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Metal-organic frameworks (MOFs) are promising materials for gas sensing but are often limited to single-use detection. We demonstrate a hybridization strategy synergistically deploying conductive MOFs (cMOFs) and conductive polymers (cPs)…
In biological and synthetic materials, many important processes involve charges that are present in a medium with spatially varying dielectric permittivity. To accurately understand the role of electrostatic interactions in such systems, it…
The recent discovery of electro-active polymers has shown great promises in the field of soft robotics, and was logically followed by experimental, numerical and theoretical developments. Most of these studies were concerned with systems…
Liquid crystal elastomers represent a novel class of programmable shape-transforming materials whose shape change trajectory is encoded in the material's nematic director field. Using three-dimensional nonlinear finite element…
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory (DFT-D) to design…
Covalent organic frameworks (COFs) offer a high degree of chemical and structural flexibility. There is a large family of COFs built from 2D sheets that are stacked to form extended crystals. While it has been common to represent the…
Exploiting the emerging nanoscale periodicities in epitaxial, single-crystal thin films is an exciting direction in quantum materials science: confinement and periodic distortions induce novel properties. The structural motifs of interest…
Introducing symmetry breaking in materials enables the emergence of functionalities. This can be microscopically and macroscopically driven by applying external stimuli such as mechanical stress, electric field, temperature, and chemical…
Organic and molecule-based magnets are not easily attainable, because to introduce stable paramagnetic centers to pure organic systems is challenging. Crystalline covalent organic frameworks (COFs) with high designability and chemical…
Multiferroic BiFeO$_3$ (BFO) possesses a rich phase diagram that allows strain tuning of its properties in thin-film form. In particular, at large compressive strain, a supertetragonal (T) phase with giant polarization is stabilized over…
Long-range electrostatics and polarization remain central obstacles to extending machine learning interatomic potentials (MLIPs) to ionic, polar, and interfacial systems. Here, we introduce a semi-local framework for learning electrostatics…
The surface charge associated with the spontaneous polarization in ferroelectrics is well known to cause a depolarizing field that can be particularly detrimental in the thin-film geometry desirable for microelectronic devices. Incomplete…
While offering unprecedented resolution of atomic and electronic structure, Scanning Probe Microscopy techniques have found greater challenges in providing reliable electrostatic characterization at the same scale. In this work, we…
Recent observations of unusual ferroelectricity in thin films of HfO_2 and related materials have attracted broad interest to the materials and led to the emergence of a number of competing models for observed behaviors. Here we develop the…
Molecular self-assembly has been extensively used for surface modification of metals and oxides for a variety of applications, including molecular and organic electronics. One of the goals of this research is to learn how the electronic…
Two-dimensional ferroelectrics with robust polarization offer promising opportunities for non-volatile memory, field-effect transistors, and optoelectronic devices. However, the impact of lattice deformation on polarization and photoinduced…
Prototype optical microscopes, built to pursue developments in advanced imaging techniques, need specific optomechanical constructions: preferably with high flexibility in the elements arrangement, easy access to the optical paths,…
Metal--organic frameworks (MOFs) are a family of chemically diverse materials, with applications in a wide range of fields covering engineering, physics, chemistry, biology and medicine. Research so far has focused almost entirely on…
Photonic molecules, i.e. artificial structures composed of coherently coupled optical cavities, are paradigmatic systems for investigating fundamental phenomena across photonics, quantum optics and topological physics. In recent years,…
CALF-20 was recently identified as a novel benchmark sorbent for CO$_2$ capture at the industrial scale, however comprehensive atomistic insight into its mechanical/thermal properties under working conditions is still lacking. In this…