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Liquid structure at solid-liquid interfaces is critical for many natural and engineered processes ranging from biological signal transduction to electrochemical energy conversion. Advanced experimental and computational methods have…
Controlled organic functionalization of silicon surfaces as integral part of semiconductor technology offers new perspectives for a wide range of applications. The high reactivity of the silicon dangling bonds, however, presents a major…
A system formed by a crowded environment of catalytic obstacles and complex oscillatory chemical reactions is inquired. The obstacles are static spheres of equal radius, which are placed in a random way. The chemical reactions are carried…
Carbon-based caged and heterocyclic compounds tend to have strained molecular structures leading to high heats of formation and energetic behavior. In the current paper, molecular modelling calculations for 10 caged compounds of this type…
Optomechanical crystals (OMCs) are a promising and versatile platform for transduction between mechanical and optical fields. However, the release from the substrate used in conventional suspended OMCs also prevents heat-carrying noise…
Solution-processable interlayers are an important building block for the commercialization of organic electronic devices such as organic solar cells. Here, the potential of cross-linking to provide an insoluble, stable and versatile charge…
Single molecular rotor is an important component for constructing bot-tom-up molecular mechanical machines and a window for shedding light on complex physical and chemical questions about motions of organic molecules on surfaces. Stability…
Spin-orbit coupling (SOC) lifts molecular orbital degeneracy, enabling bi-level electronic platforms suitable for next-generation digital devices. However, common light-atom molecular feedstocks exhibit weak SOC due to the absence of heavy…
Supramolecular chemistry protocols applied on surfaces offer compelling avenues for atomic scale control over organic-inorganic interface structures. In this approach, adsorbate-surface interactions and two-dimensional confinement can lead…
Here we focus on the challenge of verifying the correctness of molecular implementations of abstract chemical reaction networks, where operation in a well-mixed "soup" of molecules is stochastic, asynchronous, concurrent, and often involves…
Controlled atomic scale fabrication of functional devices is one of the holy grails of nanotechnology. The most promising class of techniques that enable deterministic nanodevice fabrication are based on scanning probe patterning or surface…
Reliable molecular property prediction is essential for various scientific endeavors and industrial applications, such as drug discovery. However, the data scarcity, combined with the highly non-linear causal relationships between…
Recent theoretical investigations have indicated that rapid optical cycling should be feasible in complex polyatomic molecules with diverse constituents, geometries and symmetries. However, as a composite molecular mass grows, so does the…
The field of single atom catalysis (SAC) has expanded greatly in recent years. While there has been much success developing new synthesis methods, a fundamental disconnect exists between most experiments and the theoretical computations…
Scanning Probe Microscopy (SPM) techniques have shown great potential in fabricating nanoscale structures endowed with exotic quantum properties achieved through various manipulations of atoms and molecules. However, precise control…
We report static and dynamic first-principles calculations that provide atomistic pictures of the initial stage of the oxidation processes occurring at the ($11\bar20$) surface of 4H-SiC. Our results unveil reaction pathways and their…
Surface-enhanced Raman scattering (SERS) is a critical tool for chemical sensing and spectroscopy, and a key question is how to optimally design nanostructures for maximizing SERS. We present fundamental limits on spatially-averaged SERS…
The success of topological insulators (TI) in creating devices with unique functionalities is directly connected to the ability of coupling their helical spin states to well defined perturbations. However, up to now, TI-based…
Molecular communication (MC) is emerging paradigm that employs molecules as information carriers, inspired by biological signaling processes. Existing modulation schemes such as on-off keying (OOK), although simple to implement, suffer from…
The most essential concept in concurrent multiscale methods involving atomistic-continuum coupling is how to define the relation between atomistic and continuum regions. A well-known coupling method that has been frequently employed in…