aspuru-list July 2012

aspuru-list@lists.fas.harvard.edu

13 participants
28 discussions

[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.

9 years, 11 months

[Aspuru-Guzik group list] Machine Learning for Organic Chemistry

by Jacob Sanders

Dear group, Perhaps this blog post, along with the two papers it references, might be of interest to the people in the group working on machine learning in synthetic organic chemistry. The link is here: http://pipeline.corante.com/archives/2012/07/31/synthetic_chemistry_the_ris… Cheers, Jacob

11 years, 8 months

[Aspuru-Guzik group list] Raman spectra of benzenethiol

by Semion Saikin

Hi guys, Our colleague from Lincoln Lab, Roshi Aggarwal, has very nice Raman spectra of neat benzenethiol with high frequency resolution and wants to compare them with spectra calculated from TD-DFT. Does anybody wants to do this? The tricky thing is that the spectra aren't in gas phase, so single-molecule calculations wouldn't work. One probably need to do MD and then DFT. That maybe a reasonable paper with an experimentalist. Semion ******************************************** 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, 8 months

[Aspuru-Guzik group list] Welcome Cynthia!

by Alan Aspuru-Guzik

Dear group members, Cynthia Chew just joined the group as our new assistant. Feel free to stop by and say hi to her! I will bring her to the next group meeting for you to meet her as well. She is answering the aspuru.staff and aspuru.assistant e-mail addresses. Best, Alan 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

11 years, 8 months

[Aspuru-Guzik group list] Alejandro + Jacob K farewell cake-off

by Anna B. Shin

Dear Group, Please stop by the kitchenette at 5:30pm today for a piece of gluten-rich or gluten-free cake in honor of Alejandro and Jacob K who are taking the next step in their careers! Best, Anna 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/<http://?ui=2&ik=e7480c62f0&view=att&th=12eee19970eeefe4&attid=0.0.2&disp=emb&zw>

11 years, 9 months

[Aspuru-Guzik group list] special group meeting this Monday

by Ryan Babbush

Dear Group, On Monday at 2pm in the Division Room Dr. Gian Giacomo Guerreschi, a postdoc candidate visiting our group, will be presenting a special group meeting. His abstract is given below. Quantum and classical control of radical pair reactions in solution ======================= The yield of chemical reactions involving intermediate radical pair is influenced by magnetic fields well beyond the levels expected from energy considerations. This dependence can be traced back to the microscopic dynamics of electron spins and constitutes the basis of the chemical compass. In addition, the radical-pair mechanism is one of the two main hypotheses to explain the navigability of animals in weak magnetic fields, enabling, e.g., birds to see Earth's magnetic field. Here, we study the role of radical-pair entanglement in this mechanism and show how quantum control can be used to either enhance or reduce the performance of a chemical compass. Furthermore, we propose a new experimental approach based on molecular photoswitches to achieve control on the kinetics of the chemical reaction and to allow short-time resolution of the spin dynamics. Our proposals enable experiments to test some of the standard assumptions of the radical pair model and improve the sensitivity of chemical magnetometers by two orders of magnitude. -- 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

11 years, 9 months

[Aspuru-Guzik group list] Fwd: [ PSI-K ] Two lectureships in Physics

by Alan Aspuru-Guzik

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 ---------- Forwarded message ---------- From: PSI-K <psik-coord(a)dl.ac.uk> Date: Tue, Jul 24, 2012 at 11:25 AM Subject: [ PSI-K ] Two lectureships in Physics 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: Two lectureships in Physics Category: Job From: Paul Strange Date: 24-Jul-2012 16:25 Message: The School of Physical Sciences at the University of Kent, Canterbury, UK is advertising two lectureships in Physics. The purpose of these roles is to conduct research of an internationally competitive standard and to provide Physics teaching to both undergraduate and taught postgraduate students within the School. It is anticipated that the successful candidates will work in areas which will fit into or extend the activities of the current research groups, Applied Optics, Astrophysics and Planetary Science, Forensic Science, and Functional Materials. Closing date for applications: 17 Aug 2012 Interviews are to be held: 07 Sep 2012 For further details please go to: http://www.kent.ac.uk/jobs/ ---------------------- 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.

11 years, 9 months

[Aspuru-Guzik group list] Fwd: [ PSI-K ] Two Lectureships in Chemistry

by Alan Aspuru-Guzik

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 ---------- Forwarded message ---------- From: PSI-K <psik-coord(a)dl.ac.uk> Date: Tue, Jul 24, 2012 at 11:37 AM Subject: [ PSI-K ] Two Lectureships in Chemistry 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: Two Lectureships in Chemistry Category: Job From: Paul Strange Date: 24-Jul-2012 16:37 Message: The School of Physical Sciences at the University of Kent, Canterbury, UK is seeking to appoint two Lecturers in Chemistry where conducting Chemistry research at an internationally competitive level is a key duty. The post holders will provide teaching to both undergraduate and taught postgraduate students within the School and supervise postgraduate research students, and in particular, will assist in the launch of the new Chemistry Undergraduate degree. The successful candidates will join the Functional Materials research group. The work in this group is currently focussed around three main themes: Amorphous and Nanostructured Solids – the synthesis, characterisation, and modelling of crystals, nanocrystals, sol-gels and glasses; Soft Functional Materials – the synthesis, characterisation and application of organic and macromolecular materials; and Theory and Modelling of Materials - first principles modelling of rare earth materials, carbon nanotubes, and oxides, classical modelling of ionic solids, modeling of disordered structure and strong-correlations theory. Website: http://www.kent.ac.uk/physical-sciences/research/fmg/index.html Closing date for applications: 17 August 2012 Interviews are to be held: 6 September 2012 For further details please go to http://www.kent.ac.uk/jobs/ ---------------------- 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.

11 years, 9 months

[Aspuru-Guzik group list] Special P-Chem Seminar for Group Meeting

by Ryan Babbush

Hello Everyone, This week our lab is hosting Professor Gregory Beran of UC Riverside for a P-Chem seminar instead of having group meeting. This seminar will be in the Pfizer lecture hall at 2:00, our usual time. An abstract is provided below. What: Group meeting in the form of a P-Chem seminar given by Professor Gregory Beran Where: Pfizer Lecture Hall When: 2pm on Friday Predicting Molecular Crystal Structures and Properties with Quantum Chemistry ================================================================= Molecular crystal structure affects the bioavailability of pharmaceuticals, the charge carrier efficiency of organic semiconductors, the products of solid-state reactions, and the explosive performance of energetic materials. Because different packing arrangements, or polymorphs, are often very close in energy, predicting molecular crystal properties from first principles is extremely difficult. We have developed a new, fragment-based quantum/classical hybrid model that makes it possible to apply high-level electronic structure methods to molecular crystal structure prediction. This model treats intramolecular effects and short-range pairwise intermolecular interactions quantum mechanically, while longer-range and many-body interactions are approximated classically. This model makes it possible reproduce experimental crystal structures and to predict small-molecule crystal lattice energies to within experimental accuracy. We will examine its performance in interesting polymorphic crystals such as aspirin and oxalyl dihydrazide. -- 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

11 years, 9 months

[Aspuru-Guzik group list] Group Wiki Accounts

by Joey Goodknight

Hey, For possible future reference, Roberto told me how to add users to the restricted users list so if any wiki accounts are desired (before its overhaul?) in the future, I can do it. -Joey

11 years, 9 months

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aspuru-list July 2012