aspuru-list October 2011

aspuru-list@lists.fas.harvard.edu

24 participants
60 discussions

[Aspuru-Guzik group list] Fwd: departmental physical chemistry seminar on 10/21

by Anna B. Shin

Anna B. Shin Laboratory Administrator | Aspuru-Guzik Research Group Department of Chemistry and Chemical Biology | Harvard University 12 Oxford Street | Cambridge, MA 02138 617.496.9964 office | 617.694.9879 cell | 617.496.9411 fax http://aspuru.chem.harvard.edu/ <https://mail.google.com/mail/u/0/?ui=2&ik=e7480c62f0&view=att&th=12eee19970…> ---------- Forwarded message ---------- From: Amy Sutton <asutton(a)fas.harvard.edu> Date: Wed, Oct 19, 2011 at 3:56 PM Subject: departmental physical chemistry seminar on 10/21 To: Judy Morrison <morrison(a)chemistry.harvard.edu>, Marina DiDonato-McLaughlin <marina(a)seas.harvard.edu>, Jeff Creson < creson(a)chemistry.harvard.edu>, purvang(a)cmliris.harvard.edu, mlegrand(a)gmwgroup.harvard.edu, anna(a)chemistry.harvard.edu, stanhope(a)huarp.harvard.edu, "Schaal, Tracey" <schaal(a)chemistry.harvard.edu>, kilroy(a)chemistry.harvard.edu, howard(a)chemistry.harvard.edu Hi, could you please forward this to your groups? We've got another two physical chemists giving talks for the Friday seminar this week. 12:30 Friday 10/21 in the Pfizer lecture hall Hohjai Lee, "Mapping Nanomagnetic Fields Using a Radical Pair Reaction" Shasha Chong, "Single-molecule Studies of Allostery Through DNA" Pizza will be served afterward! Thanks! Amy.

12 years, 6 months

[Aspuru-Guzik group list] Ph.D. defense, Wed. 2pm, M239

by Leslie Vogt

Hello Aspuru-Guzikians, I'd like to invite you all to my dissertation defense on Wednesday, Oct. 19 at 2pm. The presentation will be held in the Whitesides group room (M239 -- 1 flight up the main stairs and all the way to the right). It's been great to work with you all and I would be happy to have you at my presentation. My title and abstract are below. Leslie -- Leslie Vogt Aspuru-Guzik Group Chemistry and Chemical Biology Harvard University * * *Electronic structure predictions for properties of organic materials* * * Electronic structure calculations of organic molecules are an important set of tools to gain understanding of molecular structures. This thesis presents two separate contributions to applying quantum chemistry to organic molecules. In the first section, the computational cost of a post-Hartree-Fock method is improved for large molecules by using graphical processing units. In this work, the resolution-of-the-identity second-order Moller-Plesset perturbation theory (RI-MP2) algorithm was adapted to send the large matrix multiplication steps to be run on a graphics co-processor. As a result, the calculations were performed up to 15x faster than a standard implementation for large molecules such as taxol. In the second section of the thesis, density functional theory is used to predict the molecular dipole moments of molecules that form self-assembled monolayers (SAMs) on metal surfaces. The dipole moment of the molecule that is aligned perpendicular to the surface in a SAM changes the work function of the surface. The calculated dipole moments correlate with the current density measured for the junctions by experimental collaborators. This result holds for a series of alkane chains with even and odd numbers of carbons and for molecules that have an amide group substituted for an ethylene unit.

12 years, 6 months

[Aspuru-Guzik group list] Fwd: [ PSI-K ] Ab-initio research staff positions at BOSCH Research - Energy Storage and Conversion - Cambridge, MA

by Aspuru

Alan Aspuru-Guzik Associate Professor Harvard University http://aspuru.chem.harvard.edu Sent from my mobile. Please pardon any typos. Begin forwarded message: > Resent-From: <aspuru(a)chemistry.harvard.edu> > From: PSI-K <psik-coord(a)dl.ac.uk> > Date: October 17, 2011 10:40:03 PM EDT > To: PSI-K <psik-coord(a)dl.ac.uk> > Subject: [ PSI-K ] Ab-initio research staff positions at BOSCH Research - Energy Storage and Conversion - Cambridge, MA > > An announcement has been added in the "PSI-K" site at PSI-K (http://cselnx9.dl.ac.uk:8080/portal) > > > Subject: Ab-initio research staff positions at BOSCH Research - Energy Storage and Conversion - Cambridge, MA > > Category: Job > > From: Boris Kozinsky > > Date: 18-Oct-2011 03:39 > > Message: > > > > Ab-initio research staff positions at Bosch Research > Energy Storage and Conversion > > Bosch Research North America is hiring computational physicists and chemists in the field of ab-initio modeling of materials for energy applications to join our Cambridge, MA office located adjacent to the MIT campus. The candidate will become a member of the global team that works to develop new first-principles atomistic simulation techniques, and to apply and automate them to enable rational discovery and design of next-generation materials. Our growing team consists of recent graduates from the top research groups in US and was recently awarded several US DOE and NSF grants, to support experimental efforts on energy applications, with strong focus on high technological impact. We are proud sponsors of the MIT Energy Initiative and work closely with the leading and experimental and theoretical groups at MIT, Stanford, Berkeley, LBNL, EPFL, ICAMS and leading industrial partners. We strongly encourage high-impact publications and patent applications. Research directions include: > > · Fundamental investigations of thermal and electronic transport in thermoelectric materials for waste heat recovery (in collaboration with MIT and Stanford) > · Redox reaction and electron transfer mechanisms and catalyst design for electrochemical flow batteries to enable grid-scale energy storage to support intermittent renewable energy sources (in collaboration with LBNL) > · Reaction mechanisms, chemical design and ab-initio spectroscopy of components for reversible Li-air batteries to enable long-range electric vehicles > · Li-ion transport and stability optimization of electrodes and electrolytes, towards designing higher-energy intercalation batteries (in collaboration with MIT) > · Optical spectra and excited state energy transfer in photovoltaic materials and organo-metallic complexes for light upconversion (in collaboration with Stanford) > · Quantum-level electronic and optical effects in low-dimensional nanostructures for sensor and energy applications > > To apply send a CV to 61999-CS-1346(a)boschresearch.hrmdirect.com > > For a small sample of our recent modeling work see: > 1. J. Garg et al, “Role of Disorder and Anharmonicity in the Thermal Conductivity of Silicon-Germanium Alloys: A First-Principles Study,” Phys. Rev. Lett, 106, 045901 (2011). > 2. R. Armiento et al, “Screening for high-performance piezoelectrics using high-throughput density functional theory,” Phys. Rev. B, 84, 014103 (2011) > 3. R. Sanchez-Carrera and B. Kozinsky, “First-principles spectroscopic characterization of rechargeable Li/O2 batteries”, 220th ECS Meeting (2011), online. > 4. P.Albertus et al, “Identifying Capacity Limitations in the Li/Oxygen Battery Using Experiments and Modeling”, J. Electrochem. Soc. 158, A343 (2011) > 5. D. Wee, B. Kozinsky, N. Marzari, & M. Fornari, “Effects of filling in CoSb3: Local structure, band gap, and phonons from first principles”, Phys. Rev. B, 81, 045204 (2010). > > > > Attachments: > Bosch_research_ab-initio_2011.pdf > > ---------------------- > 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.

12 years, 6 months

[Aspuru-Guzik group list] MIT Talk.

by Alan Aspuru-Guzik

Dear Group, The talk at MIT of mine is tomorrow. If you come, feel free to come if you want, and make suggestions on how to improve it. http://mit.edu/chemistry/www/news/physical.html Alán Aspuru-Guzik | Associate 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 | http://about.me/aspuru

12 years, 6 months

[Aspuru-Guzik group list] [qip] Tuesday October 18

by Edward Farhi

Hi Quanta We will meet on Tuesday at 11:00 in 6-310. Salvatore Mandra will tell us about what he has been up to. Best, Eddie ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: Edward Farhi Cecil and Ida Green Professor of Physics Director Center for Theoretical Physics Massachusetts Institute of Technology 6-300 Cambridge MA 02139 617 253 4871 ::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::::: _______________________________________________ qip mailing list qip(a)mit.edu http://mailman.mit.edu/mailman/listinfo/qip

12 years, 6 months

[Aspuru-Guzik group list] [Aspuru-meetings-list] Group meeting by Alejandro tomorrow

by Joel Yuen

When: Monday October 17 from 2:00 to 3:00 PM Where: Cabot Division Room at Mallinckrodt What: Alejandro is up for group meeting: "Part 1. Two-dimensional fluorescence spectroscopy to study excitonically coupled chromophores Part 2. Update on experimental efforts for lattice protein folding on quantum annealing devices" -- Joel Yuen-Zhou PhD candidate in Chemical Physics Harvard University CCB, 12 Oxford St. Mailbox 107, Cambridge, MA, USA. _______________________________________________ Aspuru-meetings-list mailing list Aspuru-meetings-list(a)lists.fas.harvard.edu https://lists.fas.harvard.edu/mailman/listinfo/aspuru-meetings-list

12 years, 6 months

[Aspuru-Guzik group list] Fwd: [Squintworkshop] Tenure-track faculty position in quantum information theory at the University of New Mexico

by Aspuru

12 years, 6 months

[Aspuru-Guzik group list] Fwd: [ PSI-K ] PASI: Computational Materials Science for Energy Conversion and Generation

by Aspuru

Anybody interested in applying? Alan Aspuru-Guzik Associate Professor Harvard University http://aspuru.chem.harvard.edu Sent from my mobile. Please pardon any typos. Begin forwarded message: > Resent-From: <aspuru(a)chemistry.harvard.edu> > From: PSI-K <psik-coord(a)dl.ac.uk> > Date: October 14, 2011 10:37:20 PM EDT > To: PSI-K <psik-coord(a)dl.ac.uk> > Subject: [ PSI-K ] PASI: Computational Materials Science for Energy Conversion and Generation > > An announcement has been added in the "PSI-K" site at PSI-K (http://cselnx9.dl.ac.uk:8080/portal) > > > Subject: PASI: Computational Materials Science for Energy Conversion and Generation > > Category: Event > > From: Valeria Ferrari > > Date: 15-Oct-2011 03:37 > > Message: > > > > It is a pleasure to announce a Pan American Advanced Studies Institute (PASI) on Computational Materials Science for Energy Conversion and Generation to be held in Santiago, Chile from January 9-20, 2012. This workshop focuses on training young researchers (graduate students and post-docs) on simulation techniques with energy research applications. As part of the workshop, we will provide lectures on density functional theory and calculations using Quantum Espresso. > > Full details below for those interested. The registration deadline is Oct. 21, 2011. We will be providing travel support for participants. Please note that due to the terms of the NSF grant, the participants must be researchers working in North or South America. > > Best regards, > > Organizing Committee > > > > Computational Materials Science for Energy Conversion and Generation > > Pan-American Advanced Studies Institute > > January 9-20, 2012 > > Santiago, Chile – Pontifica Universidad Catolica de Chile > > http://www.cnf.cornell.edu/<wbr></wbr>cnf_pasi2012.html > > Registration Deadline: Oct. 21, 2011 > > Travel funding available for participants > > Overview > > This workshop will provide young researchers (graduate students and post-docs) from across the Americas with lectures and hands-on tutorials on computational material science for energy applications. Participants will also give presentations on their own research and work together in collaborative teams on challenge projects. This two week workshop provides a unique opportunity to develop international connections and collaborations. > > Energy Topics include: > > Thermoelectrics (electronic and thermal transport), Battery Design Optimization , Structure Searches for New Materials, Piezoelectric Energy Harvesting, Nanophotonics for Solar Energy Applications, Catalysis Design > > Code Tutorials in: Density functional theory (Quantum Espresso, Siesta, OpenMX), Molecular dynamics (LAMMPS), Photonics (MEEP, MPB), Multiphysics (Elmer), and more > > Registration Info: The registration procedure is available on the PASI website. All qualifying participants will receive travel and expenses support to attend the workshop. Applicants must be doing research in a country in North or South America. There are limited spots so please apply early. > > Registration Deadline: October 21, 2011 > > Questions?: Please contact the workshop organizers Derek Stewart (derek.stewart(a)cornell.edu) or Richard Hennig (rhennig(a)cornell.edu) > > Funding: This workshop is made possible through generous support from the National Science Foundation, U.S. Department of Energy, the Office of Naval Research Global (ONRG), the International Center for Materials Research (ICMR), and the National Nanotechnology Infrastructure Network (NNIN). > > > > > ---------------------- > 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.

12 years, 6 months

[Aspuru-Guzik group list] [Aspuru-meetings-list] AMP Seminar Wednesday October 19, Magic, precise, and electroweak, Andrei Derevianko (Univ. of Nevada, Reno)

by James F. Babb

Please join us for an informal seminar sponsored by the Atomic and Molecular Physics Division and ITAMP, Harvard-Smithsonian Center for Astrophysics. (Complete schedule at http://www.cfa.harvard.edu/amp/events.html) 2:00 PM Wednesday October 19, 2011 Pratt Conference Room 60 Garden St., Cambridge, MA 02138 Magic, precise, and electroweak Andrei Derevianko (Physics Department, University of Nevada, Reno) Precision timepieces are marvels of human ingenuity. Over the past half-a-century, precision time-keeping has been carried out with atomic clocks. I will review a novel and rapidly developing class of atomic clocks, optical lattice clocks. At their projected accuracy level, these would neither lose nor gain a fraction of a second over estimated age of the Universe. In other words, if someone were to build such a clock at the Big Bang and if such a timepiece were to survive the 14 billion years, the clock would be off by no more than a mere second. In the second part of my talk I will overview atomic searches for new physics beyond the Standard Model of elementary particles. I will report on a refined analysis of table-top experiments on violation of mirror symmetry in atoms that sets new constraints on a hypothesized particle, the extra Z-boson. Our raised bound on the Z' masses improves upon the Tevatron results and carves out a lower-energy part of the discovery reach of the Large Hadron Collider. _______________________________________________ Aspuru-meetings-list mailing list Aspuru-meetings-list(a)lists.fas.harvard.edu https://lists.fas.harvard.edu/mailman/listinfo/aspuru-meetings-list

12 years, 6 months

[Aspuru-Guzik group list] Fwd: Quantum Physics Letters

by sarah mostame

---------- Forwarded message ---------- From: <heleuch(a)pks.mpg.de> Date: Fri, Oct 7, 2011 at 2:21 PM Subject: Quantum Physics Letters Dear Colleagues I would like to invite you to submit a paper in Quantum Physics Letters. http://www.naturalspublishing.com/qpl/ Quantum Physics Letters (QPL)is an international journal dedicated to rapid publication of the highest quality short papers, regular papers, expository papers and review papers. QPL is a journal of quantum physics reporting research on Theoretical, Applied and Experimental Quantum Physical phenomena as well as new concepts. The journal publishes 3 issues annually and accepts papers through peer review by professional colleagues in the relevant fields. Research papers from the following area are accepted but not restricted: -Atomic and Molecular Physics -Condensed Matter Physics -Quantum Statistical Physics -Mathematical methods in Quantum Physics -Quantum Information -Quantum Optics -Quantum Chemistry -Quantum Biology -Quantum Field Theories -String Theory -Nuclear Physics -High Energy Physics -Quantum Gravity -Quantum Chaos -Quantum Groups -Superconductivity -Quantum Geometry -Semi-Classical and Quantum Plasma Physics -Quantum Fluids -Quantum Complex Systems -Nanotechnology -Quantum Critical Phenomena -Quantum Electronics -Quantum Game Theory and Quantum Finance The goal of this journal is to provide a platform for scientists and academicians all over the world to promote, share, and discuss various new issues and developments in different areas of quantum physics. ------------------- Editorial Board: http://www.naturalspublishing.com/qpl/Editorial_Board.htm ------------------- Editorial Board Y. Rostovtsev University of North Texas , USA D. Lidar University of Southern California , USA S. Kais Purdue University , USA F. Benatti University of Trieste, Italy A. Messina Universiti Palermo ViaArchirafi , Italy A. R. McGurn Western Michigan University, U.S.A. P. Ziesche Max Planck Institute for the Physics of Complex systems, Germany S. Furuichi Nihon University, Japan S. Mandal Department of Physics, Santiniketan , India -------- Managing Editor H. Eleuch ----------- + All manuscripts must be prepared in English. + Review paper is warmly welcome. + Submit your paper via online submission system paper submission. http://www.naturalspublishing.com/qpl/submit.htm Best Regards H. Eleuch

12 years, 6 months

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aspuru-list October 2011