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Structural changes induced by chemical reactions critically determine the catalytic performance and mechanism. However, precise tracking of the three-dimensional (3D) atomic structural evolution of individual bimetallic nanocatalysts…
Using numerical simulations, we study the dynamical evolution of particles interacting via competing long-range repulsion and short-range attraction in two dimensions. The particles are compressed using a time-dependent quasi-one…
From nanoscale devices including sensors, electronics, or biocompatible coatings to macroscale structural, automotive or aerospace components, fundamental understanding of plasticity and fracture can guide the realization of materials that…
Hyperspectral neutron tomography is an effective method for analyzing crystalline material samples with complex compositions in a non-destructive manner. Since the counts in the hyperspectral neutron radiographs directly depend on the…
The application of nanocrystals as heterogeneous catalysts and plasmonic nanoparticles requires fine control of their shape and chemical composition. A promising idea to achieve synergistic effects is to combine two distinct chemical and/or…
In this work we developed a RAFT polymerization model taking into account the main reactions of the experimental RAFT process and implemented that model in dissipative particle dynamics (DPD). With a help of a kinetic model based on the…
Cell spreading is investigated at various scales in order to understand motility of living cells which is essential for a range of physiological activities in higher organisms as well as in microbes. At a microscopic scale, it has been seen…
Thanks to a constant energy input, active matter can self-assemble into phases with complex architectures and functionalities such as living clusters that dynamically form, reshape and break-up, which are forbidden in equilibrium materials…
The charge state of a molecule governs its physicochemical properties, such as conformation, reactivity and aromaticity, with implications for on-surface synthesis, catalysis, photo conversion and applications in molecular electronics. On…
The control of acidity influences the structural assembly of biopolymers that are essential for a wide range of applications. Its miniaturization can increase the speed and the possibilities of combinatorial throughput for their…
We study ground states of a hybrid system consisting of a polymer and an attractive nanowire by means of computer simulations. Depending on structural and energetic properties of the substrate, we find different adsorbed polymer…
A phase controlled wave packet, recently used in experiment of wave packet interferometry of adiatomic molecule, is investigated to obtain mesoscopic superposition structures, useful in quantum metrology. This analysis provides a new way of…
Building structures with hierarchical order through the self-assembly of smaller blocks is not only a prerogative of nature, but also a strategy to design artificial materials with tailored functions. We explore in simulation the…
Polymeric nitrogen with single bonds can be created from the molecular form at high pressure and due to large energy difference between triple and single bonds it is interesting as energetic material. Its structure and properties are,…
Characterization of medium-range order in amorphous materials and its relation to short-range order is discussed. A new topological approach is presented here to extract a hierarchical structure of amorphous materials, which is robust…
The properties of bulk nanostructured materials are often controlled by atomic scale features like segregation along defects or composition gradients. Here we discuss about the complimentary use of TEM and APT to obtain a full description…
Fatigue and aging of materials are, in large part, determined by the evolution of the atomic-scale structure in response to strains and perturbations. This coupling between microscopic structure and long time scales remains one of the main…
The symmetrized Density-Matrix-Renormalization-Group (DMRG) method is used to study linear and nonlinear optical properties of Free base porphine and metallo-porphine. Long-range interacting model, namely, Pariser-Parr-Pople (PPP) model is…
As data-centric computing advances, energy-efficient interconnects are increasingly critical for AI-driven systems. Traditional metal conductors face severe limitations at nanoscale due to increased resistivity from surface scattering. In…
Fusion-based metal additive manufacturing (AM) is a disruptive technology that can be employed to fabricate metallic component of near-net-shape with an unprecedented combination of superior properties. However, the interrelationship…