involves the study of sensitized triplet fusion (TF) in solution using highly photostable metal-organic chromophores in conjunction with energetically appropriate organic molecules with large singlet-triplet gaps. Selective excitation of the long-wavelength absorbing sensitizer efficiently generates long-lived triplet states that serve as energy transfer donors. In the presence of appropriate molecular acceptors, diffusion controlled triplet-triplet energy transfer takes place, producing the excited triplet state of the acceptor while regenerating the ground state of the sensitizer. When sufficient numbers of the sensitized triplets are produced, TTA takes place which results in either frequency upconverted light or the formation of desired chemical products. Various combinations of donor and acceptor have been explored and data will be presented on a number of these systems spanning light conversions ranging from the near-visible to the near-IR. This presentation will also describe many examples of upconversion phenomena realized in solid-state polymeric materials along with emerging classes of acceptor/annihilator chromophores and materials. TF processes will be shown to operate at high efficiencies with concomitant linear incident power density response, demonstrated in both theory and experiment using non-coherent photons. Upconversion-based photoaction observed in water splitting photoelectrochemical cells and operational photovoltaics will also be discussed. bio: Felix (Phil) Castellano earned a B.A. in Chemistry from Clark University in 1991 and a Ph.D. in Chemistry from Johns Hopkins University in 1996. Following an NIH Postdoctoral Fellowship at the University of Maryland, School of Medicine, he accepted a position as Assistant Professor at Bowling Green State University in 1998. He was promoted to Associate Professor in 2004, to Professor in 2006, and was appointed Director of the Center for Photochemical Sciences in 2011. In 2013, he moved his research program to North Carolina State University where he is currently a Professor in the Department of Chemistry. His current research focuses on metal-organic chromophore photophysics and energy transfer, photochemical upconversion phenomena, solar fuels photocatalysis, and excited state electron transfer processes.

9 years, 1 month

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