Nature Communications, co-authored by Giannis Mpourmpakis, and PhD candidate Michael Taylor, offers a possible way to unravel these mysteries, with the help of computer simulations. “In applying our new theory, we aim to accelerate discovery and application,” said Mpourmpakis. From molecular carriers for targeted drug delivery to systems for energy generation and storage to solar cells, this research could help.

To guide the development of a more diverse set of Ni-catalyzed C−H bond functionalizations, a thorough understanding of the mechanisms, reactivity, and selectivity of these reactions is required. Peng Liu and his student Humair Omer have undertaken a computational study of the functionalization of the C−H bonds in molecules that contain the N,N-bidentate directing group with Ni catalyst and various coupling  partners, e.g. phenyl iodide (Ph−I), which has been published in the July 26, 2017 issue of the Journal of the American Chemical Society.

Nature doesn't like having interfaces—this is why bubbles like to be round, and the surface of a pond settles to flat as long as it's not disturbed. These trends minimize the total amount of interface (or surface) that is present. As an exception to this behavior, certain materials are known to have a property, called negative stiffness, where the interface prefers to become distorted, or wavy, even without any external stimulation. Interfaces with negative stiffness have been considered in crystals before, but the characteristic has now also been found in modern magnetism.

Although scientists have for decades been able to synthesize nanoparticles in the lab, the process is mostly trial and error, and how the formation actually takes place is obscure. However, a study recently published in Nature Communications entitled "“Thermodynamic Stability of Ligand-Protected Metal Nanoclusters” by Giannis Mpourmpakis and PhD candidate Michael G. Taylor explains how metal nanoparticles form. The research, completed in Mpourmpakis’ Computer-Aided Nano and Energy Lab (C.A.N.E.LA.), is funded through a National Science Foundation CAREER award and bridges previous research focused on designing nanoparticles for catalytic applications.

Kevin Chen's article Experimental observation of optical Weyl points and Fermi arc-like surface states, published in Nature Physics, was the subject of a "News and Views" article entitled Topological Photonics: Come to Light. The physics idea leading to this paper originated from Penn State collaborator Mikael Rechtsman.

Topological states of matter can exhibit a range of unique quantum phenomena that are of interest to various fields of classical physics, such as acoustics, mechanics or photonics. Although a number of these topological states have been successfully emulated in photonics, their application has been restricted to certain frequencies. Most topological properties have been demonstrated in two-dimensional (2D) systems; however, a variety of new topological properties have been predicted for three-dimensional (3D) systems. The study published in Nature Physics marks an important step by emulating Weyl points, which constitute the simplest possible topologically nontrivial band structure, in three dimensions.

The interface between nano-sized precious metal clusters such as Silver (Ag) and a semiconductor such as graphite (Gr) is called a heterojunction (Ag/Gr). Heterojunctions have great promise in enhance solar energy conversion due to their unique and enhanced optical, electronic, and chemical properties. When excited with laser pulses, electrons in the system acquire a mean energy higher than its thermal equilibrium value and are referred to as "hot electrons". In fact, graphitic materials are model systems for the study of hot electron dynamics. An ineffective screening within the layers of graphite allows the hot electrons to reach temperatures comparable to that in the solar photosphere!

In a study supported by the Center for Chemistry at the Space-Time Limit recently published in the Journal of the American Chemical Society, Hrvoje Petek and his group modified the Gr surface with Ag nanoclusters (NC)s to investigate how the excitation of the plasmonic resonance of the Ag/Gr heterojunction affects the generation, spatial distributions, and relaxation processes of hot electrons. Plasmonic resonance is a prominent feature of precious-metal nanoparticles; it is a sharp and intense absorption band in the visible range that arise from a collective resonant oscillation of the free electrons of the conduction band of the metal called plasmon.

Hydrogen powered fuel cell cars, developed by almost every major car manufacturer, are ideal zero-emissions vehicles because they produce only water as exhaust. However, their reliability is limited because the fuel cell relies upon a membrane that only functions in when enough water is present, limiting the vehicle’s operating conditions. 

Karl Johnson and his group have found that the unusual properties of graphane – a two-dimensional polymer of carbon and hydrogen – could form a type of anhydrous “bucket brigade” that transports protons without the need for water, potentially leading to the development of more efficient hydrogen fuel cells for vehicles and other energy systems. Graduate research assistant Abhishek Bagusetty is the lead author on their paper “Facile Anhydrous Proton Transport on Hydroxyl Functionalized Graphane”, recently published in Physical Review Letters. Computational modeling techniques coupled with the high performance computational infrastructure at the University’s Center for Research Computing enabled them to design this potentially groundbreaking material.