aspuru-list May 2014

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31 participants
68 discussions

[Aspuru-Guzik group list] Fwd: Invitation to contribute to Structural Dynamics - No publications costs for the first 50 accepted papers!

by Alan Aspuru-Guzik

Dear group members, Please see the very interesting invitation from Majed Chergui, might be good for some of our dynamics projects :) 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: Majed Chergui <structural-dynamics-editors(a)aip-info.org> Date: Thu, May 8, 2014 at 10:50 AM Subject: Invitation to contribute to Structural Dynamics - No publications costs for the first 50 accepted papers! To: "aspuru(a)chemistry.harvard.edu" <aspuru(a)chemistry.harvard.edu> Dear Colleagues, You may have heard of the newly launched journal *Structural Dynamics*,<https://urldefense.proofpoint.com/v1/url?u=http://aip-info.org/1ZJX-2FPT0-G…> published jointly by AIP Publishing (AIPP) and the American Crystallographic Association (ACA). As one of the leading figures in this field, I am writing to invite you to submit an article to *Structural Dynamics*<https://urldefense.proofpoint.com/v1/url?u=http://aip-info.org/1ZJX-2FPT0-G…>. The first fifty accepted papers will be published free of charge. We would be delighted to receive an article from you and hope to count your paper among the first fifty! *Structural Dynamics <https://urldefense.proofpoint.com/v1/url?u=http://aip-info.org/1ZJX-2FPT0-G…> *is aimed at capitalizing on the recent developments of experimental and theoretical advances for the study of electronic and/or geometric structure and their evolution in a wide variety of systems (chemical, biological, condensed matter). It provides a forum for scientists working on the development, implementation and use of tools such as: Synchrotrons, X-ray free electron lasers, laboratory-based sources of ultrashort VUV to X-ray pulses, sources of ultrashort electron pulses (incl. MeV electron guns), molecular dynamics simulations, quantum-chemical calculations, etc. Experimental methods include: X-ray and electron diffraction and scattering, X-ray absorption and emission spectroscopy, RIXS, EELS, coherent diffractive imaging, multidimensional spectroscopies (IR, visible, UV), and photoelectron spectroscopies. The journal has already received high quality submissions from leading researchers, several of which are published or about to be published. They already cover much of the fields, techniques and methods of structural dynamics mentioned above. Please feel free to contact me at majed.chergui(a)epfl.ch<majed.chergui@epfl.ch?subject=Structural+Dynamics+:+Invitation+to+Contribute>or Grace Chik, Structural Dynamics Journal Manager at gchik(a)aip.org<gchik(a)aip.org?subject=Structural+Dynamics-Invitation+to+Contribute>if you have questions. With best regards, Majed Chergui Editor-in-Chief, *Structural Dynamics*<https://urldefense.proofpoint.com/v1/url?u=http://aip-info.org/1ZJX-2FPT0-G…> majed.chergui(a)epfl.ch Unsubscribe from this newsletter<https://urldefense.proofpoint.com/v1/url?u=http://aip-info.org/1ZJX-2FPT0-3…> 2 Huntington Quadrangle, Melville, NY 11747

9 years, 12 months

[Aspuru-Guzik group list] Fwd: [ PSI-K ] Leader of a Max Planck Research Group on Ab initio Computation of Novel Materials

by Alan Aspuru-Guzik

Dear postdocs, A position definitely worth considering. 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: PSI-K <psik-coord(a)dl.ac.uk> Date: Thu, May 8, 2014 at 9:00 AM Subject: [ PSI-K ] Leader of a Max Planck Research Group on Ab initio Computation of Novel Materials To: PSI-K <psik-coord(a)dl.ac.uk> An announcement has been added in the "PSI-K" site at PSI-K ( http://cselnx9.dl.ac.uk:8080/portal) Subject: Leader of a Max Planck Research Group on “Ab initio Computation of Novel Materials” Category: Event From: Psi-k Coordinator Date: 08-May-2014 14:00 Message: The Max-Planck-Institute for Solid State Research invites applications for the position as Leader of a Max Planck Research Group on “Ab initio Computation of Novel Materials” The applicant is assumed to be a recognized researcher with excellent knowledge of condensed-matter theory and working experience with ab initio computation of the structure, dynamics, and electronic properties of novel materials. Of particular interest are systems with strongly correlated electrons and nanostructured materials. The appointment will be for 5 years. An extension is possible after a successful evaluation. Remuneration will be paid at the associate professor level (W2) with all fringe benefits of the German public sector. The position includes an independent budget for personnel, running costs, and investment, office space for students andpostdocs, and use of the research infrastructure of the institute. The Max Planck Gesellschaft seeks to increase the number of women in those areas where they are underrepresented and therefore explicitly encourages women to apply. The Max Planck Gesellschaft is committed to employing more disabled individuals and especially encourages them to apply. Your application should include a CV, a list of publications and invited talks, a summary of scientific achievements, and references. For further inquiries, please contact Dr. Michael Eppard ( m.eppard(a)fkf.mpg.de). Please send your application by July 30, 2014 to: Max Planck Institute for Solid State Research Managing Director Heisenbergstr. 1 D-70569 Stuttgart, Germany Attachments: MPI_Festkoerperforschung.pdf<http://cselnx9.dl.ac.uk:8080/access/content/attachment/9e912646-383c-4de9-8…> ---------------------- This automatic notification message was sent by PSI-K ( http://cselnx9.dl.ac.uk:8080/portal) from the PSI-K site. You can modify how you receive notifications at My Workspace > Preferences.

9 years, 12 months

[Aspuru-Guzik group list] Today - Prof. Alain Aspect - HQOC/ITAMP Joint Quantum Sciences Seminar

by Hamilton, Joan

HQOC/ITAMP Joint Quantum Sciences Seminar Wednesday, May 7, 2014 4:00 PM, Jefferson 250 Prof. Alain Aspect, Institut d'Optique, Palaiseau Weak and Strong Localizations of Ultra-Cold Atoms: Breaking the Time Reversal Symmetry Anderson localization is one of the difficult problems of condensed matter physics that can be simulated with ultra-cold atoms. After recalling some results about 1D and 3D Anderson localization and Coherent Back Scattering (the effect responsible for weak localization), I will describe a new experiment showing how breaking time reversal symmetry affects localization. Nathalie de Leon, Postdoc, Lukin Lab Quantum Optics in the Solid State with Diamond Nanophotonics. Postdoc Presentation begins at 4:00 PM Refreshments are served from 4:10-4:30 PM Guest Presentation begins at 4:30 PM Joan Hamilton Faculty Assistant to Profs. Greiner and Lukin HQOC Laboratory Administrator HUCTW Local Union Representative Harvard University Department of Physics 17 Oxford Street Cambridge, MA 02138 P: (617) 496-2544 F: (617) 496-2545

9 years, 12 months

[Aspuru-Guzik group list] Fwd: [ PSI-K ] Associate professorship in Computational Chemistry at the Scuola Normale Superiore, Pisa

by Xavier Andrade

---------- Forwarded message ---------- From: "PSI-K" <psik-coord(a)dl.ac.uk> Date: May 7, 2014 3:59 AM Subject: [ PSI-K ] Associate professorship in Computational Chemistry at the Scuola Normale Superiore, Pisa To: "PSI-K" <psik-coord(a)dl.ac.uk> Cc: An announcement has been added in the "PSI-K" site at PSI-K ( http://cselnx9.dl.ac.uk:8080/portal) Subject: Associate professorship in Computational Chemistry at the Scuola Normale Superiore, Pisa Category: Job From: Lorenzo Cioni Date: 07-May-2014 08:58 Message: The *Scuola Normale Superiore* (SNS) invites expressions of interest from qualified Chemists in the field of *Computational Chemistry*, and announces the opening of one position in its Classe di Scienze, at the associate professor level. The SNS looks for candidates with a proven record of achievements and a clear potential to widen and strenghten the research skills already available with special reference to multi-scale methods, many-body techniques, quantum dynamical models, or stochastic approaches. At the same time the candidate is expected to contribute to the teaching of Computational Chemistry at the graduate and undergraduate level. As a result of this enquiry, SNS will decide whether or not to fill the position, and the suitable contract to offer or procedure to activate (towards a tenured or temporary appointment). *Expressions of interest should be addressed to* *Prof. Luigi Ambrosio* Preside della Classe di Scienze Scuola Normale Superiore Piazza Cavalieri 7 I-56126 Pisa Italy or email applications are welcome to the address classi(a)sns.it, writing *COCH * in the subject field. Deadline for the receipt of applications: *June 15, 2014.* Applications should include a CV, all relevant information about the applicant and his/her current research interests. ---------------------- This automatic notification message was sent by PSI-K ( http://cselnx9.dl.ac.uk:8080/portal) from the PSI-K site. You can modify how you receive notifications at My Workspace > Preferences.

9 years, 12 months

[Aspuru-Guzik group list] ITAMP topical lunch discussion: Friday, May 9 @ 12:00

by tony.lee＠cfa.harvard.edu

ITAMP Topical Lunch Discussion Date: FRIDAY, May 9 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*: Brendan McLaughlin (Queen's University of Belfast) *Title: *Valence and inner-shell photoionization of trans-Fe and light atomic elements for astrophysical applications Abstract is attached

9 years, 12 months

Re: [Aspuru-Guzik group list] Lunch with Robert A. DiStasio Jr.

by Martin Blood-Forsythe

Dear colleagues, Below you will find the abstract for Dr. DiStasio's ITAMP/CCB seminar. The lunch spots are now full. Best wishes, -Martin *The Microscopic Structure, Equilibrium Density, and Local Environment of Liquid Water* Robert A. DiStasio Jr. Department of Chemistry, Princeton University, Princeton, NJ 08544 CfA, Phillips Auditorium, 60 Garden Street, 2-3pm, Monday, May 12th. In this work, we have performed extensive density functional theory (DFT) based ab initio molecular dynamics (AIMD) simulations of liquid water at ambient conditions in both the canonical (NVT) and isothermal-isobaric (NpT) ensembles to investigate the individual and collective importance of exact exchange, non-local van der Waals (dispersion) interactions, and nuclear quantum effects on the structural properties of liquid water. AIMD simulations which systematically account for these effects result in structural properties (like the oxygen-oxygen radial distribution function) which are in excellent agreement with experiment and a liquid water having an equilibrium density within a few percent of the experimental value of approximately 1 g/cm3. A detailed analysis of the local environment in ambient liquid water has revealed that individual water molecules naturally fluctuate between spatially high- and low-density environments and the corresponding inherent potential energy surface (IPES) is bimodal, consistent with the existence of polymorphism in the amorphous phases of water. With these findings, the methodology presented herein overcomes the well-known limitations of semi-local DFT and provides a detailed and accurate microscopic description of ambient liquid water. On Mon, May 5, 2014 at 12:05 PM, Martin Blood-Forsythe < martin.bloodforsythe(a)gmail.com> wrote: > Hello dear colleagues, > > Next Monday (May 12th), we'll be hosting the ITAMP speaker Robert DiStasio > from Princeton University. He's done some excellent work on non-bonded > interactions in DFT, particularly in many-body dispersion corrections and > in simulating liquid water. > > I need 3 volunteers for a lunch discussion from 12-1pm in the Division > room. > > I'll send along Dr. DiStasio's abstract soon. His talk will be at the > CfA, Phillips Auditorium, 60 Garden Street, 2-3pm. > > Best wishes, > Martin >

10 years

[Aspuru-Guzik group list] Free black vinyl couch-bed with 3 storage drawers

by Aspuru

Dear group members, Dori and I are rearranging furniture at home and will not need this couch-bed anymore. It cost us originally 500 back in the bay area circa 2005. We used to have it in our living room when I was a postdoc. It is well preserved and has great storage drawers. It is *free* to the first group member that agrees to come to my house (Cambrigeport) and take it away before next Saturday when we have other furniture come in. It is great as a guest bed! I will send another picture of it in the next message. Again, first come, first-serve. Alan Aspuru-Guzik Associate Professor Harvard University http://aspuru.chem.harvard.edu Sent from my mobile. Please pardon any typos.

10 years

[Aspuru-Guzik group list] FYI

by Alan Aspuru-Guzik

Dear Machine-learning afficionados, See this below, http://www.ipam.ucla.edu/programs/ml2015/ Talk to me about it, but as you can imagine, strongly related to the Samsung project and related efforts. 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

10 years

[Aspuru-Guzik group list] Lunch with Robert A. DiStasio Jr.

by Martin Blood-Forsythe

Hello dear colleagues, Next Monday (May 12th), we'll be hosting the ITAMP speaker Robert DiStasio from Princeton University. He's done some excellent work on non-bonded interactions in DFT, particularly in many-body dispersion corrections and in simulating liquid water. I need 3 volunteers for a lunch discussion from 12-1pm in the Division room. I'll send along Dr. DiStasio's abstract soon. His talk will be at the CfA, Phillips Auditorium, 60 Garden Street, 2-3pm. Best wishes, Martin

10 years

[Aspuru-Guzik group list] Goodies courtesy of Christoph

by Marlon Cummings

Popcorn, chips, nuts -- all in the big office. Thanks Christoph!! -------------- Marlon G. Cummings Lab Manager, Aspuru-Guzik Group Mallinckrodt M112 Department of Chemistry and Chemical Biology Harvard University 12 Oxford Street Cambridge, MA 02138 617-496-9964 617-496-9411 (fax) http://aspuru.chem.harvard.edu/

10 years

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aspuru-list May 2014