Alexandrova made things interesting for students in her class on computational methods for chemists in the winter quarter by offering them an opportunity to get their hands "dirty" by discovering new aspects of fundamental theory of chemical bonding and then using those discoveries to predict new isomers and clusters. The work was done on a strictly volunteer basis and had no bearing on their grades, said Alexandrova, the paper’s lead author. Nevertheless, nearly half of the students jumped on board.
In all, nearly 100 new structures were discovered by second-authors Michael Nayhouse and Mioy Huynh, along with contributing authors Jonathan Kuo, Arek Melkonian, Gerardo Chavez, Nina Hernando, Matthew Kowal and Chi-Ping Liuy.
Their work, which was published online
in July, is now featured in the current edition of the journal
and is highlighted on the inside back cover
"I’m very proud of them," says Alexandrova. "When they came in January at the start of this class, they were unfamiliar with Linux, which is a standard computer platform to do computational research. They had to learn the new operating system, and then all computational techniques and simulation programs from scratch. To me, it’s a miracle that, during the course of one quarter, they not only learned all that, but also applied those skills to do an actual piece of new science."
Working in class during the final two weeks of the quarter, as well as on their own computers at home, the group searched for the most stable structures of several new cluster species. "These inorganic clusters are an enigma of modern chemistry, because we do not know beforehand what they would look like, precisely because they are new," said Alexandrova. Using computational techniques, students identified those structures, and then explained the chemical bonding rules governing their shapes, she said, adding that the group performed a computational exploration of the vast, multidimensional potential energy surfaces of these cluster systems.
"Molecules have atoms, and atoms are arranged in different ways," explained fourth-year chemistry student and co-author Melconian. "To determine which one is most likely to exist in the real-world, you need to know which ones have the lowest levels of energy — which one is easiest to make."
From there, the computer performed the calculations, and the research team analyzed them and submitted them to Alexandrova. Some calculations came rather quickly, and much easier for some of Melconian’s colleagues, while others took days, if not weeks, to come to light.
Although it’s still too early to tell what kind of impact their research findings may potentially have, their new discoveries may one day play a role in the development of new inorganic ligands, which are created when an ion or neutral molecule bonds to a central metal atom or ion; building blocks for materials; or in chemical catalysis. But this project has already paid off for the young researchers.
For fifth-year chemistry student Nina Hernando, participating in this project gave her valuable research experience in her field, something she was desperately craving, as well as a sense of accomplishment.
"I started out knowing nothing about computer science," said Hernando. "On the first day of class I thought I might be in over my head, but Professor Alexandrova encouraged me to stick with it." She adds: "UCLA is known for research, so when an opportunity like this presents itself, you should take advantage of it."
Discovery-based classes and undergraduate research are both critical to the undergraduate experience at UCLA. In addition to professors who integrate innovative methods of teaching into their courses, the university also boasts undergraduate research centers
. Research opportunities at this stage in a student’s academic career promote the development of valuable practical skills while enhancing learning. These experiences also prepare students for the rigors of graduate research and, for some, the demands of being a career scientist.
"You learn what you want to do and what you don’t want to do," said Melconian, who plans to pursue a Ph.D. in inorganic chemistry. "You learn that you like a subject or you don’t like a subject. If you take advantage of the opportunities at UCLA to do research in different fields, you’ll know which one you’re more akin to."
It’s this kind of personal discovery and individual growth that means the most to Alexandrova, who aims to help her students develop critical thinking and problem-solving skills no matter where life takes them.
"The most important outcome of education, for me, is to have the confidence when facing a real-world problem to know that your education has taught you enough and coached you to think and be prepared to tackle anything," said the chemistry professor. "That’s what life is about. Once you’re out there, there’s no textbook, there’s no answer in the back of your book, there’s not even a guarantee that there is an answer. But you should trust yourself that you can address the problem and face it."