Looking Back on 2018

Happy New Year! As we enter 2019, a new year of innovation and achievement, let’s take some time to appreciate some of the wonderful things that took place in the Department of Chemistry during 2018.

Research from the Davies Lab Featured in Emory News

Research from the Davies Lab has recently been featured by Emory News in an article titled “Chemical Catalyst Turns ‘Trash’ to ‘Treasure'”. The article highlights the lab’s most recent catalyst discovery, their Nature publication, their scientific mission, and their involvement with the CCHF. The article even includes videos and clips of some of the fascinating science taking place between the walls of the Davies Lab.

From the article:

“Each of the catalysts are unprecedented, achieving a different kind of selectivity than has been seen before,” Davies says. “We’re developing a toolkit of new catalysts and reagents that will do selective C-H functionalization at different sites on different molecules.”

“We’ve achieved exquisite catalyst control that is beyond what people thought would be possible even two or three years ago,” Davies says. “It’s incredible what my students have been able to achieve.”

Click [here] to read the full article!

December Research Round-Up

Congratulations to our amazing research teams here in the Department of Chemistry for their publications this month!

Bowman Group

Babikov, D., Benoit, D., Bowman, J., Burd, T., Clary, D., Donovan, R., … & Kirrander, A. (2018). Quantum dynamics of isolated molecules: general discussionFaraday discussions.

Ban, L., Bowman, J., Bradforth, S., Chambaud, G., Dracinsky, M., Fischer, I., … & McCoy, A. B. (2018). Molecules in confinement in liquid solvents: general discussionFaraday discussions.

Qu, C., & Bowman, J. M. (2018). Assessing the Importance of the H2 (H2O) 2 3-Body Interaction on the Vibrational Frequency Shift of H2 in the sII Clathrate Hydrate and Comparison with ExperimentThe Journal of Physical Chemistry A.

Davies Group

Fu, J., Ren, Z., Bacsa, J., Musaev, D. G., & Davies, H. M. (2018). Desymmetrization of cyclohexanes by site-and stereoselective C–H functionalizationNature564(7736), 395.

Dyer Group

Zhao, J., Su, H., Vansuch, G. E., Liu, Z., Salaita, K., & Dyer, R. B. (2018). Localized Nanoscale Heating Leads to Ultrafast Hydrogel Volume-Phase TransitionACS nano.

Heaven Group

Kaledin, L. A., Kaledin, A. L., & Heaven, M. C. (2019). The electronic structure of thorium monoxide: Ligand field assignment of states in the range 0–5 eVJournal of computational chemistry40(2), 430-446.

Kindt Group

Zhang, X., Arce, J. G., & Kindt, J. T. (2018). Derivation of micelle size-dependent free energies of aggregation for octyl phosphocholine from molecular dynamics simulationFluid Phase Equilibria.

Lynn Group

McGill, T. L., Williams, L. C., Mulford, D. R., Blakey, S. B., Harris, R. J., Kindt, J. T., … & Powell, N. L. (2018). Chemistry Unbound: Designing a New Four-Year Undergraduate CurriculumJournal of Chemical Education.

Musaev Group

Fu, J., Ren, Z., Bacsa, J., Musaev, D. G., & Davies, H. M. (2018). Desymmetrization of cyclohexanes by site-and stereoselective C–H functionalizationNature564(7736), 395.

Salaita Group

Zhao, J., Su, H., Vansuch, G. E., Liu, Z., Salaita, K., & Dyer, R. B. (2018). Localized Nanoscale Heating Leads to Ultrafast Hydrogel Volume-Phase TransitionACS nano.

Research from the Bowman Group Featured on Cover of the Journal of Physical Chemistry

Congratulations to the Bowman lab for their recent publication, “Tag-Free and Isotopomer-Selective Vibrational Spectroscopy of the Cryogenically Cooled H9O4+ Cation with Two-Color, IR–IR Double-Resonance Photoexcitation: Isolating the Spectral Signature of a Single OH Group in the Hydronium Ion Core”.

Their article was featured on the cover of The Journal of Physical Chemistry.

Emory University News: Record-Breaking Research Funding

Emory University News recently published an article discussing the value and impact of the record-breaking research funding the University has been awarded this year. In fiscal year 2018, Emory University received $734 million in external research funding, increasing 17% from last year and setting the record for external funding support in the school’s history.

From the article:

 “I commend our faculty and our research leaders for this tremendous accomplishment,” says Jonathan S. Lewin, Emory vice president for health affairs and executive director of the Woodruff Health Sciences Center.“This result reflects a long-term, sustained effort to create meaningful positive impact on health and wellness through our faculty’s groundbreaking discoveries, improving the lives of patients here in Atlanta, across the nation, and around the world.” 

The article also mentioned the $20 million awarded to the Center for Selective C-H Functionalization (CCHF) to fund the next phase of their global effort towards revolutionizing organic synthesis. Huw Davies, director of the CCHF, was quoted:

“Our center is at the forefront of a major shift in the way that we do chemistry. This shift holds great promise for creating new pathways for drug discovery and the production of new materials to benefit everything from agriculture to electronics.”

Click [here] to read the full article!

November Research Round-Up

Congratulations to our amazing research teams here in the Department of Chemistry for their publications this month!

Bowman Group:

Chen, Q., & Bowman, J. M. (2018). Quantum approaches to vibrational dynamics and spectroscopy: is ease of interpretation sacrificed as rigor increases?Physical Chemistry Chemical Physics.

Yang, B., Zhang, P., Chen, Q., Stancil, P., Bowman, J. M., Naduvalath, B., & Forrey, R. C. (2018). Inelastic Vibrational Dynamics of CS in Collision with H2 Using a Full-dimensional Potential Energy SurfacePhysical Chemistry Chemical Physics.

Dunham Group:

Hong, S., Sunita, S., Maehigashi, T., Hoffer, E. D., Dunkle, J. A., & Dunham, C. M. (2018). Mechanism of tRNA-mediated+ 1 ribosomal frameshiftingProceedings of the National Academy of Sciences115(44), 11226-11231.

Rivera, S., Young, P. G., Hoffer, E. D., Vansuch, G. E., Metzler, C. L., Dunham, C. M., & Weinert, E. E. (2018). Structural Insights into Oxygen-Dependent Signal Transduction within Globin Coupled SensorsInorganic chemistry.

Hoffer, E. D., Maehigashi, T., Fredrick, K., & Dunham, C. M. (2018). Ribosomal ambiguity (ram) mutations promote the open (off) to closed (on) transition and thereby increase miscodingNucleic Acids Research.

Hill Group:

Sullivan, K. P., Wieliczko, M., Kim, M., Yin, Q., Collins-Wildman, D. L., Mehta, A. K., … & Hill, C. L. (2018). Speciation and Dynamics in the [Co4V2W18O68] 10-/Co (II) aq/CoOx Catalytic Water Oxidation SystemACS Catalysis.

Kaledin, A. L., Troya, D., Karwacki, C. J., Balboa, A., Gordon, W. O., Morris, J. R., … & Musaev, D. G. (2018). Key Mechanistic Details of Paraoxon Decomposition by Polyoxometalates: Critical Role of Para-Nitro SubstitutionChemical Physics.

Lian Group:

Clark, M. L., Ge, A., Videla, P. E., Rudshteyn, B., Miller, C. J., Song, J., … & Kubiak, C. P. (2018). CO2 Reduction Catalysts on Gold Electrode Surfaces Influenced by Large Electric FieldsJournal of the American Chemical Society.

Lutz Group:

Williams, E., Jung, S. M., Coffman, J. L., & Lutz, S. (2018). Pore engineering for enhanced mass transport in encapsulin nano-compartmentsACS synthetic biology.

Musaev Group:

Kaledin, A. L., Troya, D., Karwacki, C. J., Balboa, A., Gordon, W. O., Morris, J. R., … & Musaev, D. G. (2018). Key Mechanistic Details of Paraoxon Decomposition by Polyoxometalates: Critical Role of Para-Nitro Substitution. Chemical Physics.

Salaita Group:

Hong, J., Ge, C., Jothikumar, P., Yuan, Z., Liu, B., Bai, K., … & Palin, A. (2018). A TCR mechanotransduction signaling loop induces negative selection in the thymusNature Immunology, 1.

Weinert Group

Rivera, S., Young, P. G., Hoffer, E. D., Vansuch, G. E., Metzler, C. L., Dunham, C. M., & Weinert, E. E. (2018). Structural Insights into Oxygen-Dependent Signal Transduction within Globin Coupled SensorsInorganic chemistry.

Fontaine, B. M., Duggal, Y., & Weinert, E. E. (2018). Exploring the Links Between Nucleotide Signaling and Quorum Sensing Pathways in Regulating Bacterial VirulenceACS infectious diseases.

Wuest Group:

Kontos, R. C., Schallenhammer, S. A., Bentley, B. S., Morrison, K. R., Feliciano, J. A., Tasca, J. A., … & Minbiole, K. P. (2018). An Investigation Into Rigidity‐Activity Relationships in bisQAC Amphiphilic AntisepticsChemMedChem.

Shapiro, J. A., Varga, J. J., Parsonage, D., Walton, W., Redinbo, M. R., Ross, L. J., … & Goldberg, J. B. (2018). Identification of Specific and Non‐specific Inhibitors of Bacillus anthracis Type III Pantothenate Kinase (PanK)ChemMedChem.

Kilgore, M. B., Morrison, K. R., Wuest, W. M., & Chandler, J. D. (2018). Influence of pH on the reactions of heme peroxidase-derived oxidants with R19SFree Radical Biology and Medicine128, S101-S102.

October Research Round-Up

Congratulations to our amazing research teams here in the Department of Chemistry for their publications this month!

Bowman Group:

Nandi, A., Qu, C., & Bowman, J. M. (2018). Diffusion Monte Carlo Calculations of Zero‐Point Energies of Methanol and Deuterated Methanol. Journal of computational chemistry.

Davies Group:

Davies, H. M., Itami, K., & Stoltz, B. M. (2018). New directions in natural product synthesisChemical Society Reviews.

Evangelista Group:

Huang, Y., Xu, Z., Jin, S., Li, C., Warncke, K., Evangelista, F. A., … & Egap, E. (2018). Conjugated Oligomers with Stable Radical Substituents: Synthesis, Single Crystal Structures, Electronic Structure and Excited State DynamicsChemistry of Materials.

Heaven Group

Torbin, A., Pershin, A., Zagidullin, M., Heaven, M., Mebel, A., & Azyazov, V. (2018). Ozone recovery in the presence of CO and N2O. In MATEC Web of Conferences(Vol. 209, p. 00016). EDP Sciences.

Tolstov, G. I., Zagidullin, M. V., Khvatov, N. A., Medvedkov, I. A., Mebel, A. M., Heaven, M. C., & Azyazov, V. N. (2018). Measurements of rate constants of O2 (b) quenching by CH4, NO, N2O at temperatures 300-800 K. In MATEC Web of Conferences(Vol. 209, p. 00006). EDP Sciences.

Heaven, M. C. (2018, October). Optically pumped rare gas lasers (Conference Presentation). In High-Power Lasers: Technology and Systems, Platforms, and Effects II(Vol. 10798, p. 1079806). International Society for Optics and Photonics.

Heemstra Group

Wilson, C. J., Bommarius, A. S., Champion, J. A., Chernoff, Y. O., Lynn, D. G., Paravastu, A. K., … & Heemstra, J. M. (2018). Biomolecular Assemblies: Moving from Observation to Predictive DesignChemical reviews.

Morris, F. D., Peterson, E. M., Heemstra, J. M., & Harris, J. M. (2018). Single-Molecule Kinetic Investigation of Cocaine-Dependent Split-Aptamer AssemblyAnalytical chemistry.

Hill Group

Kaledin, A. L., Hill, C. L., Lian, T., & Musaev, D. G. (2018). A bulk adjusted linear combination of atomic orbitals (BA‐LCAO) approach for nanoparticlesJournal of computational chemistry.

Ke Group

Wang, P., & Ke, Y. (2018). Attack on the Cell Membrane: The Pointy Ends of DNA Nanostructures Lead the Way.

Wang, D., Song, J., Wang, P., Pan, V., Zhang, Y., Cui, D., & Ke, Y. (2018). Design and operation of reconfigurable two-dimensional DNA molecular arraysNature protocols, 1.

Kindt Group

Patel, L. A., & Kindt, J. T. (2018). Simulations of NaCl Aggregation from Solution: Solvent Determines Topography of Free Energy LandscapeJournal of computational chemistry.

Guo, Z., & Kindt, J. T. (2018). Partitioning of Size-mismatched Impurities to Grain Boundaries in 2-d Solid Hard Sphere MonolayersLangmuir.

Lian Group

Kaledin, A. L., Hill, C. L., Lian, T., & Musaev, D. G. (2018). A bulk adjusted linear combination of atomic orbitals (BA‐LCAO) approach for nanoparticlesJournal of computational chemistry.

Huang, Y., Xu, Z., Jin, S., Li, C., Warncke, K., Evangelista, F. A., … & Egap, E. (2018). Conjugated Oligomers with Stable Radical Substituents: Synthesis, Single Crystal Structures, Electronic Structure and Excited State DynamicsChemistry of Materials.

Lynn Group

Wilson, C. J., Bommarius, A. S., Champion, J. A., Chernoff, Y. O., Lynn, D. G., Paravastu, A. K., … & Heemstra, J. M. (2018). Biomolecular Assemblies: Moving from Observation to Predictive DesignChemical reviews.

Musaev Group

Kaledin, A. L., Hill, C. L., Lian, T., & Musaev, D. G. (2018). A bulk adjusted linear combination of atomic orbitals (BA‐LCAO) approach for nanoparticles. Journal of computational chemistry.

Haines, B. E., Nelson, B. M., Grandner, J. M., Kim, J., Houk, K. N., Movassaghi, M., & Musaev, D. G. (2018). Mechanism of Permanganate-Promoted Dihydroxylation of Complex Diketopiperazines: Critical Roles of Counter-cation and Ion-PairingJournal of the American Chemical Society.

Wuest Group

Ernouf, G., Wilt, I., Zahim, S., & Wuest, W. M. (2018). Epoxy isonitriles, a unique class of antibiotics–Synthesis of their metabolites and biological investigationsChemBioChem.

 

2018 STEM Research and Career Symposium Recap

The 2018 STEM Research and Career Symposium, organized by the Laney Graduate School, took place earlier this week.  Faculty and students from diverse backgrounds were invited to present their research, engage in networking opportunities, and get to know Emory’s graduate program. Attendees shared ideas and STEM experiences during oral presentations, breakout meetings, poster sessions, and meals. The Keynote speaker at the event was Dr. Jose Antonio Bowen, President of Goucher College and author of Teaching Naked: How Moving Technology Out of Your College Classroom Will Improve Student Learning. In an entertaining and humor-filled presentation, he discussed the biology of learning, tips to success, and more.

Davies group members Robert Kubiak and Yannick Boni presenting the CCHF poster.

Dr. James Kindt served as a Co-Organizer for the event alongside Dr. Eddie Morgan from the Department of Pharmacology. Several graduate students in the Department of Chemistry were spotted at the symposium mingling with visiting undergraduate students and sharing their amazing research. The event even featured a poster highlighting all that the Center for Selective C-H Functionalization (CCHF) has to offer.

Thank you to everyone who attended and represented the Department of Chemistry!

Photo from @Wuestlab on Twitter.

Francesco Evangelista Receives Camille Dreyfus Teacher-Scholar Award

Francesco Evangelista has been selected as a Camille Dreyfus Teacher-Scholar for 2018. The Camille and Henry Dreyfus Foundation, established in 1946, aims to “advance the science of chemistry, chemical engineering, and related sciences as a means of improving human relations and circumstances throughout the world.” The award, given to only 13 individuals nationwide, recognizes young faculty who have “created an outstanding independent body of scholarship and are deeply committed to education.” The $75,000 unrestricted research grant will help fund Dr. Evangelista’s ongoing work on quantum renormalization group methods for excited states of strongly correlated electrons.

Congratulations, Dr. Evangelista!

Join the CRC Emory Freezer Challenge!

By: Elena Jordanov (EC ’18)

The Carbon Reduction Challenge (CRC) was started at the Georgia Institute of Technology by climatologist, Dr. Kim Cobb, over 11 years ago. The Challenge began as a course for students to take part in, pushing them to think of new initiatives to decrease carbon emissions in the atmosphere and develop cost-benefit analyses to incentivize Georgia Tech to engage in these initiatives.

In the past couple years, CRC evolved beyond the classroom via undergraduate and graduate students’ co-op programs with companies in the Greater Atlanta area.  As increased involvement and success of the student-led CRC occurs, it will be demonstrated that carbon reduction initiatives are feasible for large companies, universities, and developed cities to implement.

This past Spring 2018 semester was the first semester Emory University joined the challenge.  Through connections between Emory’s Climate Analysis and Solutions Team’s (ECAST) Daniel Rochberg and Dr. Cobb, the first CRC team at Emory was developed. The team includes Elena Jordanov (B.S. in chemistry, minor in philosophy), Miranda Mitchell (B.S. in environmental science, B.A. in political science) and Ken Wakabayashi (B.A in chemistry, B.S. in environmental science).

The Emory CRC team has partnered with the Office of Sustainability Initiatives (OSI) and developed an initiative to reduce carbon dioxide emissions through refrigerator and freezer management.  Project Drawdown, a multi-national research effort that assessed the viability and effectiveness of possible strategies for decreasing potential global carbon dioxide emissions, ranked refrigerant management as the #1 strategy.  After auditing a subset of the freezers and refrigerators in the Chemistry Department’s Atwood and Emerson buildings, the team estimates that at least 5.5% of these buildings’ total CO2 emissions results from powering cold storage equipment.  The two buildings together emit 650,000 lbs of CO2 per month, and spend $38,000 each month on the energy creating these emissions.

In order to decrease these emissions, the CRC team has created an Emory Freezer Challenge, based off of the North American Freezer Challenge.  In this challenge, chemistry labs will compete to implement fridge and freezer management strategies each month and gain the most points. To begin, a pilot challenge will take place from May 20th-August 31st in order to get feedback from Principal Investigators and lab managers on what works and does not work about the Emory Freezer Challenge.  The Emory Freezer Challenge is 100% voluntary, and labs can get a substantial amount of points by choosing any management methods that work best for them.  The Challenge has also been designed to not give labs with more equipment the advantage during the competition; labs get points for enrolling each of their equipment and supplying the manufacturer’s label.  The label contains the power consumption information that are used in baseline energy consumption calculations.

One innovative aspect about the Emory Freezer Challenge is that the team will obtain a holistic picture of the total CO2 emissions produced from the Chemistry Department’s equipment by supplying energy consumption meters to labs that volunteer to use them.  The team has been funded for a limited supply of meters and thus 3-4 meters will be implemented in laboratory equipment that are representative samples of different types of equipment, such as -80 and -20 freezers, 4 degree fridges and refrigerator-freezer cabinets.

Due to this structure, the first labs to volunteer for the Emory Freezer Challenge and to have a meter in their lab are more likely to win the most points.  Labs who apply for Tier 1, Tier 2, and Tier 3 are all eligible for a meter. Follow the link below to sign up your lab and join the Emory Freezer Challenge!

Sign up: https://goo.gl/forms/mdiPxIY3jztsq7hk1

Above is a great example of a before and after equipment organization from the Quave lab in the School of Medicine.  On the left, you can see a more disorganized, frosted freezer. On the right, all samples are organized in racks, which the CRC team is happy to provide.  The new, managed freezer has also been defrosted, which greatly increases the efficiency of the freezer. Also, making sure all equipment is full impacts the efficiency of a freezer or refrigerator.  Placing foam blocks or ice packs where there is free space in a refrigerator or freezer, as well as consolidating as many samples as possible into one equipment, are all viable options for improving freezer and refrigerator management.

By properly managing samples within lab equipment, the goal is to not only make refrigerators and freezers more efficient, but lab members as well.  By having a proper inventory of where items are and prioritizing accessibility, lab members will increase their efficiency during experiments.

Getting Green Lab Certified is a lot easier than most think.  Follow this link to get more information on how you can do it, and be eligible for funding to implement sustainability innovations in your lab!  The Blakey Lab and Wuest Lab in Chemistry have done it; you can too!

Green Labs at Emory

Anyone can be a part of the CRC team, including undergraduates, graduate students, and post-docs.  If interested, please email crcemory [at] gmail [dot] com or fill out the form below!

Sign Up: https://goo.gl/forms/pzkOjA8jMv7jibaX2