If chemists don't dream of sushi, then what do they dream of?

If you've got $300 and 15 minutes to spare, then there may be no better place to use both up at the same time than Jiro Ono's restaurant in downtown Tokyo. It's omakase, which means chef's choice and is roughly equivalent to prix fixe. Sukiyabashi Jiro is known for ultra-high-quality ingredients and perfect execution of sushi. Jiro's plating is also fast. (The 10 seats at the bar are said to turn over every 15 minutes though I haven't had a chance to confirm it. The twenty "courses" definitely come lightning quick.) The movie, "Jiro Dreams of Sushi," didn't quite emphasize such cold precision in romanticizing his artistry and drive for excellence. Nevertheless, I see all such traits in most successful chemists. Sadly, I have not been to Sukiyabashi Jiro. But I do know quite a few awesome chemists, and have had a chance to see them practice their craft with similar creative precision. 

I wonder what other chemists dream about if not Jiro's sushi? The shape of a nano crystal, the reorganization of atoms through synthetic steps, the dance of symbols in mathematical equations, teasing out the composition of an unknown object, or something else entirely. I dream about how each part of a molecule or a material makes the whole while still remaining a part. Each element is a building block and yet its action is modified by the atoms it is attached to. Putting many molecules together gives rise to so-called emergent behavior in which the collection of molecules together acts entirely differently than any one molecule within. The problem is predicting how it will act (its function.) Their motion and the equations that orchestrate them is what I dream about. 

But I also dream about eating perfectly selected and constructed sushi. Perhaps, I'll have a chance to eat at Sushi Nakayama in NYC? Its eponymous chef was Jiro's apprentice. At the very least he can make tamago as good as what you get at Jiro's. Trouble is that Nakayama's 10 bar seats are about as hard to get as Jiro's. So I'll have to stick to hanging out with chemists.  

Ramen got game

While in Japan, I was initially shocked to see the popularity of ramen noodle shops. I remember ramen as the dried stuff (in a bag or cardboard box) that you add water to for a quick but very salty meal. Adding further to my surprise, I subsequently ran into this month's article in Delta magazine on ramen noodles! Apparently, ramen has all grown up and its the latest trend. In New York, you can have a bowl at Momofuku if you are able to brave the wait. I haven't been to Tokyo to confirm the article's claim that Ramen was formed in the early 1900's out of a fusion of Japanese and Chinese cuisines. However, I believe my hosts in Sapporo who exclaimed that ramen was truly invented in Hokkaido. Regardless, there is no question that the ramen dishes available in different parts of Japan are different, and all are very good!

In addition to resonating with the idea of interdisciplinarity, ramen offers another metaphor to chemistry. The recipe is a basic protocol but a given dish is as interesting as your imagination. You choose a solvent, add porous solids with lots of surface area, and complete it with other solids to change the overall color and nutrient composition. From that basic recipe, you can make countless combinations. At the simplest level, chemists just put chemicals together (following an appropriate protocol) to make still other chemicals. The genius of it lies in knowing what's going to come out (and how to extract it) so that it can be of use. And that's just like the premier ramen chef who knows just which combination of items will make tasty ramen.

Traveling through Japan

Cars drive on the left side of the road, but power outlets are 110V (generally close enough to 120V for most U.S. products to work) using ungrounded (2-pin) North American plugs. Hotels generally don't have fitness rooms, and if they do, they are aimed at leisure travelers opening well after your business meeting will start. Hotel breakfasts are awesome, often including a mix of western and Japanese items (without missing any from either cuisine.) Only downside is that it makes you miss the fitness room even more. Traveling through Japan is relatively easy because most locations are labeled in latin script. Bus and rail ticket vending machines always offer an English option. Nevertheless, there are invariably surprises. The good news is that service providers really do want to help. Indeed, the level of politeness is like white noise. It feels wrong only when it's not there. Surprisingly, everyone takes it for granted, rarely acknowledging the bows and the various statements of "domo origami gozaimasu" offered multiple times any time you go near (let alone interact with) a service person. Whenever possible, just say "domo." It means please and/or thank you. Most importantly, it conveys an acknowledgment that you are ready to treat the person in front of you like a human being.

I was lucky to have local hosts to make many of the steps work without having to fumble through them. I suppose that part of traveling like a scientist is that you have scientific friends wherever you go. The other part of traveling like a scientist is that you use the scientific method in figuring out how to use some common appliance or in facing whatever obstacle you encounter. For example, when I was setting up the projector for my talk, I was faced with a remote control whose buttons were entirely in Japanese. There had to be a button that turned it on and another that would switch the mode to the VGA input. The former was easy: it was the big red button. The latter was trickier but limited to a few likely candidates based on pattern recognition with US remotes. A little trial-and-error and, voila, my presentation was ready to start. I guess I could have waited for my hosts to do this, but after all their kindness, I wanted to give them one less thing to do. We could then move sooner into the purpose of my visit: discussing our latest scientific results, and using them to enable each other's next scientific advance.

Emergence and Campai

I was asked to make the final remarks at the end of the banquet of the recent 14th RIES-Hokudai Symposium.* Quite an honor, but also a lot of pressure. One thing I've learned over the years is that humor rarely translates, and it's easy to accidentally offend in a foreign language. My only saving grace was that the expectations were low. The symposium theme is "mou" —meaning networks— and that presumably had to be weaved in too.  So what to say?

I started by saying "Minasan Konichiwa." That got a round of applause. Proof that the expectations really were low. But here's the kicker: I asked Professors Tsuda, Nakagaki and Ohta, in turn, to say "campai." Each did so but at a sound level that was barely audible. I then asked all three to say "campai." The volume of sound was not the sum of the three earlier statements which would have remained barely audible. Rather, it was loud enough for all to hear easily. This little experiment involving a social network with sound as the observable is indicative of a non-additive (nonlinear) emergent phenomenon. I did not tell my three participants that I planned to ask them to do this. So I really got lucky that the experiment worked as planned. In so doing, though, I was able to provide an example of emergent function arising from collective (network) behavior in a way that most of the audience was able to appreciate and toast to. It also served as a basis for the seminar I delivered the following day on the emergence of structure from Janus and striped particles. Campai!

*Check out my recent post on the 14th RIES-Hokudai Symposium here. RIES is the Research Institute for Electronic Science at Hokkaido University.

The chemistry within networks

On December 11 and 12, my friend, Tamiki Komatsuzaki, organized the 14th RIES-Hokudai Symposium in Sapporo, Japan. I was lucky to be invited to present our work. I would argue that all the speakers were similarly lucky. The symposium was a gathering of representatives from disparate fields and several countries. While there, I learned that "Hokudai" itself is a fusion of Hokkaido and Daigatsu (university in Japanese).

At the RIES-Hodukai Symposium, we were brought together under the unifying theme of networks (mou in Japanese.) Network theory is fast growing into its own independent field, but it also serves as an interdisplinary glue connecting mathematics and computing to nearly everything. As such, the speakers spoke about transportation, nanoparticles, organic synthesis, cells, et cetera. The theme is also a double entendre. One intent of the workshop is to create a stronger human network between its diverse participants. This resonates with Prof. Kohei Tamo, the current President of the Chemical Society of Japan: “I often advise young researchers to make 100 friends at the expense of one paper." Of course, the network doesn't help if you don't have the papers (and the results they represent.)

It was exciting to see and participate in this effort urging us all to think about science broadly and across international lines. Hats off to Japan for supporting this!

Item 2: On Celebrating Oral Exams (A random walk through how I run my lab)

Doctoral programs around the country tend to have varying requirements. Invariably, they have some kind of oral exam (early in the program) to establish the candidate's proficiency to continue on to write her or his dissertation. Later, the doctoral candidate completes her or his research and thesis. Whether or not she or he "defends" it with yet another oral presentation, it marks the second major and final stage before earning the doctorate. These two critical transitions can be treated as weed-out mechanisms or as teachable moments. I prefer the latter perspective, and I therefore devote a lot of time to help my students flesh out their ideas and practice their presentations. In the end, it's still them being tested so I have no qualms with helping them be better prepared. It's a training program after all!

As with all rituals, I, like most of my colleagues, find a way to include food and drink to mark these successful transitions. Mine has a twist. After successful completions of each, I bring a bottle of bubbly. I offer a domestic sparkling wine for the candidacy exam, and real champagne after the Ph.D. defense. That is, the real bubbles are reserved for the authentic confirmation of the degree… And I'm happy to report that we celebrated my 10th such doctorate just a few weeks ago!

This continues my random walk through how I run my lab. Look for other such posts using the "RandomWalks" tab. The previous item on a different set of rituals (annual lab outings) can be found here.

A random walk through how I run my lab: Item 1 on Annual Events

Academics often scoff at business types for all the seemingly fluffy stuff they do that we don't have time for. Chief among these might be group-bonding or group-building exercises that are meant to teach people how to collaborate and be flexible in the roles that they play. Yet we academics do undertake all sorts or socializing activities, and most of them aren't geeky at all. Invariably, we celebrate annual holiday parties. (These are meant to be nondenominational and inclusive, but the timing of them in mid to late December obviously coincides better with some traditions than others.) My department arranges biannual lunch-time picnics, and attempts to schedule an annual student verses the faculty soccer friendly. (To make the latter fair, some students are recruited to the faculty side.) I hear that Virginia Tech's chemistry department has a student verses faculty cooking competition. Cookies before seminars, and larger buffets around bigger functions also serve to socialize us. Evidently food serves as an aggregating catalyst almost as good as a chemistry seminar. This may not be so surprising when you realize how varied chemistry is across any given department. Equally evident is the fact that collaboration is just as important for us as it is in industry. The difference is that we don't have mad money to go to ropes courses or off-campus retreats...

Nevertheless, most research groups have some kind of annual ritual. Mine is an all-out group bash staged in the club room of my condo from 4:00PM to past midnight. I try to schedule it around the summer so that the pool is literally in play. I also avoid the holiday season during which everyone is overly saturated with parties as it is. (As we face Thanksgiving+Hanukkah, this year's compressed holiday period seems all the more daunting.) Families are also encouraged to attend. and I supply all the food and drink. It's the least that I can do to give back to my group by insisting that they simply come as themselves bringing only what they need to wear for the pool and such. It's a low key event, and brings the group together. It's followed up by other low-key interactions such as our weekly group brown bag lunch. Together this helps create what I hope is an accommodating group culture for all my students, and one in which they can readily learn with each other and me. I like to think that this will make them better leaders and team members in whatever position their career path will take. That's a lot to expect from an annual group party... Or is it?

Happy Thanksgiving and Hag Someach!

Spot the Chemist in Atlanta (#SERMACS2013 #SERMACS @ACSNtlMtg)

The Southeast Regional Meeting of the American Chemical Society (SERMACS 2013) started last night and runs through the rest of the week here in Atlanta. The Georgia Local Section is hosting it, and my colleagues are doing a great job staging it at the Loews Hotel. The last SERMACS held in Atlanta in 2003 broke records for regional attendance. It also left our section with a reserve that has enabled us to initiate and continue several new member and outreach programs in the Atlanta area. The official attendance of SERMACS2013 will likely be between 1500 and 2000 chemists, though there may be many more unregistered attendees. This means that there will be a lot of chemists walking along Peachtree Street in midtown Atlanta over the next few days. (Yes, this is the one *true* Peachtree Street not to be confused with the thousands of other Atlanta roads bearing the name Peachtree in on form or another.)

So this begs the question as to whether a given person walking along Peachtree Street this weekend is a Chemist or not. It's easy when you know them by name or from seeing their picture as you have trolled chemistry departments on the web. It's also cheating if you spot their SERMACS name tag or schwag. It used to be easy to spot us because we formerly wore pocket protectors, carried periodic tables, and occasionally wore our stylish prescription goggles outside the lab. These days, however, it's nearly impossible to play "Spot the Chemist" because we are increasingly representative of the national population. So I challenge you to play Spot the Chemist on Peachtree Street this week without cheating. My guess is that you will be far from batting 500...

@SloanFoundation helping to increase Minority PhD's in STEM Areas

I'm in New York today serving on the Advisory Committee for the Sloan Foundation's Minority Ph.D. STEM grant program. It's an exciting time to be working with their office. They are in the process of re-imagining their investments to address the dearth of Minority Ph.D.'s being produced by the leading research active STEM departments. They have introduced two new funding models: The smaller Program in Exemplary Mentoring (PEM) aimed at promoting accommodating climate in individual departments, and the larger University Centers of Exemplary Mentoring (UCEMs) encompassing several departments and including graduate student fellowships.

It should be obvious from the names of these programs, but I'll hit you with a two by four… The common theme is the emphasis on mentoring. Anecdotal and research-based data both suggest that mentoring is one of the most effective actions for lowering the barriers faced by minority students in pursuing a Ph.D. and beyond. However, not all mentoring is equally good. It also involves people (and increased contact time), and that's expensive. Put this all together and it turns out that it's not so easy to construct sustainable and effective mentoring programs. This is where the funding from the Sloan Foundation plays such a crucial role. It provides both motivation for universities to compete to do it well, and funds that can be leveraged by diversity champions on their campuses.

Vote in the @AmerChemSociety #DistrictIV Director Election (#hernandez4acs)

Just in case you missed the direct mailings to the roughly 25,000 members of District IV of the American Chemical Society (ACS), here's an amalgam of my messages to them…

- - - - - - -
Dear colleague,

I'm writing to ask for your vote in the election for Director representing District IV on the Board of the American Chemical Society. As I don't want to flood your mailbox, I'm keeping this brief (and green.)

If you are like roughly 85% of the ACS membership, then you likely won't vote in this year's election. Every vote counts, though, as just last year, the District V election was settled by 5 votes (out of a total of 3389 votes). So please vote!

For more information about my activities and objectives go to http://tinyurl.com/hernandez4acs
Follow me on twitter at EveryWhereChem
Read my blog posts at EveryWhereChemistry on Blogspot.com.
E-mail me at hernandez.gatech@gmail.com
View my candidate statement at C&EN or at the ACS Election Web Site.

If you selected e-voting, then you may find your ballot instructions by searching your e-mail inbox for a message containing “vres.us”. Otherwise, you should have received a paper ballot. Either way, I encourage you to vote for your next ACS President and the District IV Director by the November 15th close of the election.

We all want a better world. Chemistry needs to be part of the solution.
It would be an honor to represent you in helping to advance our world through chemistry.

With kind regards,
Rigoberto Hernandez

Advancing Science in Tandem with Colleagues in Japan… (#ACS #PRE #justpublished)

Sometimes features in my projects appear to come in waves. Intellectual discourse with distant groups appears to be a running theme at the moment. As with our recent work on roaming reactions, my recent article in Physical Review E involves a bit of back and forth with colleagues around the world. This time, it's my friends Kawai and Komatsuzaki at Hokaido University.

Since the start of my independent research career, I have been working on developing a series of models to describe the motion of particles in solvents that change with time. It's like trying to describe how a returner will run during a football kick-off without fully specifying the details of where all the blockers are and will be. The truth is that the blockers will move according to how the kick returner moves. This coordinated response between the chosen system—the returner or a molecule—and it's environment is not so easy to describe, and has been the object of much of the NSF-funded work by our group. We have managed to develop several models using stochastic differential equations that allow us to include such coupled interactions to varying degrees. While we were able to describe the response of the blockers to the returner in ever more complicated ways, for the most part they never seemed willing to talk to each other. A few years ago, Kawaii and Komatsuzaki found a formal way to extend the environment—that is, the blockers—so that they are able to affect each other as they respond to the system motion. In order to do this, though, you have to make some strong assumptions about the environment that are hard to satisfy for typical systems. In our latest paper, Alex Popov and I show that the our formalism is able to capture some of the generality of their model while still accommodating more general particles and environments.

The discussion between our two groups is a bit technical, but the back-and-forth is helping us all advance our understanding of the theory as well as enable its applications. The discourse is also not restricted to paper (in ink or bits) as our groups are now meeting regularly at workshops (such as in Telluride), and at our respective institutions (such as in my upcoming visit to Hokkaido university.)  Again, it's the opportunity for open discourse that makes it fun to keep advancing science!

The title of the article is "The T-iGLE can capture the nonequilibrium dynamics of two dissipated coupled oscillators," and the work was funded by the NSF. It was released recently at Phys. Rev. E, 88, 032145 (2013). Click on http://dx.doi.rog/:10.1103/PhysRevE.88.032145 to access the article.

Checks and Balances in Science… (#ACS #JPC-A #justpublished)

Science is self-correcting in a number of ways. It's true that sometimes the progress of science gets off the rails, seemingly falling into sink holes. Other times, it appears to find its course only through the jolt of a paradigm shift. However, most of the time, it moves forward with errors or missteps corrected naturally (or incrementally) by the community along the way. In our case, we recently made one (albeit small) such misstep. Specifically, in our recent article on roaming and transition state theory in the ketene isomerization reaction, we had a factor of 1/2 in the wrong place. (Check out my earlier blog post describing our earlier work.) Trouble was that the same factor had been mistyped in an earlier article by Gezelter and Miller, and we, like others before us, hadn't noticed it. Wiggins ran across our article before it was available in print, noticed the typo, and wrote to me about it. After some back and forth, including Miller, Gezelter and a few others, we agreed that the factor should have been there in the first place. The results of Gezelter and Miller's original article are o.k. because the typo was only in the text, not in their calculations. This left us wondering about our calculations. We reran them. The precise numbers changed, but fortunately all the qualitative results remained the same. Nevertheless, we just published a correction in the Journal of Physical Chemistry to clean up the issue and remove any doubt about the results.

Long story short, the scientific process worked. We published our results in an open setting. Someone across the Atlantic discovered an error that had endured in the literature through to us. He brought it to the attention of the community and us. We fixed it, and science moves on. There has been much talk in the common press in the past year about the persistence of errors in science. Indeed some of them persist because the internet tends to retain a memory of them. Sometimes searches find the article and not the subsequent correction. For the most part, though, these are rare events. I, like others, are just happy to get it right at the end of the day, and the scientific system works to help us get there.

The title of the article is "Correction to `Effects of Roaming Trajectories on the Transition State Theory Rates of a Reduced-Dimensional Model of Ketene Isomerization'" and the work was funded by the AFOSR. It was just published at J. Phys. Chem. A, 117, 10567 (2013).
Click on http://dx.doi.org/10.1021/jp408997z to access the article.

Theoretical Chemistry at Georgia Tech (@GT_CHEM)

Last Tuesday, we staged Theoretical Chemistry Day at Georgia Tech. As the School of Chemistry and Biochemistry was footing the bill, we limited the local faculty featured in the program to essentially those within our Center of Computational Molecular Sciences and Technology (CCMST). This sadly excluded a number of faculty members who are card-carrying theoretical chemists but are located in other schools such as Chemical and Biochemical Engineering, Biology, Materials Science and Engineering, Physics, etc. Nevertheless, the five of us, Jean-Luc Brédas, Angelo Bongiorno, Ken Brown, Rigoberto Hernandez (me), and David Sherrill, comprise a fairly large theoretical and computational chemistry subgroup in comparison with others around the country. The plenary talks by exemplary guests, Roald Hoffman, Peter Rossky, George Schatz, Josef Michl and Mark Ratner, provided a highlight to draw the attention of the campus for the day (as was the intention.) Meanwhile, the activity of the CCMST scientists and students is led by our insiders, and continues every day.

The CCMST started back in 2000 founded by David Sherrill and myself. Our then Vice-Provost for Research, Charlie Liotta, made a large bet on these two Assistant Professors in matching a Shared University Research Grant from IBM to help us bring a large supercomputer (an IBM SP2) as a cornerstone of the center's resources. We were also lucky to hire Edward Valeev as our first CCMST Scientist. (He's now an Associate Professor at Virginia Tech!) Our primary priority has always been to maintain a stable platform allowing computer jobs to run for a long time (like months to years!), and to continue executing through upward compatibility whenever possible. In parallel with the founding of the CCMST, Jean-Luc Brédas (then at U. Arizona) was also awarded an SP2. It was natural to have a merger of our HPC resources in expanding the CCMST in 2003 with his arrival. Since then, we have secured two different NSF Chemistry CRIF grants allowing us to add a few more newer clusters. We also grew to include two additional faculty members, Angelo Bongiorno and Ken Brown.

The funny thing about this story is that none of us were here 17 years ago. Indeed, at the time that I arrived, there were no full-time theory and computational professors in chemistry. It should be surprising that we went from essentially zero to a national presence in theoretical and computational chemistry in that little time. After all, it's the strength of the faculty in rejuvenating itself that typically maintains its rankings. Our recipe for success is simple. Mostafa El-Sayed, though he is an experimentalist, identified theory and computational chemistry as a critical growth area for our school and made it his mission to make it happen. I like to think that he was right!

What do you see? (Part II) @OxideChem

The empiricists (think Locke, Berkeley and Hume) and the rationalists (think Descartes, Leibniz and Spinoza) have debated forever about whether science is something to be observed or constructed. As I'm a theorist, you might think that I would land entirely on the side of the rationalists. However, I believe that no matter how well constructed, a theory must still be tested by experiment. It invariably also rests on experiment and may even be guided by experiment. Indeed, roughly half of my group's work involves simulations because it provides us with observations to guide our theory development. This does not detract from the fact that the theory can and must predict phenomenon that have yet to be observed. All to say that I, like most working chemists, believe that there is a significant place for observation, and our training as chemists has involved a sharpening of our observational skills. As such, most chemists (and likely also most physical scientists) pride themselves in their ability to accurately observe, analyze and synthesize all the data around them.

How can we reconcile this with the social science data that routinely shows that we all have implicit biases shaping our decisions? To make this question more concrete, it is helpful to consider Amy Herman's work on the Art of Perception that I discussed in my last post. Clearly, she has found that the average person has difficulty in accurately observing signals and discerning them from spurious information. Providing training for specific settings, she is able to help individuals improve their ability to see. I would claim that most chemists, through their training and experience, are already very good (if not exceptional) at seeing the signal in the data of their experiments. The problem is that we have seldom been trained to see or judge candidates (for positions all the way through the academic ladder) without employing implicit biases. But we're so good at rating the quality of a given science that it's hard to accept that we aren't equally good at rating the quality of a given scientist. The latter, though, is perhaps much more complex and a lot harder to see. As observers, we must also recognize that our current practices have led to faculties whose demographics are far from being representative of our nation. And this suggests that we need to change the way we see scientists....

What do you see? (Part I) @OxideChem

When you look at a piece of art, do you see the same thing every time? Or do you, perhaps, see something that your neighbor does not? Are there items that you notice only because of where you are in your life? For example, if you see a painting in a landscape (not the one pictured here!) with two people walking along a park path, do you notice the eight-year old of the pair or the attractive older companion? A child might note exactly which toy the eight-year old is carrying, whereas I might only remember the kind of techno gadget the adult is fiddling with. Someone else might guess the time of day based on the position of the sun and the fact that it was a weekday because of the date printed on a newspaper tossed on the ground. Why does that matter? Because it would be incongruent to see a kid out of school. Or would it? Oh, and did you wonder why the kid was walking with the adult?

As part of Georgia Tech's diversity symposium (that was the subject of my previous post), Amy Herman provided a discussion of the art of perception. She didn't actually present the example above. Instead she walked us through a large number of famous and not-so famous paintings and images on other media. In each case, her constant refrain was the title of this post. Invariably, we got the answer wrong, or more precisely, we missed items that were important or we added information that was not there. Either way, many of us made assumptions either to fill in the detail of the image or to categorize so as to simplify the detail. Why does this matter? Well, if you are in the business of solving crimes (as many of her customers are) then you must finds clues to solve the case in the context of a large amount of spurious data. Learning how to see exactly what is there, nothing more and nothing less, forms the basis of solving a case. For this reason, Amy Herman's perception training has been highly sought out. But the import of her work goes much further.

When you sort through a sea of resumes or curricula vitae, what algorithm do you use to pick the handful that you will read precisely? To what extent does that sorting algorithm rely on the information that you are filling in? When you are interviewing candidates for a position (on a faculty or work group for example), how do you project their future growth? Any Herman's message is that you must limit the projection to those forecasts that are based only on what you see in the application. That is, you need to train yourself to not make assumptions based on your perception of the facts about the candidate that are extraneous to the job description. Not an easy thing to do, but very necessary in order to remove inequities that may lie in the hiring process.

Celebrating Diversity at GT

Two weeks ago, Georgia Tech celebrated the advances we've made in creating an atmosphere of inclusive excellence on our campus. (Given the time delay, it should be clear that I'm still catching up on my blog posting and everything thing else!) Only three years ago, the office of the Vice-President for Institutional Diversity (VPID) was created. Dr. Archie Ervin was appointed the first VPID (as announced by President Peterson on October 5, 2013). It was a privilege for me to be involved in the search for his position. He had us at "hello" and he's been catalyzing our community ever since. He's built a staff of extremely talented people. He's created much needed mechanisms to coordinate the many diversity activities that had already been taking place on campus. Not only is the sum greater than the parts, but it has allowed for the creation of new policies and programs to improve the atmosphere on campus. The now-annual Diversity Symposium is a capstone bringing attention to these advances.

The keynote speaker was Dr. France Córdova. She's a true rocket scientist, having been appointed as NASA's Chief Scientist in 1993. She's the former President of Purdue University, and she's currently working at the Smithsonian. Through this latter position, she has a connection to Georgia Tech. Her boss, Dr. Wayne Clough, is the much beloved President who preceded President Peterson. Interestingly, she's presently not accepting speaking invitations. She honored ours only because she had accepted the invitation prior to Obama's announcement that she will be the next Director of the National Science Foundation subject to Congress's approval. Evidently inclusive excellence has to be timely, too! Dr. Córdova's message was simple. We need to increase the public's science literacy and awareness. As evidence, she shared her personal story and directed us to the recent National Academy's report on "Changing the conversation: Messages for Improving Public Understanding of Engineering." Notably, the chair of the committee that wrote the report was Georgia Tech's own former Dean of the School of Engineering, Don Giddens. Why is this message relevant to a Diversity Symposium? Because one of the biggest obstacles to inclusive excellence is the fact that not too few children are dreaming of becoming a scientist. Sadly, the barriers to science don't stop there. Progressing through his or her career, the realization of the dream to advance science tends to be obstructed in ways that affect people from different backgrounds inequitably. What Georgia Tech is doing to change the atmosphere on campus is critical to lowering such obstacles for everyone. For example, students and faculty presented with clear and transparent guidelines for success (in facing tests or tenure promotion, respectively), are thereby provided with the confidence (in the system) necessary to be successful regardless of their diversity make-up. The presence of such success stories, in turn, makes it easier for young people to see that the STEM career pathway is truly accessible to them.

Alan Alda and communication... Passion and the human element (#ACSIndy @ACSNatlMtg)

On the Monday of this month's ACS meeting, the ACS Board of Directors filled their open meeting with a special guest, Alan Alda. The one-hour lunch meeting typically includes time for members in the Presidential succession to make remarks that might be of interest to the attendees. It's meant to provide a forum for communication between ACS members and the Board. A few years ago, the Board noticed that the open board meeting was drawing too small an audience. They started to offer free lunches and a set of discussion topics with relevance to member needs. This has worked well in that the very large room typically fills, leaving many standing. At Indianapolis, the Board may have done this a bit too well. The featured speaker, Alan Alda, drew something like 700-1000 people. He also had enough material to fill the entire hour. The Board showed admirable flexibility in giving up their platform so as to focus on Alda's message, the importance of communication between scientists and the public.

Alan Alda has some real weight on the issue of science communication well beyond the fact that he played a very smart doctor on M*A*S*H. He founded the Alan Alda Center for Science Communication and has been promoting the Flame Challenge project challenging us all to explain science to an 11-year old. Alda tried to convince the audience of one key point: scientists tend to describe their science in such sterile terms that average people (and also our students) find little to relate to. In his dead-pan style he might have said that one point was about as much as we might remember after his presentation, but he needed an hour to have us remember even that. He encouraged us to connect our science to the human condition and relate it to the public. The latter may not understand how the Schrödinger Equation reveals how one can obtain the relative location of atoms by measuring the signals from nuclear spins, but they can relate to the fact that an MRI gives them information to identify and possibly cure a disease. As scientists, it's our job to advance science, but he reminded us that it's also our job to translate it to society. He warned us, though, that we should not be too dry in our delivery when speaking to the public. This convinced me that I should try to exhibit a bit more passion for my work in my next public talk...

ACS National Meetings… Large is the new small... @AmerChemSociety @ACSNatlMtg #ACSIndy

In my previous post, I implied that the reason for going to ACS meetings is that they are so very large. Trouble is that such size is precisely the reason why many chemists avoid them and advise others to do likewise. So here's my advice on how you can eat your cake and have it too at national meetings (and this isn't restricted to ACS meetings!)...

First and foremost, you have to make choices about where you need to be when. You should just give up, without regret, on those things you just can't do or fail to reach because you stopped for something else along the way. As a beginning graduate student, I would focus only on the technical session closest to my research area, but later I started to hop between sessions to get a better sense of the field. In either case, I was completely oblivious to the rest of the meeting, thereby keeping it manageable. I know of other chemists at that early stage in their careers, who made completely different and equally satisfying choices. For example, they may have jumped in nearly exclusively into the career development training sessions or into the chemical education offerings. Others used their time at the national meeting to jump into technical or professional sessions outside of their core doctoral research area. Regardless, we never failed to present our posters or talks so as to share our work and hear feedback from others.

As a working professional, I now distribute all of these strategies into my meeting days, adding governance and outreach activities too. But my overall algorithm is essentially the same. I look at the meeting as a physical realization of the web. There's no way that I can visit every site. Instead, I surf sites to learn, teach and share chemistry with others. The difference is that at the ACS meeting, I can actually see and interact face-to-face with people. Which is to say that I act as if I'm attending a small meeting filled with all the people that I want to see. Indeed, being at the national ACS meeting with so very many people insures that the cross-cut I see is invariably filled with the ones I was looking for! I do miss some, though, and that's why I come back for the next one.

post ACS recovery... @AmerChemSociety @ACSNatlMtg #ACSIndy

Yogi Berra apparently said, “Nobody goes there anymore. It's too crowded." He wasn't speaking of ACS meetings, but rather of a St. Louis haunt, Ruggieri's restaurant. There's no doubt, though, that ACS meetings are big. Indeed the American Chemical Society (ACS) holds two national meetings a year, and each includes on the order of 15,000 people. There are many technical sessions running in parallel, governance meetings, outreach events, receptions, and the list goes on. Thanks to pre-registration and the postal mail, at least we can avoid the infamous long lines of days of old at the front end of the meeting. Sadly, many chemists choose not to attend simply because they follow Yogi's advice. So why do I keep going, and more importantly why should you attend an ACS meeting? I suppose that I like the menu! It's huge, and I invariably stumble over unexpected chemistry or old friends. And you can too.

The only down side is that, like me, you may find yourself so busy that you never to stop for a break. While I managed to blog some posts during the recent meeting in Indianapolis, the needed recovery led to my not-so-brief lapse in posting during the past week or so. I had papers to write and submit, papers to review, students to advise, classes to teach, assignments to grade, deliverables to submit, e-mails to write, and many other items on my to-do list. And that's ignoring all the other items on the other side of the work-life balance sheet. I'm sure you're no different. Nevertheless, I find our National meetings as useful to my work, if not more so, than some smaller specialized meetings. I could do a lot worse than needing some recovery time after being supersaturated with chemistry for a week…

Talking to the Press About Diversity Equity (@ACSpressroom #ACSDiversity #ACSIndy @GT_CHEM)

As part of my participation in the Symposium on "The Impact of Diversity and Inclusion," I was asked to participate in a Press Conference today with some of my fellow speakers. It was the first time that I have done such a thing. It was exciting and scary at the same time. In order to ensure that I kept my remarks to under the allotted 2 minutes, I wrote some Talking Points, which I include below. I will note  the most important thing I learned from this experience: Don't start multiple prompts with the same letter! In my case, OXIDE, OPPORTUNITY and OBJECTIVE got muddled during my remarks and I revisited OPPORTUNITY a second time. I now see how easy it is for people in public positions to make small flubs. Fortunately, mine wasn't too terrible, and it won't hurt anyone!  You can see it at:
    Bringing more diversity to the nation’s… (26:22)
I was the second speaker, and also gave an answer to one of the press questions towards the end of the video.

Here follows the talking points I prepared for my opening remarks:

The tittle of the presentation was "Top-down approach for diversity and inclusion in chemistry departments" and was coauthored with my collaborator, Dr. Shannon Watt.

OXIDE is the Open Chemistry Collaborative in Diversity Equity

OPPORTUNITY: Visible under-representation in the diversity of the chemical faculties with respect to gender, under-represented minorities, lesbian, gay, bisexual, transgender, queer, intersex, questioning,  and disabilities in comparison to the nation's broader demographics

OBJECTIVE: We aim to encourage the nation's best minds to enter the field in order to ensure the competitiveness of our nation's science.

TACTICS: Flattening diversity inequities by engaging middle
 management (chemistry departments) to find the solutions
 rather than burdening single agents

KEYS: 1. Inclusive excellence
, 2. Diversity writ large, and 3. Flattening inequities helps everyone

OXIDE enables dialogue between chemistry departments, diversity communities and social science

The power of awards in science (@AmerChemSociety #ACSIndy #ACSAward)

Awards of any kind certainly reward the recipient directly and indirectly. The direct part is obvious in so far as there is some kind of remunerative component. The indirect part is perhaps equally obvious in that it helps the individual to advance their career and sets them to be in a better position for the next award. The Nobel Prize presents a kind of absurd example. It is an extreme in remuneration. It is perhaps an end in so far as there are few prizes in science that exceed it in prestige. It's also an extreme example of the power (and sometimes failure) of awards to impact society well beyond the individual awardee. Namely, awards provide a focus on the scientific work advanced by said individual, and thereby accelerate its adoption and dissemination broadly. For example, the recent Physics Nobel Prize recognizing graphene has clearly accelerated the interest in commercializing the technology as can be seen through the dramatic rise in graphene patents in the last year. It's interesting here that the acceleration of the impact of the work may or may not include a literal boost of the scientific effort of the awardee herself or himself. As such, awards given to individuals, no matter what stage in their careers, can also have very positive impact on advancing and disseminating the science or broader activities for which they are selected.

I am thus very grateful for the recognition that the ACS Award—sponsored by the Dreyfus Foundation—for Encouraging Disadvantaged Students into Careers in the Chemical Sciences (EDSCCS) has just provided. But I am most excited by the fact that it provides visibility to our efforts mentoring students broadly, and in particular on our OXIDE (http://oxide.gatech.edu) activity. As I've posted before, mentoring works, and we should practice it often! Through our OXIDE program, we are working with chemistry departments to change the culture to be more open to everyone. The truth is that such inclusive excellence helps everyone, and makes our chemistry programs better. But the community needs help (from, for example, social scientists) to move in this direction. I'm excited by the fact that the visibility of the award will help us reach more faculty. Such awareness should also highlight our role as a resource for adapting their programs and policies. How else could we leverage the award for EDSCCS to advance diversity in the chemical science? I've got some ideas, but your suggestions are welcome and encouraged!

I'm very grateful to the financial support of the National Science Foundation for the individual research grants that have funded my research projects for both its intellectual and broader impacts (most recently #CHE 1112067). Equally important, I'm grateful to the National Science Foundation Division of Chemistry; the Pharmacology, Physiology, and Biological Chemistry Division at the National Institute of General Medical Sciences (NIGMS) of the National Institutes of Health (NIH); and the Office of Basic Energy Sciences (BES) in the Department of Energy (DOE) for support of our OXIDE work (#CHE-1048939).

49 posts and counting!

This is actually my 53rd post. It's been an interesting jump into the blogging waters, and I'm still treating it as an experiment. The accompanying picture shows a grid of roughly 49 (7 squared) blog pictures that I have used so far. The rough part is that I added a few extra to stand in for the first six entries that I posted without pictures. In that time, I've had about 5,500 page views. That's over 100 views/post which pales by comparison with the long time bloggers out there, but is a lot more than I expected at this point.

So far, I have attempted to (or learned to) follow a formula for my posts so as to make it a manageable task. The formula is a constraint in the same sense as a haiku or a twitter post are bound by the rules of their media. My constraints are:

1. Keep it to two paragraphs.
2. If the writing must be longer than two paragraphs, span it over more than one post.
3. Each post should be (mostly) self-contained.
4. Include a photo with every post. In my case, they are always square.
5. Legos make great actors for quick photo shoots.
6. Write one day, edit on a second sitting, and post on a third.

I probably have others... (My students joke about the fact that I always toss certain phrases into my writing as a matter of course, and I'm sure that I have done the same in my posts.)

As to the look of the blog itself, I have modified it slowly over time. I figure that I need to have enough content to make it useful to navigate. With over 49 posts, I might finally be hitting such a tipping point. I like simple, clean and modern styles. I chose white on black because it's easier for *me* to read, and it emphasizes signal to background. So it was natural for me to use the current style from the blogger defaults.

Entering the fourth paragraph, you can see that I habitually violate my own rules...  And this leads me to my request: Please send suggestions for additional (or different) constraints on blog writing that you think are interesting or fun. Please also suggest how I should better style this blog.

And thank you for reading! My wife still doesn't read my blog.

Why I'm running for ACS District IV Director (#hernandez4acs #district4acs @AmerChemSociety #ACSindy)

Today, my campaign remarks are being recorded just prior to the start of the ACS National Meeting in Indianapolis. I'm not quite sure how the video will be used during the meeting, on the ACS campaign website, or anywhere else. A draft of the transcript that I'll be reading is included below. I'll be a talking head with no audience participation so it won't be too exciting! Feel free to send me suggestions, though, as I've got until about 3:00PM EDT today to change it.

"The American Chemical Society is our fellowship. It provides both physical and virtual meeting places for networking with like-minded chemists. ACS has brilliantly recognized that the meaning of like-minded is both very diverse and evolving. It includes many different flavors of chemistry such as molecule making, measuring, and simulating; it ranges through the fundamental sciences, engineering, and manufacturing. ACS also recognizes that chemistry has a human side and it must be diverse. The challenge lies in continuing to adapt our structure to best serve the needs of our fellowship.

I see three areas of which we must be ever mindful: (1) The value proposition of ACS membership, (2) Education of the chemical workforce, and (3) Science advocacy. The diversity in age, experience, backgrounds, geography, citizenship, race, ethnicity, gender, orientation, and abilities that makes our fellowship stronger must be addressed through everything we do. My championing of diversity equity on task forces, on boards, and as the OXIDE director demonstrates my strong commitment to advancing these critical issues within the chemical workforce.

As members of the ACS, we also have a responsibility to give back to our profession and our world. Chemical tools, chemical analytics and chemical products will solve the challenges that confront our world. But it's the job of the ACS Board to make sure that congress and others make the investments to ensure that we are around to innovate. Given my past work in science advocacy, including serving on the National Academy's Board on Chemical Sciences, I believe that I have the experience to advocate effectively on your behalf as the District IV Director.

We are ONE ACS, but each of us is also an individual chemist with particular interests and needs.
The role of the ACS is to facilitate our interactions, enhance content dissemination, advocate for the chemical sciences, and support anything that advances chemistry. As a member-driven society, none of these things can happen without you. So I ask that you join me in advancing our society. Contact me electronically or personally through the links at tinyurl.com/hernandez4acs, follow me on twitter at EveryWhereChem, or read my posts at EveryWhereChemistry.blogspot.com. VOTE for me so that I may work with you and our fellow members to advance your ACS."

"Have fun, fail often, don't die." — Mentoring Researchers in the Lab

The title paraphrases the bits of advice that Andrew Ellington gives to his undergraduates upon entering his research laboratory. I altered them slightly in my recent words of advice to a cohort of freshmen at the start of their college careers. The punch line (that is the one that gets the laugh) is "don't die" and that one I definitely kept. It's funny because it echoes the fear many of us have in entering a laboratory. There's real danger there because solutions can spill, equipment can break and chemical reactions can go awry in all sorts of ways. There's also psychic danger because there's the possibility that old dogmas will be shattered by your findings. Both of these require a bit of safety training and a prepared mind.

Students can't allow themselves to be paralyzed by the fear of making some mistake, small or large in a laboratory. In order to motivate my students to move forward, I encourage them to summarize ALL their findings during our meetings, not just the ones that "worked." After all, the ones that didn't work may be just as instructive. If nothing else, a listing of all the failed (numerical) experiments shows me that they were busy doing something useful. The important thing is to understand a given experiment didn't work, at least in hindsight. If you can't explain it based on known theory, then there's the possibility that something new has come about. Doing this level of analysis, not included in the title's advice, is what makes the exploration done in the lab a science.

Tennis, Football, Chess, or Science?

I know.  Chess isn't quite on the list of professions you intend to encourage your kids to take up. (But it's fun and can get her a college scholarship at a few schools!) Many of us do encourage our kids to play tennis, baseball, soccer or other sports. Nothing wrong with encouraging them to be fit. There's also an outside shot that they might be good enough to get a college scholarship. Trouble is that far too many kids are counting not just on that but also on the possibility of getting mad money in the pros. What's the trouble with that? The chances are low. After all, only a few thousand get there. So why not play a game with better odds? I'm not suggesting that they follow the advice of the Music Man and play in a band because sadly the odds aren't great there either.


Instead, on this Labor Day (just like on any other day) I'd suggest a career in science. (Shocking, I know.) The trouble is that it just doesn't seem to be in the same conversation among teens as tennis or football. Clearly science does not have the theatre of the other activities, and thus much less allure. But, a career in science (if you can at least make it to a bachelor's degree) offers a pretty good return no matter how you slice it, and a much higher yield. The question is how to bridge the gap and encourage teens to direct their energy to dreaming about being pros in science and not sports? It's hard to convince teens who see all the money and facilities being invested by cities (that build ever more lavish stadiums) and colleges (that build ever more lavish stadiums) in sports. Truth is that investments are going into science and technology, but teens don't see them because they don't get much press. Or is it that we don't generate enough press? Perhaps this is the place for us scientists to make progress on this windmill?

Is caffeine a PED for scientists?

Drugs are bad for you. Drugs are good for you. These are among the many mixed messages that we see every day. Take antibiotics, when needed, following the full protocol and it helps to cure you. That's good. Take antibiotics often and irregularly and it helps create drug-resistant strains. That's bad. Psychoactive drugs are mostly illegal, but they're handed out like candy after surgeries (including just after delivery.) And, of course, medicinal or pharmaceutical chemistry is successful because it takes advantage of the power of synthetic chemistry to make increasingly better drugs available more broadly. There's also the layer of performance enhancement drugs (PEDs.) Vitamins and other naturally occurring dietary supplements are o.k. Low-dosage anti-inflammatories—like acetaminophen—that aid in post performance recovery are o.k. But growth hormones are not. (Yet apparently o.k. if fed to livestock.) Clearly the line between a banned drug and an acceptable one is fuzzy, and its resolution requires some ethical deliberation.

Is caffeine a PED? In the Information Age, mental performance is critical to many job functions.  For scientists, it could mean the difference between making a grant deadline or not, solving a structure, or submitting a paper before your competitors do. So what's wrong with drinking a little extra coffee on a given day in order to be a little sharper? Indeed, many people drink coffee routinely every day, and it's rarely banned. (The exception to prove the rule being the dictum from the Latter-Day Saints that drinking hot drinks, such as coffee, is unhealthy.) You could argue that intent is a determining factor in the sense that it's a PED if you consume it too enhance performance, as in for example to stay awake later or to wake up in the morning?! But isn't that just the way that most people consume caffeine? I drink three double espresso's/day. That's approximately 350mg of caffeine and fortunately well below my LD50 of approximately 15 grams. It's legal, it's likely a PED, but I'm not giving it up!

Diversity Tax (@OxideChem)

At NDEW2013, I described the now oft told refrain about the overburdening of female and URM* faculty. In fact, this affects anyone in a department who is different in some way that adds to the faculty's strength. For example, in Georgia Tech's chemistry department, Mostafa El-Sayed is presently the only member of the National Academy of Sciences. So everyone wants him to be on their committee. But even he cannot be on every committee. Similarly, a female or URM faculty member is invariably asked to be on far too many committees. Let's call this the diversity tax as it adds an extra layer of work to such faculty. The existence of the diversity tax is not without good intentions. After all, everyone wants university and professional committees to be diverse. The trouble is that there are necessarily too few such faculty and hence they are asked to participate much more often than their colleagues. Moreover, only a few of those committees are actually useful to them at a given stage of their career.

Meanwhile the diversity tax goes further because female and URM faculty are invariably taxed in several other service roles. There's no doubt that said faculty are willing and interested to help. The trouble is that it's difficult to say no (for a number of reasons) and even the mental tax of doing so is part of the problem. Good intentions to limit the requests often fall on individuals not being invited to the tasks that are most in demand (because it's easy to fill those slots, and it apparently avoids further taxing female and URM faculty.) Thus the solution for the diversity side is too tricky to solve on the demand side. Instead, I advocate for correcting it on the supply side. Namely, if you see a faculty member being limited by the diversity tax, then give them more support—e.g., administrative assistants, teaching relief, research scientists, etc. This will put them on an equal playing field with their colleagues, and will help your department in the long run.

*URM stands for under-represented minority

Little boy blue and the man on the moon...

Work-life balance. If you're thinking about it, like me, you've likely already tipped the scales. For me, the old Cats Steven song,* Cat's in the Cradle, serves as a clarion call reminding me that my actions today will be rewarded or penalized later. It's seemingly easy to ignore any one request to play with my son today. After all what could it hurt? But there's a tipping point beyond which I would essentially never play with him, never teach him anything, and thus not have him around in the long term. One could argue that science is another such a child in my life, and it too requires my attention so as to remain on the productive side of its tipping point. This is yet another nonlinear dynamics problem for which I seek a partitioning of time that gives rise to a global fixed point. The trivial solutions would result in the loss of grants or detrimental effects on my relationships. The good news is that there are existence proofs that nontrivial healthy solutions exist! (And hopefully I'm maintaining one of them.)

A similar question arises when you run a research group. Each of my students requires just the right balance of training and freedom to venture into our joint research problems. She or he has little choice—once in the group—but to trust in my approach and in our group culture. That is, unless there is a catastrophic event that results in them leaving before achieving their degree. Like the little boy in the song, though, once graduated my students have the choice to remember their experience positively or negatively. If the former, this gives rise to an alumni network of students who continue to interact with each other and me. Thus the seeds of collaboration and interaction planted during their training continues to give back substantially to the other members of my group and me. But it's my choice to make those investments, and sadly not everyone makes this choice. So one of the pieces of advice to the students at the Future Faculty Workshop was simply: invest your time in mentoring the kind of group you want now and later. The former is your choice, but you will reap the latter accordingly.

*The lyrics of Cat's in the Cradle were written by Sandy & Harry Chapin, though I have mostly heard them on the Cats Steven soundtrack.

Mentoring freshmen and incoming transfer students at #GeorgiaTech #FASET

The Fall semester is starting this Monday at Georgia Tech. That means a whole new batch of undergraduate students is streaming in. To smoothen their transition to our university and increase the chance of their success and retention, Georgia Tech has created FASET. This funnily named acronym (Familiarization and Adaptation to the Surroundings and Environs of Tech) stands for a program that (in tandem with a few other support programs during the year) has increased first-year retention rate above 95%. It was a real privilege to be invited to serve on a faculty panel at FASET this year. Given the large size of our student body and the self-imposed space limitations of our auditoriums, Georgia Tech stages five such programs, each serving approximately 500 students and their parents. Typically, a faculty member participates in only one. Not knowing when to stop, I managed to serve in three of them. Sadly, the forum didn't give me a chance to hear their voices directly, but I did have a chance to see the excitement, enthusiasm and apprehension in their faces as I looked around the auditorium.

What was my advice?

1. First and foremost, students should recognize the power of the network of their peers. Both as students and alumni, they will have a common bond through their time at Tech. While in college, they can certainly help each other learn faster and more efficiently through study groups. After graduation, they can help each other accelerate their careers through continued collaboration. 
2. The single most important thing they can do to succeed is to GO TO CLASS. Most college lectures do not include an attendance component. However, student performance tends to correlate well with attendance. 
3. Students should interact with faculty, tutors, teaching assistants and other instructors as much as they can. We all post office hours, so go to them, don't be shy and ask for help on whatever you don't understand. If you wish to meet your instructor beyond posted office hours, then pay attention to whichever mode she or he suggests you use. Some instructors will be happy to receive texts on the classroom bulletin board system, others will prefer drop-in visits at their office and others will prefer e-mail, but few will prefer all of these. 
4. As you ponder the choice of your major, remember that this decision is primarily going to affect your time in college and your first job or post-graduate program. After that, through the typical 3-4 career changes that most people undergo, you will likely be working in jobs very different from your major. So DON'T PANIC. You need only figure out what you will enjoy doing for the next 4-5 years. You might as well choose something that you like doing, and that you can do well.
5. Finally, my parting bits of advice were: "Be prepared, be engaged, stay the course, challenge your intellect, try new things, have fun, ... don't die."

Of course, these are simply a summary of the main points that I made. My actual presentation involved the type of discourse (with an audience in the several hundreds) that I learned from my use of active learning modalities. I had them raise their hands, talk to each other, repeat after me, and even laugh (sometimes). If nothing else, they might remember that they can listen to a group of professors for nearly an hour without falling asleep.

6. The blurring of physical chemistry and chemical physics

In 1980, Mostafa El-Sayed took over the Journal of Physical Chemistry. Because of the mistakes of his early predecessors in confining the physical chemistry they published to thermodynamics, the Journal of Physical Chemistry had been regulated to a second tier status. Mostafa quickly turned this around by simply asking all his friends to submit articles to the Journal. It helped that he had a lot of smart friends, and that they were spread through the entirety of the interdisciplinary space between chemistry and physics. That is, physical chemistry as codified by the eponymous ACS journal was finally redefined to include all physics, not just thermodynamics. Mostafa's drive to resuscitate the Journal of Physical Chemistry was also helped by the fact that the Journal of Chemical Physics had also ignored a critical part of the field. In the latter's drive to be increasingly rigorous, there was little room for phenomenological papers in which nature was not fully understood. Putting this together over the 24 years that Mostafa was at the helm (which also included his move from UCLA to Georgia Tech!), he succeeded in raising the Journal of Physical Chemistry to the top tier status it enjoys today.

The road between chemistry and physics has two lanes. One of these heads from chemistry to physics. Call it physical chemistry. The other lane heads from physics to chemistry. Call it chemical physics. But the road is the same road. As such, there truly is little difference between the names. However, there is a subtle difference due to the fact that each is pointing in a different direction. Chemistry has historically been an empirical science over which principles are constructed. Physics has historically been driven by axiomatic principles that give rise to the nature that we see. In likewise fashion, the Journal of Physical Chemistry has always tended to publish a slightly greater portion of phenomenonolgical results, that in turn have practical implications in advancing the field. Meanwhile the Journal of Chemical Physics tends to publish a slightly greater proportion of theoretical results and precise measurements, that in turn have implications on advancing fundamental principles. But both are moving towards the middle. As such, even these subtle differences should soon be lost (if they haven't already).

A different journal run by the Royal Society of Chemistry replaced the Faraday Transactions and formalized the blurring between the two names by simply naming itself as Physical Chemistry Chemical Physics (PCCP) in 1999. There is evidently plenty of room for us to publish our work. More importantly, the true meaning of physical chemistry and chemical physics is fundamentally the same and truly lies on a one-lane road between chemistry and physics.


(This is the sixth and last post in a series starting with the first one on interdisciplinary sciences.
Click here for the previous post.)

Roaming pathways and rates: A case study on ketene(#ACS #JPC-A #justpublished)

It's no surprise that chemists care about chemical reactions. We want to know both how the reactions take place—mechanism or pathway—and how much time it takes to happen—rates. One of the most successful, though approximate, theories has been transition state theory (TST), in part, because it provides an answer to both questions. You simply need to find the saddle (or col) on the potential energy landscape between reactants and products. That bottleneck, which can be described with varying levels of fanciness, gives you a sense of how the atoms in the reacting system have to distort so as to proceed to products. The energy of the bottleneck can be used in a well-known formula to obtain the rate. Recently, however, Joel Bowman and others have discovered the possibility that the reactants could avoid the bottleneck entirely. These roaming trajectories thus pose a challenge to TST, and have generated a lot of well-deserved buzz.

In those cases when roaming trajectories wander so far away from the transition state (bottleneck) that new product channels (such as radical molecules) become accessible, there is no doubt that everything goes topsy turvy. However, we were curious as to whether roaming trajectories would turn TST upside down even when such channels are not available. In recent work, we studied the ketene isomerization reaction—that is when it interconverts from one form to another—and found that it gave rise to roaming trajectories (such as the one pictured here.) Unfortunately, TST remains reasonable for this system as long as one is careful to generalize the dividing surface associated with the bottleneck so as to appropriately include roaming trajectories. So perhaps all remains good with TST after all?!

The title of the article is "Effects of Roaming Trajectories on the Transition State Theory Rates of a Reduced-Dimensional Model of Ketene Isomerization" and the work was funded by the AFOSR. It was released recently at J. Phys. Chem. A, ASAP (2013). (doi:10.1021/jp402322h) 

Click on http://dx.doi.org/10.1021/jp402322h to access the article.

5. Chemical Physics: The rise of quantum mechanics

In the 1920's, along came an entirely new physics, quantum mechanics. It's clearly not classical and it takes some effort to connect it to thermodynamics. Nevertheless there were chemists who saw the potential of this new physics in describing chemical processes. The trouble was that such papers couldn't be published in the Journal of Physical Chemistry. The editor of the time, Wilder Bancroft, limited physical chemistry to only that which used thermodynamics. This mistake would unfortunately last until roughly 1980. In the meantime, the community found a different solution in the founding of the American Institute of Physics (AIP) Journal of Chemical Physics in 1933. Thus was defined the new interdiscplinary field of chemical physics as that science which utilizes physics—the more rigorously the better—to chemical processes.

So in the mid twentieth century, we had a subtle distinction between physical chemistry and chemical physics. It was made concrete according to which of the two American journals you chose to publish your work. Physical chemists who wanted to go beyond the confines of thermodynamics had to turn to the physics community. The amount of chemistry that physical chemists needed to learn and teach made it difficult for them to fulfill the complete physics undergraduate curriculum or pursue doctoral degrees in physics. So where was a physical chemist/chemical physicist to teach? In practice, the answer was chemistry departments in the States, but often physics departments in Europe or other parts of the world. This gave root to yet another distinction between the names. To put it simply, you did physical chemistry in chemistry departments and chemical physics in physics departments. (Students went to both.) Of course, the distinction was in name only because most of the practitioners could easily transfer their appointments between the respective departments. Indeed, several of the editors of the Journal of Chemical Physics have held appointments in chemistry departments. The irony here is that physical chemistry become a core component of chemistry curricula when the subject is interpreted to have the scope of chemical physics.


(This is the fifth post in a series starting with the first one on interdisciplinary sciences.
Click here for the previous post.)

4. Physical Chemistry: The rise of thermodynamics

It may seem easy (specially in hindsight) to find common ground between chemistry and physics. But not so in the late 1800's when that terrain was barely tread. First, you must determine which physics to use, and how it might have something, anything, to say about the chemistry of your system. This is where thermodynamics comes in. It was a relatively new physics at the time. Gibbs gave it root; Ostwald and van't Hoff used it to make physical chemistry a science.  The success of thermodynamics lies in its ability to describe energy transactions between large bodies. These bodies can consist of a single type of atom or molecule like a pure glass of water or, more likely, it can be a mixture. No question that mixing liquids is fun, but the action lies in having them react. The use of thermodynamics to describe chemical reactions gave rise to what may have been the first significant interdisciplinary application of physics to chemistry. Thus the field of physical chemistry was born.

The power of thermodynamics to describe chemical processes—like reactions and phase transitions—is so great that it still fills much of the material that we teach in general chemistry courses. It's useful to understand that atoms and molecules exist as indivisible objects—up to chemical bonds—which allows us to create balanced reactions that also reflect energy transactions. So what need does a chemist have for any other physics? Sadly, the American Chemical Society (ACS) Journal of Physical Chemistry (founded in 1896) and their editor—Wilder Bancroft—answered this question in the negative well beyond the 1920's. Lest you think that Bancroft was a heretic, it is important to note that he was a graduate student of Ostwald and a postdoc of van't Hoff! Under Bancroft's rule, the Journal defined physical chemistry as only that science which involved the use of thermodynamics to understand chemistry. Pretty powerful, yes, but also limited.


(This is the fourth post in a series starting with the first one on interdisciplinary sciences.
Click here for the previous post.)