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The discovery of novel phases of matter is at the core of modern physics. In quantum materials, subtle variations in atomic-scale interactions can induce dramatic changes in macroscopic properties and drive phase transitions. Despite their…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
Area-selective atomic layer deposition is a key technology for modern microelectronics as it eliminates alignment errors inherent to conventional approaches by enabling material deposition only in specific areas. Typically, the selectivity…
Solid-state synthesis from powder precursors is the primary processing route to advanced multicomponent ceramic materials. Designing ceramic synthesis routes is usually a laborious, trial-and-error process, as heterogeneous mixtures of…
To aid in the automation of inorganic materials synthesis, we introduce an algorithm (ARROWS3) that guides the selection of precursors used in solid-state reactions. Given a target phase, ARROWS3 iteratively proposes experiments and learns…
Crystallization often proceeds through successive stages that lead to a gradual increase in organization. Using molecular simulation, we determine the nucleation pathway for solid solutions of copper and gold. We identify a new nucleation…
Decarbonizing the global energy supply requires more efficient heating and cooling systems. Model predictive control enhances the operation of cooling and heating systems but depends on accurate system models, often based on control…
The pre-patterning of a substrate to create energetically more attractive or repulsive regions allows one to generate a variety of structures in physical vapor deposition experiments. A particular interesting structure is generated if the…
Over recent years, molecular simulations have provided invaluable insights into the microscopic processes governing the initial stages of crystal nucleation and growth. A key aspect that has been observed in many different systems is the…
Nucleation is a key step in the synthesis of new material from solution. Well-established lattice-gas models can be used to gain insight into the basic physics of nucleation pathways involving a single nucleus type. In many situations a…
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…
Diffusion models have recently gained significant attention in robotics due to their ability to generate multi-modal distributions of system states and behaviors. However, a key challenge remains: ensuring precise control over the generated…
We present a novel technique for assessing the dynamics of multiphase fluid flow in the oil reservoir. We demonstrate an efficient workflow for handling the 3D reservoir simulation data in a way which is orders of magnitude faster than the…
There currently exist no quantitative methods to determine the appropriate conditions for solid-state synthesis. This not only hinders the experimental realization of novel materials but also complicates the interpretation and understanding…
Solution precursor thermal spray can become a breakthrough technology for the deposition of coatings with novel chemistries; however, the understanding of the process that the feedstock material undergoes is still poorly understood when…
We present a novel multimodal language model approach for predicting molecular properties by combining chemical language representation with physicochemical features. Our approach, MULTIMODAL-MOLFORMER, utilizes a causal multistage feature…
Non-classical two-step nucleation including preordering and crystal nucleation has been widely proposed to challenge the one-step nucleation framework in diverse materials, while what drives preordering has not been explicitly resolved yet.…
Temperature is a fundamental regulator of chemical and biochemical kinetics, yet capturing nonlinear thermal effects directly from experimental data remains a major challenge due to limited throughput and model flexibility. Recent advances…
Synthesis remains a challenge for advancing materials science. A key focus of this challenge is how to enable selective synthesis, particularly as it pertains to metastable materials. This perspective addresses the question: how can…
The formation mechanisms of aromatic compounds in flame are strongly influenced by the chemical and thermal history that leads to their formation. Indeed, the complex environments that characterize combustion systems do not only affect the…