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BaTiO3 (BTO) is one of the most interesting classes of perovskite materials. The present study has been complied to explore some physical properties such as mechanical, vibrational, thermo-physical, and temperature dependent thermodynamic…
Controlling the polymorph formation in organic semiconductor thin films by the choice of substrate and deposition temperature is a key factor for targeted device performance. Small molecular semiconductors such as the quadrupolar…
Zn(imidazolate)$_2$ metal-organic frameworks (MOFs) exhibit a remarkable degree of polymorphism. Because of their promising industrial applications, many research groups have investigated phase transitions, phase diagram and relative…
Recent experiments have shown that the striking structure formation in dewetting films of evaporating colloidal nanoparticle suspensions occurs in an ultrathin `postcursor' layer that is left behind by a mesoscopic dewetting front. Various…
Atomic layer deposition (ALD) is a promising technique to functionalize particle surfaces for energy applications including energy storage, catalysis, and decarbonization. In this work, we present a set of models of ALD particle coating to…
Aluminum oxide thin films were deposited on silicon substrates under different deposition conditions using pulse pressure metal organic chemical vapour deposition (PP-MOCVD). The current study investigates into the growth mechanism of the…
The use of deep learning methods for modeling fluid flow has drawn a lot of attention in the past few years. In situations where conventional numerical approaches can be computationally expensive, these techniques have shown promise in…
The multivariable theory of nucleation [J. Chem. Phys. 124, 124512 (2006)] is applied to the problem of vapor bubbles formation in pure liquids. The presented self-consistent macroscopic theory of this process employs thermodynamics…
Multimodal molecular representation learning, which jointly models molecular graphs and their textual descriptions, enhances predictive accuracy and interpretability by enabling more robust and reliable predictions of drug toxicity,…
Vapor deposition on polycrystalline films can lead to staggering levels of compressive stress, exceeding even the yield strength of the films. Mysteriously, a significant part of this stress has a reversible nature: it disappears when the…
Synthesis prediction is a key accelerator for the rapid design of advanced materials. However, determining synthesis variables such as the choice of precursor materials is challenging for inorganic materials because the sequence of…
Predictions of nuclear properties far from measured data are inherently imprecise because of uncertainties in our knowledge of nuclear forces and in our treatment of quantum many-body effects in strongly-interacting systems. While the model…
Molecular generative models often assume meaningful latent geometry, but apparent property predictability can reflect sequence-level shortcuts rather than chemical organization. We study this issue in an unsupervised autoregressive…
Due to the lack of phase information, determining the physical parameters of multilayer thin films from measured neutron and X-ray reflectivity curves is, on a fundamental level, an underdetermined inverse problem. This so-called phase…
Predicting phase stabilities of crystal polymorphs is central to computational materials science and chemistry. Such predictions are challenging because they first require searching for potential energy minima and then performing arduous…
Ultra-lean premixed hydrogen combustion is a possible solution to decarbonize industry, while limiting flame temperatures and thus nitrous oxide emissions. These lean hydrogen/air flames experience strong preferential diffusion effects,…
Atomistic control of phase boundaries is crucial for optimizing the functional properties of solid-solution ferroelectrics, yet their microstructural mechanisms remain elusive. Here, we harness machine-learning-driven molecular dynamics to…
Electron beam induced deposition with tungsten hexacarbonyl W(CO)6 as precursors leads to granular deposits with varying compositions of tungsten, carbon and oxygen. Depending on the deposition conditions, the deposits are insulating or…
This paper presents a mechanically bistable mechanism of the compressed pre-curved beam. A governing equation is proposed which can be used to predict and explain the bistability of the compressed pre-curved beam. FE simulations and…
Denoising Diffusion models have shown remarkable performance in generating diverse, high quality images from text. Numerous techniques have been proposed on top of or in alignment with models like Stable Diffusion and Imagen that generate…