Giannis Mpourmpakis and his students have proposed a bond-centric (BC) model able to capture cohesive energy trends over a range of monometallic and bimetallic nanoparticles and mixing behavior (excess energy) of nanoalloys, in great agreement with DFT calculations. This model utilizes to calculate the energetics of any nanoparticle morphology and chemical composition, thus significantly accelerating nanoalloys design. This work introduces a simple yet very powerful tool for nanoalloy design that can potentially help elucidate the energetics of alloy MNP genomes.
Michael Widom and his colleagues showed what happens at the grain boundaries of one particular alloy of the metals nickel and bismuth that makes it brittle in their paper published in Science. Using advanced electron microscopes, Widom’s collaborators at Lehigh University scrutinized these microscopic grain boundaries at an atomic level. In a "very heroic experimental program" they discovered that when grains met, the bismuth and nickel atoms realigned into lattices to form layered superstructures at the grain boundaries. These superstructures had previously been thought to exist only rarely in some alloys. Finding it at many different boundaries led the team to conclude that these superstructures are probably much more common than many people had thought. 
Owing to high surface to volume ratios and chemical potential, nanoparticles possess unique optical, electrical, and thermal properties, which constitute the basis of novel applications in sensing, catalysis, nanoelectronics, bio-tagging etc. Despite the great advances in the synthesis, the total structure determination of nanoclusters still remains to be a major challenge. Recently Hyung J. Kim and their colleagues have reported the synthesis and crystal structure of a nanocluster composed of 23 silver atoms capped by 8 phosphine and 18 phenylethanethiolate ligands in the journal of Nature Communications.
In the recently published paper in Scientific Reports, Sara A. Majetich and their colleagues have demonstrated the engineering of spin canting across a Magnetic nanoparticles (MNP) via the Dzyaloshinskii-Moriya interaction (DMI). In this paper, they have shown that strong DMI can lead to magnetic frustration within the shell and cause canting of the net particle moment. These results have illuminated how core/shell nanoparticle systems can be engineered for spin canting across the whole of the particle, rather than solely at the surface.
In the recently accepted paper in Physical Review Letter, Hrvoje Petek and his colleagues investigate the coherent electron transfer from an interface state that forms upon chemisorption of Ag nanoclusters onto graphite to a σ symmetry interlayer band of graphite. Interfacial charge transfer is a fundamental process in heterogeneous and plasmonically enhanced catalysis. The charge transfer, however, is thought to be restrained by an interfacial potential barrier, such as a Schottky barrier at a metal-semiconductor interface. With optical excitation, the interfacial charge transfer can also be efficiently completed by coherent dipole coupling between the donor and acceptor bands. In this study Petek and his colleagues advance the time-resolved multidimensional multiphoton photoemission spectroscopy technique to not only pump the donor band and probe the acceptor band, but also directly image the coherent polarization dynamics between them. They discover a direct resonant electron ... 
Geoff Hutchison is the 2018 Tina and David Bellet Excellence Awardee. The award recognizes his effectiveness and his innovations in teaching. Among many innovations Hutchinson developed Avagadro molecular editor; with that software, he designed projects hat allow Physical Chemistry students to perform quantum mechanical calculations to visualize results/concepts. 
Imanuel Bier Receives NSF Graduate Research Fellowship
Imanuel Bier is a graduate student in our member Noa Marom's research group. His research combines his interests in quantum mechanical simulations with applied semiconductor research. He has been using computers to study the electron mobilities of organic semiconductors. This research uses a combination of quantum mechanical simulations with machine learning methods to identify correlations between the structure of an organic semiconductor and its electronic properties. He hopes to extend these techniques to molecular interfaces, similar to those found in thin-film organic solar cells. This research could lead to the discovery and design of organic electronics with enhanced electronic properties.
Gurjyot Sing Sethi won the 1st place in this competition with his poster titled "Identifying the prospects of Electrochemical Ammonia Synthesis using First-Principles Calculations."
Chemistry World quoted Venkat Viswanathan on the cycle life of lithium-air batteries. These batteries hold a charge greater by a factor of nine compared to lithium-ion. In interpreting the batteries’ cycle life, Viswanathan expresses a distanced view. A traditional lithium-ion battery’s life is measured by its electrical discharge. In a lithium-air battery, discharge from the reaction of lithium and oxygen determines cycle life. But because air comprises more elements than just oxygen, Viswanathan wonders how many side reactions in the electricity delivery artificially boost the cycle life. Mitigating these side reactions should pave the way to developing long-lasting lithium-air batteries.
