aspuru-list October 2012

aspuru-list@lists.fas.harvard.edu

25 participants
56 discussions

[Aspuru-Guzik group list] Theochem talk tomorrow by Valeria Molinero

by Stéphanie Valleau

Hi everyone, A quick reminder of the Theochem seminar<http://people.bu.edu/theochem/index.html>tomorrow by Prof. Valeria Molinero! *What: *Theochem talk by prof Valeria Molinero<http://www.chem.utah.edu/directory/faculty/molinero.html>on - "Crystallization of water: from the bulk to the nanoscale" *When:* Wednesday October 10th at 4pm *Where: *MIT, room 4-163 Best wishes, Stephanie

11 years, 6 months

Re: [Aspuru-Guzik group list] Theochem visitor - Valeria Molinero - FREE DINNER

by Stéphanie Valleau

Maybe I didn't advertise this well enough - FREE DINNER next thursday oct 11th - RSVP!! Best, Stephanie On Wed, Oct 3, 2012 at 2:38 PM, Stéphanie Valleau < stephanievalleau(a)gmail.com> wrote: > Dear group, > > > Prof. Valeria Molinero ( > http://www.chem.utah.edu/directory/faculty/molinero.html) is visiting > Harvard next Thursday afternoon (October 11th) as part of the Boston Area > Theoretical Chemistry Lecture Series. > > Prof. Molinero interests include the understanding of the structure and > anomalies of liquid water and its solutions, the mechanisms of ice > crystallization in bulk and confined water and the study of the state of > water in nanoporous and nanostructured materials. > > If you want to know good reasons to meet with her / faculty who come for > theochem see Semion's email (sept 25th ). > > Activities with Valeria Molinero: > > - Theochem seminar on Wednesday October 10th (4-6pm) MIT - abstract and > title coming shortly > - We will be taking her to dinner - please RSVP. > - There will be an open discussion hour - details to come shortly. > > Best wishes, > > Stephanie

11 years, 6 months

[Aspuru-Guzik group list] [Aspuru-meetings-list] Special group mtg tomorrow - Prof. Luis Montero Cabrera

by Cynthia M. Chew

Dear group, Just a reminder that we have a special group meeting @ 12pm Oct 10 (tomorrow) in the Division Room. Prof. Luis Montero Cabrera will be speaking about his work. Pizza will be served for lunch. *Abstract*: "Wave functions of nanoscopic systems and their excitonic properties by the Coulomb-exchange term" Approximate Hartree – Fock Hamiltonians on the Neglect of Differential Overlap (NDO) basis is revisited and rebuilt to allow combined terms in order to improve the SCF convergence and resulting calculated properties of nanoscopic molecular systems. The simplicity of formulae for electronic integrals allows the calculation of very large systems in comparison with other quantum methods. The main improvements are all based on variational improvements both originated in the large implicit basis sets because the nature of most nanoscopic systems and the unlimited number of terms in configuration interactions of single excited determinants (CIS) that provide multielectronic state wave functions and densities of variationally optimized excited states. Reliable properties can be calculated in the case of fullerene clusters, single walled nanotubes, large condensed hydrocarbons and even proteins. Some derived properties as exciton binding, by the Coulomb-exchange term after CIS are also used to interpret results and predicting properties of interesting nanoscopic systems. Sincerely, Cynthia Cynthia M. Chew Faculty Assistant | Aspuru-Guzik Research Group Department of Chemistry and Chemical Biology | Harvard University 12 Oxford Street | Cambridge, MA 02138 617.496.1716 office | 617.496.9411 fax http://aspuru.chem.harvard.edu/ _______________________________________________ Aspuru-meetings-list mailing list Aspuru-meetings-list(a)lists.fas.harvard.edu https://lists.fas.harvard.edu/mailman/listinfo/aspuru-meetings-list

11 years, 6 months

[Aspuru-Guzik group list] what happened to the virtual machine file?

by Stéphanie Valleau

Hi everyone, Does anyone know where the file "Plexciton.vdi" , ie the groups' windows virtual machine file is? It used to be on the group account on the aspuruwin.chem.harvard.edu computer (which I think has been removed?!?). Thanks for your help, Best, Stephanie

11 years, 6 months

[Aspuru-Guzik group list] [Aspuru-meetings-list] ITAMP seminar this Friday instead of group meeting

by Ryan Babbush

Hi Everyone, This week there will be a very relevant ITAMP seminar at 2pm by Professor Lorenza Viola. In light of this, the usual Aspuru-Guzik group meeting will be cancelled so we can attend this seminar. A poster for the talk is attached. -- Ryan Babbush | PhD Student in Chemistry (949) 331-3943 | babbush(a)fas.harvard.edu Harvard University | Aspuru-Guzik Research Group 12 Oxford Street, Box 400 | Cambridge, MA 02138 _______________________________________________ Aspuru-meetings-list mailing list Aspuru-meetings-list(a)lists.fas.harvard.edu https://lists.fas.harvard.edu/mailman/listinfo/aspuru-meetings-list

11 years, 6 months

[Aspuru-Guzik group list] Excitonics Seminar: Thurs. Oct 11, 3 pm, RM 36-428

by Catherine M Bourgeois

PLEASE POST AND FORWARD TO YOUR GROUP Center for Excitonics Seminar Series Thursday, October 11, 2012 RLE Conference Room - 36-428 3:00 - 4:00pm Exciton Dynamics and Structural Investigations of Singlet Fission in Molecular Solids Michael Wasielewski -Department of Chemistry and Argonne-Northwestern Solar Energy Research (ANSER) Center, Northwestern University Abstract: abstract: We are examining new dye molecules, which undergo singlet fission (SF), using guidance from electronic structure calculations to assure the requisite relationships between molecular singlet and triplet energy levels. We are preparing hierarchical assemblies from these chromophores, starting from covalent dimers and trimers, then developing supramolecular assemblies, and engineered crystalline materials to investigate SF in bulk, ordered materials. We are using femtosecond transient spectroscopy as well as time-resolved electron paramagnetic resonance spectroscopy to characterize the SF mechanism and the factors that determine its efficiency at time scales down to 100 fs. We are also using X-ray diffraction to investigate the single crystal structures of these materials and X-ray scattering on their thin polycrystalline solid films to determine how their structures correlate with their ability to carry out SF. Our results suggest that a p-p slip-stacked geometry is important for maximizing SF efficiency.io bio Professor Wasielewski received his Bachelor of Science (1971) and Ph.D. (1975) degrees from the University of Chicago. Following his graduate work, he was a postdoctoral fellow at Columbia University. He then joined the scientific staff of Argonne National Laboratory, where he rose through the ranks to become Group Leader of the Molecular Photonics Group. In 1994, he joined the faculty of Northwestern University, where he is currently the Clare Hamilton Hall Professor of Chemistry. He served as Chair of the Chemistry Department at Northwestern from 2001-2004. He is currently the Director of the Argonne-Northwestern Solar Energy Research (ANSER) Center, which is a DOE Energy Frontier Research Center, headquartered at Northwestern. Professor Wasielewski's research focuses on light-driven charge generation and transport in molecules and supramolecular materials, artificial photosynthesis, molecular systems for solar fuels and electricity, molecular electronics, spin dynamics, spintronics, and time-resolved optical and EPR spectroscopy. His research has resulted in over 410 publications. Professor Wasielewski was elected a Fellow of the American Association for the Advancement of Science in 1995, and has held numerous distinguished lectureships and fellowships. Among Professor Wasielewski's recent awards are the 2012 Arthur C. Cope Scholar Award of the American Chemical Society, the 2008 Porter Medal for Photochemistry, the 2006 James Flack Norris Award in Physical Organic Chemistry of the American Chemical Society, and the 2004 Photochemistry Research Award of the Inter-American Photochemical Society.

11 years, 6 months

[Aspuru-Guzik group list] Fwd: [Biophysics-Seminar] Special Biophysics Seminar-Today 4:30 in 6-120

by Semion Saikin

for fans of stat. physics ---------- Forwarded message ---------- From: Kerry P Forristall <kerryf(a)mit.edu> Date: Tue, Oct 9, 2012 at 8:37 AM Subject: [Biophysics-Seminar] Special Biophysics Seminar-Today 4:30 in 6-120 To: "biophysics-seminar(a)mit.edu" <biophysics-seminar(a)mit.edu> *MIT Biophysics Special Seminar* *Tuesday, 10/9/12 in room 6-120***** ** ** Christopher Jarzynski**** University of Maryland**** ** ** The Second Law of Thermodynamics at the Nanoscale**** How do the laws of thermodynamics apply to individual systems at molecular length scales? I will address one aspect of this question, summarizing recent progress related specifically to the second law. I will describe how three macroscopic signatures of the second law-dissipation, hysteresis and the arrow of time-scale down to microscopic systems, revealing genuinely novel features of nanoscale thermodynamics. In particular, I will show how a proper accounting of fluctuations allows us to rewrite familiar inequalities of macroscopic thermodynamics as equalities. **** Time: *4:30pm* Place: *6-120 *Host: *Jianshu Cao* **** For more information: http://biophysics.mit.edu/seminar**** ** ** ** ** [ Kerry Forristall ] Administrative Assistant | Department of Physics |8-310 | Tel (617) 715-4999 | kerryf(a)mit.edu**** ** ** _______________________________________________ biophysics-seminar mailing list biophysics-seminar(a)mit.edu http://mailman.mit.edu/mailman/listinfo/biophysics-seminar -- ******************************************** Semion K. Saikin, PhD Department of Chemistry and Chemical Biology Harvard University 12 Oxford Street, Cambridge, MA 02138 email: saykin(a)fas.harvard.edu phone: (619)212-6649 ********************************************

11 years, 6 months

[Aspuru-Guzik group list] ITAMP topical discussion - Lorenz Cederbaum - Thursday October 11 @ 1:30

by Mikhail Lemeshko

Dear Friends, On Thursday, October 11, there will be an ITAMP topical discussion. NOTE UNUSUAL PLACE AND TIME M-340 (3d floor) @ Concord ave. 160 Time: 1:30-3:00 The building is in front of the CfA on the Concord ave, here is the map: http://goo.gl/HE4hJ Speaker: Prof. Lorenz Cederbaum (University of Heidelberg) Title: Exploring Interatomic Coulombic Decay and Dynamic Interference with Free Electron Lasers Looking forward to seeing you there, Misha Lemeshko -- Dr. Mikhail Lemeshko 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. mlemeshko(a)cfa.harvard.edu http://sites.google.com/site/mishalemeshko/ Tel. +1 (617) 496-7610 Fax +1 (617) 496-7668

11 years, 6 months

[Aspuru-Guzik group list] Fwd: FW: Tuesday - Alan Aspuru-Guzik - Bacterial light harvesting antennas and perspectives for new organic materials for solar cells

by Alan Aspuru-Guzik

Dear group members, I have become quite popular recently with MIT :) I gave a talk a couple weeks ago in their condensed matter physics seminar, and now I am giving the talk below tomorrow. I am home preparing it. It is 50% green-sulfur bacteria, 50% organic photovoltaics, for a general audience. Feel free to come if you want, as you see, there is a reception afterward. It is apparently a high-profile talk at MIT :) I am working on that today, and on the manuscripts that a few of you have sent me, which come after I finish preparing for tomorrow. Alan -------- Original Message -------- Subject: FW: Tuesday - Alan Aspuru-Guzik - Bacterial light harvesting antennas and perspectives for new organic materials for solar cells Resent-From: <aspuru(a)chemistry.harvard.edu> Date: Thu, 4 Oct 2012 10:27:26 +0000 From: Karen L Gibson <kgibson(a)MIT.EDU> To: aspuru(a)chemistry.harvard.edu <aspuru(a)chemistry.harvard.edu> CC: Jameson Twomey <jtwomey(a)mit.edu> Dear Prof. Aspuru-Guzik, I am forwarding the email announcement that we have sent out. Please feel free to share with colleagues. Kind regards, Karen MITEI: MIT Energy Initiative <http://mitei.mit.edu/calendar/mitei-seminar-series> Learning from Nature: Bacterial light harvesting antennas and perspectives for new organic materials for solar cells *Alán Aspuru-Guzik* /Associate Professor of Chemistry and Chemical Biology/ Harvard University Tuesday, October 9 4:15 PM /Reception to follow/ Room 66-110 <http://whereis.mit.edu/?go=66> MITEI *Abstract* Green-sulfur bacteria is a remarkable organism that can carry out photosynthesis in low-light conditions such as those present in the bottom of the ocean or moonlight. In this talk, geared for a general scientific audience, I will describe my group's efforts to understand how this organism harvests sunlight so efficiently. I will proceed to describe the possible implications of these light-harvesting mechanisms for enhancing energy transport in organic materials. I will end by briefly discussing our screening efforts for materials for organic solar cells using computer time from distributed donors around the world. *About the speaker* *Professor Alán Aspuru-Guzik* is currently Associate Professor of Chemistry and Chemical Biology at Harvard University, where he started his independent career in 2006. Alán received his undergraduate degree in Chemistry from the National Autonomous University of Mexico (UNAM) in 1999. He received the Gabino Barreda Medal from UNAM, which prizes the top achiever in each field of study. After receiving his PhD in Physical Chemistry from the University of California, Berkeley in 2004, under Professor William A. Lester, Jr., he was a postdoctoral scholar in the group of Martin Head-Gordon at UC Berkeley from 2005-2006. Professor Aspuru-Guzik carries out research at the interface of quantum information and chemistry. In particular, he is interested in the use of quantum computers and dedicated quantum simulators for chemical systems. He has studied the role of quantum coherence in excitonic energy transfer in photosynthetic complexes, and developed methodology for studying the spectroscopy of molecules in nanoscale environments. He and his group recently developed a density functional theory for open quantum systems. He leads the Clean Energy Project: a distributed computing effort for screening renewable energy materials. In 2009, Professor Aspuru-Guzik recently received the DARPA Young Faculty Award, the Camille and Henry Dreyfus Teacher-Scholar award and the Sloan Research Fellowship. In 2010, he received the Everett-Mendelsson Graduate Mentoring Award and received the HP Outstanding Junior Faculty award by the Computers in Chemistry division of the American Chemical Society. In the same year, he was selected as a Top Innovator Under 35 by the Massachusetts Institute of Technology Technology Review magazine. *The Seminar Series is made possible with the generous support of IHS-CERA* IHS-CERA <http://www.ihs.com/products/cera/>

11 years, 6 months

[Aspuru-Guzik group list] Theochem talk thursday - Valeria Molinero

by Stéphanie Valleau

Hi everyone, We have a Theochem seminar this week by Prof. Valeria Molinero! *What: *Theochem talk by prof Valeria Molinero<http://www.chem.utah.edu/directory/faculty/molinero.html>on - "Crystallization of water: from the bulk to the nanoscale" *When:* Wednesday October 11th at 4pm *Where: *MIT, room 4-163 Best wishes, Stephanie

11 years, 6 months

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aspuru-list October 2012