March 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. (2019). Using Gradients in Permutationally Invariant Polynomial Potential fitting: A Demonstration for CH4 Using as Few as 100 ConfigurationsJournal of chemical theory and computation.

Davies Group

Davies, H.M.L., Chennamadhavuni, S., Martin, T.J., Childers, S.R. (2019). U.S. Patent Application No. 15 /145,323

Evangelista Group

Li, C., & Evangelista, F. A. (2019). Multireference Theories of Electron Correlation Based on the Driven Similarity Renormalization GroupAnnual review of physical chemistry70.

Hill Group

Kaledin, A. L., Hill, C. L., Lian, T., & Musaev, D. G. (2019). Modulating electronic coupling at the quantum dot/molecule interface by wavefunction engineeringThe Journal of Chemical Physics150(12), 124704.

Lian Group

Li, Q., Liu, Q., Schaller, R. D., & Lian, T. (2019). Reducing Optical Gain Threshold in Two-Dimensional CdSe Nanoplatelets by Giant Oscillator Strength Transition EffectThe journal of physical chemistry letters.

Kaledin, A. L., Hill, C. L., Lian, T., & Musaev, D. G. (2019). Modulating electronic coupling at the quantum dot/molecule interface by wavefunction engineeringThe Journal of Chemical Physics150(12), 124704.

Lynn Group

Taran, O., Patel, V., & Lynn, D. (2019). Small Molecules Reaction Network That Models ROS Dynamic of the RhizosphereChemical Communications.

Musaev Group

Kaledin, A. L., Hill, C. L., Lian, T., & Musaev, D. G. (2019). Modulating electronic coupling at the quantum dot/molecule interface by wavefunction engineeringThe Journal of Chemical Physics150(12), 124704.

Salaita Group

Sylber, C., Petree, J., Baker, N., Salaita, K., & Wongtrakool, C. (2019). 3582 Scavenger Receptor Expression is Differentially Affected by DNAzyme-Gold Nanoparticle ConjugatesJournal of Clinical and Translational Science3(s1), 20-21.

Wuest Group

Scharnow, A. M., Solinski, A. E., & Wuest, W. M. (2019). Targeting S. mutans biofilms: a perspective on preventing dental cariesMedChemComm.

Post, S., Shapiro, J., & Wuest, W. (2019). Connecting iron acquisition and biofilm formation in the ESKAPE pathogens as a strategy for combatting antibiotic resistanceMedChemComm.

January Research Round-Up

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

Bowman Group

Yu, Q., & Bowman, J. M. (2019). Classical, Thermostatted Ring Polymer, and Quantum VSCF/VCI Calculations of IR Spectra of H7O3+ and H9O4+ (Eigen) and Comparison With ExperimentThe Journal of Physical Chemistry A.

Davies Group

Wilkerson‐Hill, S. M., & Davies, H. M. (2018). Rhodium (II) Tetracarboxylate‐Catalyzed Enantioselective C–H Functionalization ReactionsRhodium Catalysis in Organic Synthesis: Methods and Reactions.

Heaven Group

Han, J., Sanderson, C. R., Hokr, B., Ballmann, C. W., Clark, A. B., & Heaven, M. C. (2019, January). Optically pumped rare gas lasers. In XXII International Symposium on High Power Laser Systems and Applications(Vol. 11042, p. 1104202). International Society for Optics and Photonics.

Mikheyev, P. A., Han, J., & Heaven, M. C. (2019, January). Lasing in optically pumped Ar: He mixture excited in a dielectric barrier discharge. In XXII International Symposium on High Power Laser Systems and Applications(Vol. 11042, p. 1104206). International Society for Optics and Photonics.

Heemstra Group

Heemstra, J., Jahnke, F., & Peterson, A. (2018). S. Patent Application No. 15/739,828.

Knutson, S. D., & Heemstra, J. M. (2019). Selective enrichment of A-to-I edited transcripts from cellular RNA using Endonuclease VbioRxiv, 522029.

Kindt Group

Guo, Z., Wu, P., & Kindt, J. T. (2019). Ordering of colloidal hard spheres under gravity: From monolayer to multilayerSoft matter.

Lama, N., Weeks, E., Dong, Y., Wu, P., & Kindt, J. (2019). Crystals and Liquids in Monolayers of Heavy particlesBulletin of the American Physical Society.

Lian Group

Li, Q., & Lian, T. (2019). Ultrafast Charge Separation in Two-Dimensional CsPbBr3 Perovskite NanoplateletsThe journal of physical chemistry letters.

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.

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.

 

Emory Chemistry Students Celebrate NSF GRFP Awards

Congratulations to Dayna Patterson (Weinert Group) and Kevin Hoang (EC 17′; Davies Group) for being awarded 2018 Graduate Research Fellowships from the National Science Foundation!

Congratulations also to Brendan Deal (Salaita Group) and Michael Hollerbach (Chemistry Graduate Program entering class of 2018) who received Honorable Mentions.

For the 2016 competition, NSF received over 12,000 applications and made 2,000 award offers.

The NSF Graduate Research Fellowship Program recognizes and supports outstanding graduate students in NSF-supported science, technology, engineering, and mathematics disciplines who are pursuing research-based Master’s and doctoral degrees at accredited United States institutions. As the oldest graduate fellowship of its kind, the GRFP has a long history of selecting recipients who achieve high levels of success in their future academic and professional careers.

Meet the Honorees

Dayna Patterson came to Emory from Houston Baptist University where she had the opportunity to engage in undergraduate research with the Welch Foundation and as an NSF REU participant at Baylor University. Her research in  the Weinert Group focuses on understanding how bacteria change their phenotypes in response to environmental signals. In January 2018, Dayna received the Carl Storm Underrepresented Minority Fellowship to attend the Gordon Research Conference on Metals in Biology and share her research. She has also shared her research with the Atlanta community through the Atlanta Science Festival. She is the current treasurer for Pi Alpha Chemical Society and an associate fellow with the NIH-funded Initiative to Maximize Student Development.

Kevin Hoang conducted undergraduate research in the Davies Group at Emory and graduated in 2017 with a B.S. in chemistry. He is now at Yale University in the Herzon Laboratory.

Brendan Deal is a second year Ph.D. candidate in the lab of Dr. Khalid Salaita. He completed his undergraduate studies at Davidson College just outside of Charlotte, North Carolina. Brendan’s research is focused on the development of DNA-nanoparticle conjugates with potential applications in the fields of medicine and biotechnology.

 

Michael Hollerbach will be joining Emory this summer after receiving a B.S. in Biochemistry from the College of Charleston in South Carolina.  He chose Emory after seeing all of the exciting research opportunities and looks forward to participating in upcoming research rotations, starting with a summer rotation in the McDonald Group.  His research interests are in Organic Chemistry with a focus on small molecule synthesis and methodology development.  Currently, he is teaching Honors Chemistry at a local high school and wrapping up his undergraduate research at the College of Charleston. At Emory, he looks forward to the opportunity to share his love of Chemistry as a TA and to participate in outreach in the Atlanta community.

Congratulations, Dr. Liangbing Fu!

Liangbing FuLiangbing Fu successfully defended his thesis, “Expanding the Scope of Reactions and Applications of Donor/Acceptor Rhodium(II)-carbenes” on Tuesday, November 22nd, 2016. Liangbing’s thesis committed was led by Huw Davies with Simon Blakey and Lanny Liebeskind as additional members.

Earlier this year, Liangbing received the Quayle Advanced/Senior Student Award. During his time at Emory, he published four first-author papers, among others. His first author paper in JACS expanded the scope pf Donor/Acceptor carbene C-H insertion reactions to include relatively electron-deficient substrates. 

Liangbing is currently a postdoctoral scholar at Georgia Tech.

Congratulations, Liangbing!