Physics-aware Recurrent Convolutional Neural Network to Assimilate Mesoscale Reactive Mechanics of Energetic Materials

3/24/2026 | H. S. Udaykumar (University of Iowa) S. S. Baek (University of Virginia)

The thermo-mechanical response of shock-initiated energetic materials (EMs) is highly influenced by their microstructures, presenting an opportunity to engineer EM microstructures in a “materials-by-design” framework. However, the current design practice is limited, as a large ensemble of simulations is required to construct the complex EM structure-property-performance linkages.

Artificial Intelligence Guided Search for Chalcogenide Hybrid Inorganic / Organic Polymers Comonomers

3/24/2026 | T. Purcell (U. Arizona)

Chalcogenide hybrid inorganic/organic polymers (CHIPs) have the potential to revolutionize infrared (IR) optics and create sustainable and recyclable devices. CHIPs combine elemental sulfur with organic comonomers via inverse vulcanization to create a high-sulfur-content polymer, with optical properties that rival state-of-the-art inorganic solids with the processability and recyclability of plastic materials. However, the optimal comonomer for these applications remains unknown.

High-throughput Computational Screening of Hydrocarbon Molecules for Long-wavelength Infrared Imaging

3/24/2026 | J. Pyun, D. Lichtenberger, and JL Bredas (U. Arizona)

The development of organic or sulfur/organic hybrid polymeric materials for infrared (IR) thermal imaging applications has attracted significant interest as an alternative to expensive semiconductor transmissive materials, particularly for long-wavelength IR (LWIR, 1250–800 cm–1). To accelerate the design of new candidate IR polymers with enhanced LWIR optical transparency, a protocol has been developed that integrates density functional theory calculations for simulating IR spectra with high-throughput screening.

Structural Constraint Integration in a Generative Model for the Discovery of Quantum Materials

3/11/2026 | Mingda Li (MIT)

Billions of organic molecules have been computationally generated, yet functional inorganic materials remain scarce due to limited data and structural complexity. Here Structural Constraint Integration in a GENerative model (SCIGEN) is introduced, a framework that enforces geometric constraints, such as honeycomb and kagome lattices, within diffusion-based generative models to discover stable quantum materials candidates.

Coherent Phonon Flatband Generated in GaAs/AlAs Superlattices via Layer-selective Optical Pumping

3/10/2026 | Seth Bank (University of Texas - Austin)

Flatbands, characterized by their dispersionless energy levels in electronic, magnetic, and phononicsystems, hold substantial potential for advancements in electronics and quantum information processing. Most flatbands exist in thermal equilibrium and cannot be easily created or annihilated externally, limiting their flexibility as switchable knobs for use in microelectronics and quantum applications. In this work, the generation of a coherent phonon flatband in a GaAs/AlAs superlattice is demonstrated using 800 nm femtosecond laser pulses.

Switching Mechanisms in Wurtzite-type Ferroelectrics

3/5/2026 | Geoff Brennecka and Prashun Gorai (Colorado School of Mines)

Wurtzite-type ferroelectrics promise better performance and integration with semiconductors than traditional ferroelectrics. However, wurtzite-type ferroelectrics generally require enormous electric fields, approaching breakdown, to reverse their polarization. The underlying switching mechanism(s), especially for multinary compounds and alloys, remains elusive. Here, we examine the switching behaviors in Al1-xScxN alloys and wurtzite-type multinary candidate compounds we recently computationally identified.

Understanding Potential Therapeutic Targets for COVID Infection

3/4/2026 | Adam Gormley (Rutgers University)

The COVID-19 pandemic has focused attention on the mechanism of SARS-CoV-2 viral replication. The Nucleocapsid protein (N) of SARS-CoV-2 plays a critical role in the viral lifecycle by regulating RNA replication and by packaging the viral genome. N and RNA phase separate to form condensates that may be important for these functions. Both functions occur at membrane surfaces, but how N toggles between these two membrane-associated functional states is unclear.

Accelerating Multicomponent Phase-coexistence Calculations with Physics-informed Neural Networks

3/4/2026 | Michael Webb (Princeton University)

Accurate phase coexistence characterization is critical for designing and optimizing systems and processes involving multiple components, yet traditional methods are often slow and computationally expensive. To overcome this, a machine learning workflow grounded in physical principles was developed to streamline and speed up these calculations.

Higher-order Continuum Models for Twisted Bilayer Graphene

2/26/2026 | M. Luskin (U. Minnesota)

Twisted bilayer graphene (TBG) is obtained by stacking two sheets of graphene on top of each other with a relative twist. At incommensurate twist angles, TBG is not periodic and thus does not admit a Brillouin zone or periodic branches of spectrum. Instead, the atoms form a structure which is approximately periodic with respect to the so-called moire lattice, whose unit-cell area is inversely proportional to the square of the twist angle.

Van der Waals Quantum Dots on Layered Hexagonal Boron Nitride

2/26/2026 | T. Norris and Z. Mi (University of Michigan)

Semiconductor quantum dots (QD) promise unique electronic, optical, and chemical properties, which can be exquisitely tuned by controlling the composition, size, and morphology. Semiconductor QDs have been synthesized primarily via two approaches, namely, epitaxial growth and wet-chemical synthesis.

Research Highlights