aspuru-list December 2009

aspuru-list@lists.fas.harvard.edu

29 participants
57 discussions

[Aspuru-Guzik group list] Tuesday October 13

by Edward Farhi

Dear Quanta We will meet on Tuesday at 11:00. Seth (or his representative) will speak in the group meeting. Ashwin Nayak will speak at 3:00 in our seminar series. Eddie ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: Edward Farhi Cecil and Ida Green Professor of Physics Director Center for Theoretical Physics Massachusetts Institute of Technology Building 6 Room 300 Cambridge MA 02139 617 253 4871 :::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::

14 years, 2 months

[Aspuru-Guzik group list] Fwd: Accounts of Chemical Research Special Issue - Coherent Multidimensional Optical Spectroscopy

by Alan Aspuru-Guzik

Dear group, Here is an interesting issue of Accounts of Chemical Research. I know some of you already are aware of it, but I think it is of interest and relevance. A. Alán Aspuru-Guzik | Assistant Professor Harvard University | Department of Chemistry and Chemical Biology 12 Oxford Street, Room M113 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu ---------- Forwarded message ---------- From: Accounts of Chemical Research <acspublications(a)acs.org> Date: Wed, Dec 23, 2009 at 2:59 PM Subject: Accounts of Chemical Research Special Issue - Coherent Multidimensional Optical Spectroscopy To: aspuru(a)chemistry.harvard.edu <http://pubs.acs.org/toc/achre4/42/9> SPECIAL ISSUE: <http://pubs.acs.org/toc/achre4/42/9> Coherent Multidimensional Optical Spectroscopy, Volume 42, Issue 9 "The first experimental realizations of Coherent Multidimensional Optical Spectroscopy have been demonstrated some 10 years ago. In the meantime, many research groups have joined the field, a large number of which are represented in this special issue. A broad range of possible applications of these new spectroscopies is presented…. This special issue gives only a glance into possible applications of Coherent Multidimensional Optical Spectroscopy and provides an outlook into further developments. For sure, many other exciting applications will appear in the near future building upon developments in technology and simulation techniques." ~ *Guest Editors: Shaul Mukamel, University of California, Irvine Yoshitaka Tanimura, Kyoto University and Peter Hamm, Universität Zürich* <http://dx.doi.org/10.1021/ar900227m> *Coherent Multidimensional Optical Spectroscopy* <http://dx.doi.org/10.1021/ar900227m> *Shaul Mukamel, Yoshitaka Tanimura, Peter Hamm* <http://dx.doi.org/10.1021/ar900043h> *Water Dynamics in Salt Solutions Studied with Ultrafast Two-Dimensional Infrared (2D IR) Vibrational Echo Spectroscopy* <http://dx.doi.org/10.1021/ar900043h> *Michael D. Fayer, David E. Moilanen, Daryl Wong, Daniel E. Rosenfeld, Emily E. Fenn, Sungnam Park* <http://dx.doi.org/10.1021/ar900006u> *Two-Dimensional Infrared Spectroscopy of Intermolecular Hydrogen Bonds in the Condensed Phase* <http://dx.doi.org/10.1021/ar900006u> *Thomas Elsaesser* <http://dx.doi.org/10.1021/ar9000247> *Hydrophobic Solvation: A 2D IR Spectroscopic Inquest*<http://dx.doi.org/10.1021/ar9000247> *Artem A. Bakulin, Chungwen Liang, Thomas la Cour Jansen, Douwe A. Wiersma, Huib J. Bakker, Maxim S. Pshenichnikov* <http://dx.doi.org/10.1021/ar900088g> *Structural Rearrangements in Water Viewed Through Two-Dimensional Infrared Spectroscopy*<http://dx.doi.org/10.1021/ar900088g> *Sean T. Roberts, Krupa Ramasesha, Andrei Tokmakoff* <http://dx.doi.org/10.1021/ar900007s> *Molecular Dynamics Simulation of Nonlinear Spectroscopies of Intermolecular Motions in Liquid Water*<http://dx.doi.org/10.1021/ar900007s> *Takuma Yagasaki, Shinji Saito* <http://dx.doi.org/10.1021/ar9000229> *Vibrational Dynamics of Hydrogen-Bonded Complexes in Solutions Studied with Ultrafast Infrared Pump-Probe Spectroscopy* <http://dx.doi.org/10.1021/ar9000229> *Motohiro Banno, Kaoru Ohta, Sayuri Yamaguchi, Satori Hirai, Keisuke Tominaga* <http://dx.doi.org/10.1021/ar9000444> *Modeling, Calculating, and Analyzing Multidimensional Vibrational Spectroscopies*<http://dx.doi.org/10.1021/ar9000444> *Yoshitaka Tanimura, Akihito Ishizaki* <http://dx.doi.org/10.1021/ar900014e> *Computational Vibrational Spectroscopy of Peptides and Proteins in One and Two Dimensions* <http://dx.doi.org/10.1021/ar900014e> *Jonggu Jeon, Seongeun Yang, Jun-Ho Choi, Minhaeng Cho* <http://dx.doi.org/10.1021/ar900045d> *Efficient Calculation of Time- and Frequency-Resolved Four-Wave-Mixing Signals*<http://dx.doi.org/10.1021/ar900045d> *Maxim F. Gelin, Dassia Egorova, Wolfgang Domcke* <http://dx.doi.org/10.1021/ar800280s> *Signatures of Nonequilibrium Solvation Dynamics on Multidimensional Spectra*<http://dx.doi.org/10.1021/ar800280s> *Porscha L. McRobbie, Gabriel Hanna, Qiang Shi, Eitan Geva* <http://dx.doi.org/10.1021/ar900032g> *Mixed Frequency-/Time-Domain Coherent Multidimensional Spectroscopy: Research Tool or Potential Analytical Method? * <http://dx.doi.org/10.1021/ar900032g> *Andrei V. Pakoulev, Mark A. Rickard, Kathryn M. Kornau, Nathan A. Mathew, Lena A. Yurs, Stephen B. Block, John C. Wright* <http://dx.doi.org/10.1021/ar900074p> *Biological and Biomedical Applications of Two-Dimensional Vibrational Spectroscopy: Proteomics, Imaging, and Structural Analysis* <http://dx.doi.org/10.1021/ar900074p> *Frederic Fournier, Rui Guo, Elizabeth M. Gardner, Paul M. Donaldson, Christian Loeffeld, Ian R. Gould, Keith R. Willison, David R. Klug* <http://dx.doi.org/10.1021/ar900016c> *Interface-Specific Ultrafast Two-Dimensional Vibrational Spectroscopy*<http://dx.doi.org/10.1021/ar900016c> *Jens Bredenbeck, Avishek Ghosh, Han-Kwang Nienhuys, Mischa Bonn* <http://dx.doi.org/10.1021/ar9000197> *Ultrafast Nonlinear Coherent Vibrational Sum-Frequency Spectroscopy Methods To Study Thermal Conductance of Molecules at Interfaces* <http://dx.doi.org/10.1021/ar9000197> *Jeffrey A. Carter, Zhaohui Wang, Dana D. Dlott* <http://dx.doi.org/10.1021/ar9001075> *Two-Dimensional Electronic Spectroscopy of Molecular Aggregates* <http://dx.doi.org/10.1021/ar9001075> *Naomi S. Ginsberg, Yuan-Chung Cheng, Graham R. Fleming* <http://dx.doi.org/10.1021/ar800282e> *Two-Dimensional Electronic Spectroscopy of Molecular Excitons* <http://dx.doi.org/10.1021/ar800282e> *Franz Milota, Jaroslaw Sperling, Alexandra Nemeth, Tomáš Mancal, Harald F. Kauffmann* <http://dx.doi.org/10.1021/ar9000795> *Two-Dimensional Electronic Double-Quantum Coherence Spectroscopy*<http://dx.doi.org/10.1021/ar9000795> *Jeongho Kim, Shaul Mukamel, Gregory D. Scholes* <http://dx.doi.org/10.1021/ar900008p> *Relaxation-Assisted Two-Dimensional Infrared (RA 2DIR) Method: Accessing Distances over 10 Å and Measuring Bond Connectivity Patterns* <http://dx.doi.org/10.1021/ar900008p> *Igor V. Rubtsov* <http://dx.doi.org/10.1021/ar9000263> *Two-Dimensional Infrared Spectroscopy of Metal Carbonyls*<http://pubs.acs.org/doi/abs/10.1021/ar9000263> *Carlos R. Baiz, Porscha L. McRobbie, Jessica M. Anna, Eitan Geva, Kevin J. Kubarych* Visit the *Accounts of Chemical Research* website to view these articles as well as additional articles from the Special Issue: *Coherent Multidimensional Optical Spectroscopy* at pubs.acs.org/accounts <http://pubs.acs.org/> 1155 16th Street, NW • Washington, DC 20036 ------------------------------ You are receiving this message as an active author in the field or having expressed an interest in ACS Publications with the e-mail address * aspuru(a)chemistry.harvard.edu*. If you do not wish to receive any further correspondence from ACS Publications via email, send a blank email to * purge-acr_sept_spec_issue-5417395dd4f4a32f4a3e8d225639304add3d10c(a)listmanager1.acs.org *<purge-acr_sept_spec_issue-5417395dd4f4a32f4a3e8d225639304add3d10c(a)listmanager1.acs.org>

14 years, 3 months

[Aspuru-Guzik group list] GPU runs

by Roberto Olivares-Amaya

Hello: I am hoping to conduct some gpu runs in the coming days. It is likely that I will not be using all of them and I think it's good that they are filled up. If you see, though, that there are only a few gpu nodes available at the time of submission, could you please submit them to another queue? Thanks in advance and all the best for 2010! Sincerely, Roberto

14 years, 3 months

[Aspuru-Guzik group list] Google are now doing quantum search

by Man-Hong Yung

Some of you might know this already: http://googleresearch.blogspot.com/2009/12/machine-learning-with-quantum.ht… Regards, Man Hong

14 years, 4 months

[Aspuru-Guzik group list] Holiday Party at my house today from 10 PM to 2 AM

by Joel Yuen

Dear people, Some friends and I have decided to throw a party today to celebrate the end of the semester and the approach of the end of the year. For this purpose, we invite all the losers like us who are still enjoying the fantastic Bostonian weather to join us in this merry celebration !!! We'll have: *- Mexican Christmas fruit punch (hot drink). - Tostadas. - Empanadas (we need to get rid of the shells that we bought for the previous party). - Piñata breaking event (with candy and PG13 goodies in it). - Salsa and general Latin dancing lessons by Rogelio, the Latin Lover. - Dancing.* Since I have a flight at 5:30 AM, we'll have sharp Boston closing time, i.e., will kick everyone out by 2 AM, so that we have time to clean the apartment. Therefore, the appointment is anytime from *10 PM to 2 AM*. The address is: *57 Springfield St. Apt. 3 Somerville, MA 02143* (At Inman Square, two blocks from Ryles, the jazz club, and one block from Olé, the Mexican restaurant). My cell is: *857-753-7286* Feel free to *bring* additional *drinks/snacks*. Ah! Finally, there is also a complaint about how our parties are always sausage fests (obviously, not my complaint. If you can bring some easy men for me, please do so). So if possible, also bring your lady friends. Please *RSVP* so that we have a count on how many people we're expecting. Hope to see you all tonight! Joel. Unfortunately I have a flight at 5:30 AM so

14 years, 4 months

[Aspuru-Guzik group list] Jazz Brunch Sunday w/ Stephanie

by Anna B. Shin

Hi Group, Still in town? Not leaving for the holidays until next week or perhaps not at all? Do you like brunch? How about jazz? In any case, I'm hoping to get a group of us to go to Jazz Brunch at Johnny D's (http://www.johnnyds.com/) this Sunday at 11am. We will say goodbye to Stephanie as we consume hearty American breakfast foods while a live jazz band soothes our clogging arteries. Fun times! Johnny D's is located in Davis Square right across from the Davis T station. Please let Anna know if you can make it. Happy Friday, Anna

14 years, 4 months

[Aspuru-Guzik group list] TGIF clean up

by Leslie Vogt

Hi everyone, After the TGIF that our group organized last month, the trash barrels that held the kegs were not dumped out before being put back in the storage room. The combination of beer and melted ice got gross and moldy over the last few weeks ={ We need to clean these trash barrels out today so that Ricky and the facilities staff can use them tomorrow. I am waiting to hear if we can find a hose, but in the meantime, if you are willing to help for a few minutes this afternoon when we do have means to clean up, please let me know ASAP. Thanks, Leslie -- Leslie Vogt Aspuru-Guzik Group Chemistry and Chemical Biology Harvard University

14 years, 4 months

Re: [Aspuru-Guzik group list] FAS IT Support is responding to your support case (INC000000351756)

by J D Whitfield

To reserve rooms go to http://www.chem.harvard.edu/resources/calendars.php(you have to log in with your HUID) In order for you to view the room reservations, you will need to have to have an LSDIV account. If you already have an LSDiv account, you can logon to view any of the rooms listed below using your account info: CCB\yourusername and with your password. To request an LSDIV/CCB account go to the following link http://www.lsdiv.harvard.edu/hu_auth/account.php and log in with your HUID and PIN. Fill out the web form and a request for an LSDIV account will be submitted to the appropriate group. If you have any question please feel free to email support(a)lsdiv.harvard.eduor call 617-496-2727 JDW J. D. Whitfield Aspuru-Guzik Group Department of Chemistry and Chemical Biology Harvard University tel: 301-520-7847 web: aspuru.chem.harvard.edu/people/James_Whitfield

14 years, 4 months

[Aspuru-Guzik group list] Fwd: space issues

by Alan Aspuru-Guzik

Dear James, Sangwoo, Joel, Stephanie: See Below. James, Sangwoo and Joel would move into the Shakhnovich space until mid January when the Gordon office will be ready. Stephanie would move temporarily to our new space in the "Windows" desktop. A. Alán Aspuru-Guzik | Assistant Professor Harvard University | Department of Chemistry and Chemical Biology 12 Oxford Street, Room M113 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu ---------- Forwarded message ---------- From: Judy Morrison <morrison(a)chemistry.harvard.edu> Date: Mon, Dec 14, 2009 at 3:43 PM Subject: RE: space issues To: Eugene Shakhnovich <eugene(a)belok.harvard.edu>, "Alan Aspuru-Guzik @ aspuru.com" <alan(a)aspuru.com> Cc: Jerry Connors <connors(a)chemistry.harvard.edu>, Shimon Bershtein < bersht(a)fas.harvard.edu>, Lei Huang <leihuang(a)fas.harvard.edu>, "<>" < inberez(a)fas.harvard.edu>, "<>" <kutchuk(a)fas.harvard.edu>, Adrian Serohijos < serohij(a)fas.harvard.edu>, david_ran_tong(a)hotmail.com, Dima Lukatsky < lukatsky(a)fas.harvard.edu>, hepantan(a)fas.harvard.edu, Jiabin Xu < jiabinxu.harvard(a)gmail.com>, mheo(a)fas.harvard.edu, peiqiuchen(a)gmail.com, Sana Raoof <sraoof(a)fas.harvard.edu>, Scott Wylie <wylie(a)fas.harvard.edu>, zhang44(a)fas.harvard.edu Hi All, I marked the three desks available on a temporary basis for the Aspuru-Group with post-it-notes – one in M110, and 2 in M109. Lei Huang (the Shakhnovich Group systems administrator) will clear the spaces of the Shakhnovich group computers. Jerry Connors will get in touch with the technicians who will make the necessary arrangements for connecting the Aspuru-Guzik group computers. Alan – please let your group members know that they can move up tomorrow. Shakhnovich Group – you are copied on this email “FYI”. Thanks, Judy Judy Morrison Assistant to Professors Eugene Shakhnovich and Eric Heller Department of Chemistry and Chemical Biology Harvard University 12 Oxford. St., M-108 Cambridge, MA 02138 phone: (617) 495-8733 fax: (617) 384-9228 email: morrison(a)chemistry.harvard.edu ------------------------------ *From:* Eugene Shakhnovich [mailto:eugene@belok.harvard.edu] *Sent:* Monday, December 14, 2009 2:20 PM *To:* Alan Aspuru-Guzik @aspuru.com *Cc:* Jerry Connors; Judy Morrison; Shimon Bershtein *Subject:* Re: space issues OK. So if it works for you we should make this move ASAP (perhaps tomorrow). Judy: can you help with that - find temporary space for 3 people in our lab? Jerry: can you start installing the hood and other things sometime this week? Thanks to everybody! Eugene ________________________________ Professor Eugene Shakhnovich Department of Chemistry and Chemical Biology Harvard University 12 Oxford Street Cambridge MA 02138 617-495-4130 (v) 617-384-9228 (f) http://www-shakh.harvard.edu/ Administrative Assistant Judy Morrison morrison(a)chemistry.harvard.edu 617-495-8733 (v) 617-384-9228 On Dec 14, 2009, at 2:17 PM, Alan Aspuru-Guzik wrote: Dear Eugene, I think it is actually 3 people. (as a visiting student that is down there leaves by the end of week). I of course, I am glad to have them move upstairs, and also thankful for your offer of hosting them in your dry space for the few weeks it takes to open up Roy's office. The materials for Roy's office are outside in the hallway, so I hope "construction" starts soon. I also want to thank you for seeing me at 4.00 today. I am very interested in finding out what came back from the letters, Best, Alan Alán Aspuru-Guzik | Assistant Professor Harvard University | Department of Chemistry and Chemical Biology 12 Oxford Street, Room M113 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu On Mon, Dec 14, 2009 at 1:39 PM, Eugene Shakhnovich < eugene(a)belok.harvard.edu> wrote: Alan, We are eager to start new series of experiments for which we need part of our experimental space currently occupied by members of you group. I think we can temporarily (while Roy's space is being prepared for you) host them in our dry space (is it 2 people or more?) and in the meantime have the experimental space ready for our work. Could that work for you? Eugene ________________________________ Professor Eugene Shakhnovich Department of Chemistry and Chemical Biology Harvard University 12 Oxford Street Cambridge MA 02138 617-495-4130 (v) 617-384-9228 (f) http://www-shakh.harvard.edu/ Administrative Assistant Judy Morrison morrison(a)chemistry.harvard.edu 617-495-8733 (v) 617-384-9228

14 years, 4 months

[Aspuru-Guzik group list] Fwd: NERSC 2010 Allocation Award

by Alan Aspuru-Guzik

Dear all, We got 25,000 hours on the NERSC systems. Please make good use of them. Many of you (e.g. Justin) have been using the system recently. Please contact me if you want to use it (For example, Sigi, this could be a great resource for your latest calcualtions). Alan Alán Aspuru-Guzik | Assistant Professor Harvard University | Department of Chemistry and Chemical Biology 12 Oxford Street, Room M113 | Cambridge, MA 02138 (617)-384-8188 | http://aspuru.chem.harvard.edu ---------- Forwarded message ---------- From: <fverdier(a)lbl.gov> Date: Mon, Dec 14, 2009 at 1:37 PM Subject: NERSC 2010 Allocation Award To: aspuru(a)chemistry.harvard.edu Dear Alan Aspuru-Guzik, Your DOE Office, BES - Chemical Sciences, and NERSC are pleased to announce that you have received an Allocation Year 2010 award for your ERCAP request 83623, titled: "Computational design of novel organic photovoltaic materials with improved hole- and electron-transport properties.". AY 2010 runs from January 12, 2010 through January 10, 2011. Your MPP award is: 25,000 Cray XT4-equivalent MPP hours for repository m702 Your HPSS award is: 5,000 SRUs for repository m702 Please acknowledge NERSC in your publications of work resulting from the use of NERSC resources: "This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231." To add users to your repository click the "My Stuff" menu in NIM's top left main menu and select "Add/Revive User". More info on NIM is below. A good reference is the PI Guide to NIM: http://www.nersc.gov/nusers/accounts/nim/users_manual/forpis.php. If your project doesn't have space in the NERSC Global Filesystem but could benefit (e.g. your online storage requirements are over 5 gigabytes) see:http://www.nersc.gov/nusers/resources/NGF/ Repositories that haven't used significant amounts of time are adjusted periodically by transferring a part of the unused balance to the corresponding DOE Office reserve. See:http://www.nersc.gov/nusers/accounts/accounts.php#management If you have any questions about your award, please contact your DOE Allocation Manager. For contact information see: http://www.nersc.gov/nusers/accounts/allocations/off-prog-mon.php Information related to NERSC users, accounts, and allocations is available in the NERSC Information Management (NIM) system. You access NIM at http://nim.nersc.gov using your NERSC login name and NIM password (as you did to make your allocation request). Note that users new to NERSC are required to sign and return the Computer Use Policies form. No user account can be activated until this is done. The form is at: http://www.nersc.gov/nusers/accounts/usage.pdf Also note that it is against NERSC policy to share usernames and passwords; each user must have her or his own user account. See: http://www.nersc.gov/nusers/accounts/owners.php We rely on our website: http://www.nersc.gov/ for informing NERSC users of changes that occur as well as for general NERSC documentation. We also use email lists to inform users of changes. Some lists are created automatically for all active users; the most important communications are sent to these lists. We encourage you to join the NERSC Users Group email list, nug. See: http://www.nersc.gov/nusers/services/email-lists.php We look forward to working with you. If you have any questions, please contact the NERSC consultants via email (consult(a)nersc.gov) or telephone (1-800-66NERSC menu option 3, 1-510-486-8611). Sincerely, -- Francesca Verdier email: fverdier(a)lbl.gov Associate Manager, NERSC User Services phone: 510-486-7193

14 years, 4 months

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aspuru-list December 2009