Monday, March 28, 2016

Wandering through campus (as a @PhiBetaKappa Visiting Scholar)

I recently finished the last of my 9 campus visits courtesy of the Phi Beta Kappa Society during the 59th year of the Visiting Scholars Program. Wow! These visits included 6 primarily undergraduate colleges, in order: the College of Wooster, University of the South (Sewanee), College of St. Benedict & St. John's University, Willamette University, Bucknell University, and Hamilton College. The last three were research intensive institutions, in order: Johns Hopkins University, Kansas State University, and the University of Oklahoma. From the Society's marketing materials, the Visiting Scholars Program "sends distinguished scholars in a variety of disciplines to participate for two days in the life of colleges and universities with Phi Beta Kappa chapters. During each two-day visit, a scholar takes part in class discussions, meets informally with students and faculty, and gives a free lecture open to the public." The chapters were sent information about me, my available dates, and possible lectures on topics accessible to undergraduates or the public. After a matching process, I filled my schedule with the nine sites listed above. The only way to make seven two-day visits possible in the Spring was to obtain release from teaching. However the number of contact hours (with over 20 hours per visit) was much greater than the sixty-ish hours I would normally have spent on a single course. Though these numbers didn't make sense form a work load perspective, the experience was transformative and in a word, priceless!

I was routinely asked by the chapters if theirs was the best visit and/or what the other schools did to make the visit special. My answer to them and to you is that all of them were equally outstanding. No jokes about Lake Wobegone, please. Each of my visits included unique and different elements that were special about the individual institutions. My visits to primarily undergraduate institutions allowed me to walk in the shoes of their faculty. The level of interaction and attention to their undergraduate students is amazing and enriching for students and professors alike. My visits to the research intensive institutions differed remarkably from my usual visits. In those, I typically meet almost exclusively with faculty and a few graduate students. As a consequence of the PBK lens, my hosts made sure that I interacted almost exclusively with undergraduate students in classrooms, in small-group discussions, and in one-on-one mentoring events. It was remarkable to see the depth and breadth of the students and the potential we have as educators to reach them if only we stop to say hello.

All of that would be enough to have made it worthwhile. But just as in those cheesy late-night commercials we sometimes stay up too late not to miss, there is more… I had an opportunity to extend my network of friends and colleagues with remarkable faculty across the country. I knew some of my chemistry hosts and their colleagues from previous activities, but most I did not. My bonds with new and old colleagues were much more strongly cemented through the intensity of the programs that they prepared for me. Meanwhile, many members of the PBK chapter hosting teams were from departments outside of chemistry, giving me the opportunity to learn and discuss a broader set of ideas with experts who I would not have seen otherwise. With them and the broad set of students, staff and faculty that attended my talks and sessions, I was able to share my work in theoretical and computational chemistry, and my work to advance diversity in academia. The latter also appear to have sparked many conversations that I believe will have an impact in their efforts to improve campus climate and diversity equity.

All to say that my term as a Phi Beta Kappa Visiting Scholar was as enriching, if not more so, then a sabbatical concentrated at a single site. If ever you have a chance to do the same, I hope that you will not hesitate in saying yes!

Wednesday, March 2, 2016

Chemistry's Community Spaces

There was a time when book stores and libraries were the places where you met others. Like in today's universities, in which librarians can't get rid of books fast enough, students still go to libraries to study in their carrels. Unfortunately, the flattening of the printed word through electronic delivery is decreasing the need or motivation for you to physically visit bookstores or public libraries. Meanwhile, next-day (and next-hour!) deliveries de-motivate you from going to retail shops at your local mall. But we still need community spaces, like the Mexican zocalos, to see and meet other people. Coffee houses and fitness centers, necessarily serve products or services that you and others must experience physically, and are increasingly serving the need for community gathering spaces while proving that brick-and-mortar can still be profitable.

So where do chemists gather? Increasingly academic buildings are being created with coffee houses in mind. Sure, it's cheaper for me to make an espresso with the machine in my office. But if I walk down to the coffee shop, I have the extra benefit of running into students and colleagues. The upcoming National Meeting of the ACS in San Diego also serves this need. Going there, I get to hang out with over 15,000 of my closest friends. I can't, obviously, see them all, but I don't have to make many, if any, appointments. The chemists with whom I have common interests naturally attend the same receptions, governance meetings and scientific sessions. These chance run-ins are devilishly short and sweet. The follow-up often occupies my activities and seeds my next innovations over the next six months and beyond.

Of course, old and new gathering mechanisms can overlap. In San Diego, the Multidisciplinary Program Planning Group (MPPG) selected Computers in Chemistry as the theme. Working with my colleagues on the associated symposia, we introduced a special break from 10:00 AM to 10:30AM on mornings from Sunday to Wednesday called "CafĂ© con Ordenadores." We hope to leverage your need for coffee to discuss how computers can enable your chemistry. I look forward to my chance meeting(s) with you in San Diego starting on March 13th!

Check out my old post on some tips for making a large conference, like the ACS meeting, feel exactly like the small conference you want to attend.

This post was reprinted on the Sustainable Nano Blog on March 8, 2016

Tuesday, February 23, 2016

Juggling Communication Into My Calendar

It’s about time that I wrote my next Blog Post. As you may recall from one of my old posts on Hallows or Horcruxes, as a researcher, my daily question is whether to spend time on grants or papers. What I neglected to mention is that as a Professor, I also have a long list of other items that I must address in order to keep up my research (and teaching) enterprise moving forward. The fact that I enjoy many of these tasks doesn’t detract from the fact that they take time. Alas my blogging has suffered.

So where's the "chemistry" in the fact that I have been a slacker in not writing on my everywherechemistry blog? Sadly, it partially lies in the fact that all of my chemistry colleagues are equally overburdened. E-mail has become a daily chore with hundreds of messages that must be deleted, responded to immediately, or which require significant deliverables that require even more time. I know that this is no different than what other professionals experience. It is a sign of the times. Electronic communication has increased our ability to share our chemistry with each other, but it has also increased our volume of work. The ease in travel also tempts us to move our bodies, not just electrons, to distant places. It allows me to interact with chemists (and other scientists) directly, and mentor students whom I would not meet otherwise. That human touch provides more substance to the methods and approaches that we are developing and teaching each other.

Thus communication in all its forms is critical to learning and advancing chemistry. This is a fact that may have been lost on you as you learned how to balance chemical reactions, how to name molecules or how to calculate the wave functions associated with chemical bonds. Nevertheless, it's a critical part of doing chemistry... And I'm happy to be back on my blog! Please stay tuned.

Wednesday, September 30, 2015

Reimagining the geometry of transition states (in PRL!)

I'm excited to report that my former graduate student, Dr. Galen Craven, and I just published an article in Physical Review Letters (PRL). The critical question in determining the rate between chemical reactants and products relies on knowing when exactly the reactants become products. This is like asking yourself when did you get sick? You might remember when you were healthy and you know when you definitely have a cold, but do you know when you transitioned from being healthy to sick? Presumably, if you could know when this transition happens, then you would know when to take medicine or when not to. For example, if you start feeling a little off but you haven't hit the transition to being sick, you might still not get sick at all and so there would be no need to take a pre-emptive medication. In the same way, chemists need to know when molecular reactions really take place and when exactly they did so. Transition state theory then provides a way to use that transition to obtain the rate of a reaction. And that's also useful because then we know if it will take place in the same time scale as other events such as being fast enough to finish while you are on a quick break or so slow that it won't happen before the universe has ended.

Specifically, we discovered a new way for obtaining the structure of the transition state between reactants and products when the reaction is in a complex solvent. All of the previous methods had obtained this surface by optimization (using variational transition state theory) or through successive approximations (using perturbation theory).The key is a mathematical tool, called the Lagrangian descriptor, that had been developed earlier by Wiggins and his colleagues in the area of fluid mechanics.We were able to use the Lagrangian descriptor to obtain the transition state geometry directly without either optimizing the rate or employing perturbation theory. And this means that we now have a new tool for obtaining reaction rates in nonequilibrium systems.

As with most articles in PRL, it was a tortuous path through the reviewing process. We were pleased that nearly all of the reviewers (and we had 6 in the end!) saw the work as novel and potentially game-changing. The full reference of the article is: G. T. Craven and R. Hernandez, "Lagrangian descriptors of thermalized transition states on time-varying energy surfaces," Phys. Rev. Lett. 115, 148301 (2015). (doi:10.1103/PhysRevLett.115.148301) I'm happy to acknowledge the support from the Air Force Office of Scientific Research (AFOSR).

Monday, August 31, 2015

Sustainable Nanotechnology - Designing green materials in the nanoparticle age

The birth control pill turned 50 recently, and it was a reminder of the great power of a chemical compound, estrogen, to affect social and political change. A little less attention was given to the role that estrogen levels in our water streams have had on fish in water streams. (See for example, a Scientific American article from 2009 on the possible implications of estrogen in waterways. ) There’s some debate as to where the leading sources of estrogen come from. While most studies indicate that the birth control pill is not the major contributor to its presence in the waterways, there is no doubt that estrogen pollution exists. Regardless, when the birth control pill was introduced, I suspect that few even considered the possibility that estrogen would be a factor in the health of fish in waterways such as the Potomac and Shenandoah rivers.

In this century, there is little doubt that nanoparticles comprise a class of chemical compounds that are revolutionizing nearly everything that we touch, see or smell. Indeed, I am tempted to argue that this century might be called the “nanoparticle age” in the same way that history named the last century as the “industrial age.” The challenge to chemists (and material scientists) is not just designing nanoparticles to solve particular problems, but to do so with materials that have no unintended consequences. Anticipating such unknown unknowns is a grand challenge, and the solution requires a team of scientists with expertise in making, measuring, and modeling the nanoparticles in the upstream design side and in biology and ecology on the downstream side. The Center for Sustainable Nanotechnology (CSN) is taking this challenge head-on. I’m happy and exited to say that I have joined the CSN as part of the modeling team!

Please also check out the announcement of the start of the 5-year effort of the CSN through an NSF CCI Phase II grant CHE-1503408. 

Thursday, August 27, 2015

May the ducks quack for you (A Tip for Conference Organizers)

Every two years since 2001, I have been co-organizing a workshop in Telluride on “Chemical Dynamics in Complex Environments” (Chem-DiCE). It's a great venue that attracts scientists (and their families) to attend and return. In our particular workshop, we focus on challenges to address molecular behavior (such as reactions) occurring in solvents that are heterogeneous and far from equilibrium. It turns out that this problem is common to many different chemical phenomenon. We therefore invite researchers that are are facing this challenge in different milieu, such as colloidal dispersions, renewable energy generation, proteins, and confined liquids.  We also aim to split the participants equally across theory/computing and experiment. For many of our participants, this meeting is the only time they see each other, let alone be exposed deeply to the research in their respective fields. The net effect is that our workshop gives rise to a cross-pollination of ideas and solutions across broad areas of research. I'd like to think that this is the main reason for the success of our workshop.

However, perhaps the real reason for our success is the organization structure:  Everyone who speaks gets an hour. That is, exactly an hour. At that point the ducks quack (on our timer), and the speaker is finished. It’s not uncommon for speakers to go through only one-quarter to one-third of the material they prepared. That’s because the audience is so interactive that many questions come to the surface, allowing us all to probe the material that is covered much more deeply. It also allows for consideration of questions or issues that someone from outside of a field might naively ask but which, in running counter to the established dogma, requires a profound new direction or solution to address. No speaker ever gets to the end, and they are invariably unhappy that they were unable to do so. But everyone is happy that all the other speakers are stopped at exactly an hour. In the eight workshops that we have run so far, only once was someone allowed to speak beyond that hour. In that case, the speaker wanted to answer a question that had been raised as the ducks were quacking. He pleaded to continue, and I concurred only after the entire group voted unanimously in favor. Thus the structure of talks is very egalitarian, and provides an opportunity for all to learn something new. That’s why I think that my colleagues keep coming back!

Tuesday, June 16, 2015

Sustainable Nano on Open Access Sustainably

(This article is a cross-post between EveryWhereChemistry and Sustainable-Nano!)

Sustainability’s future is now. Our recent article was just published in an all-electronic journal, ACS Central Science, which is among the first of the American Chemical Society (ACS) journals offered without a print option. It therefore embodies sustainability as it requires no paper resources, thereby limiting the journal’s carbon footprint to only what is required for maintaining the information electronically in perpetuity. It is also completely Open Access, which means our article is available for all to read. Does this equal accessibility (called “flat” because there is no hierarchy in levels of access) amount to yet another layer of sustainability? More on that question in a moment. Meanwhile as the article itself is about sustainability, it embodies the repetitive word play in the title of this post.

But there is another double meaning in the publishing of this work: The flatness underlying the vision of Open Access is also at play in how the work was done. ELEVEN different research groups were involved in formulating the ideas and writing the paper. This lot provided tremendous breadth of expertise, but the flatness in the organizational effort allowed us to merge it all together. Of course, it wouldn’t have happened without significant leadership, and Cathy Murphy, the paper’s first author, orchestrated us all magnificently. While flatness in organizational behavior isn’t typically considered part of sustainability, in this case it provided for the efficient utilization of resources (that is, ideas) across a broader cohort.

So what is our article about? Fifteen years into the 21st century, it is becoming increasingly clear that we need to develop new materials to solve the grand challenges that confront us in the areas of health, energy, and the environment. Nanoparticles are playing a significant role in new material development because they can provide human-scale effects with relatively small amounts of materials. The danger is that because of their special properties, the use of nanoparticles may have unintended consequences. Thus, many in the scientific community, including those of us involved in writing this article, are concerned with identifying rules for the design and fabrication of nanoparticles that will limit such negative effects, and hence make the particles sustainable by design. In our article, we propose that the solution of this grand challenge hinges on four critical needs:

1. Chemically Driven Understanding of the Molecular Nature of Engineered Nanoparticles in Complex, Realistic Environments
2. Real-Time Measurements of Nanomaterial Interaction with Living Cells and Organisms That Provide Chemical Information at Nanometer Length Scales To Yield Invaluable Mechanistic Insight and Improve Predictive Understanding of the Nano−Bio Interface.
3. Delineation of Molecular Modes of Action for Nanomaterial Effects on Living Systems as Functions of Nanomaterial Properties
4. Computation and Simulation of the Nano−Bio Interface.

In more accessible terms, this translates to: (1) It’s not enough to know how the nanoparticles behave in a test tube under clean conditions as we need to know how they might behave at the molecular scale in different solutions. (2) We also need to better understand and measure the effects of nanoparticles at contact points between inorganic materials and biological matter. (3) Not only do we need to observe how nanoparticles behave in relation to living systems, but to understand what drives that behavior at a molecular level. (4) In order to accelerate design and discovery as well as to avoid the use of materials whenever possible, we also need to design validated computational models for all of these processes.

Take a look at the article for the details as we collectively offer a blueprint for what research problems need to be solved in the short term (a decade or so), and how our team of nanoscientists, with broad experience in making, measuring, and simulating nanoparticles in complex environments, can make a difference.

The title of the article is "Biological Responses to Engineered Nanomaterials: Needs for the Next Decade.” The work was funded by the NSF as part of the Phase I Center for Sustainable Nanotechnology (CSN, CHE-124051). It was just released at ACS Central Science, XXXX (2015) as an ASAP Article. The author list is C. Murphy, A. Vartanian, F. Geiger, R. Hamers, J. Pedersen, Q. Cui, C. Haynes, E. Carlson, R. Hernandez, R. Klaper, G. Orr, and Z. Rosenzweig,

It’s available as Open Access right now at