Related papers: Van der Waals-Driven Network Restructuring Explain…
Many recent advances in our understanding of two-dimensional (2D) electron systems stem from van der Waals (vdW) heterostructures. The assembly process relies on the weak bonding across interfaces between layered vdW compounds, making it…
The structure of liquid water at ambient conditions is studied in ab initio molecular dynamics simulations using van der Waals (vdW) density-functional theory, i.e. using the new exchange-correlation functionals optPBE-vdW and vdW-DF2.…
We study the interplay between structural and conductivity (composite) disorder and the collective electrical response in random networks models. Translating the problem of time-dependent electrical response (resonance and transient…
Characterizing the softness of deformable materials having partial elastic and partial viscous behaviour via soft lubrication experiments has emerged as a versatile and robust methodology in recent times. However, a straightforward…
Highly stretchable and self-healable supramolecular elastomers are promising materials for future soft electronics, biomimetic systems, and smart textiles, due to their dynamic cross-linking bonds. The dynamic or reversible nature of the…
Understanding the relationship between the microscopic structure and topology of a material and its macroscopic properties is a fundamental challenge across a wide range of systems. Here, we investigate the viscoelasticity of DNA nanostar…
Weak-coupling phenomena of the two-dimensional Hubbard model is gaining momentum as a new interesting research field due to its extraordinarily rich behavior as a function of the carrier density and model parameters. Salmhofer [{\it Commun.…
We analyze van der Waals interactions between two rigid polymers with sequence-specific, anisotropic polarizabilities along the polymer backbones, so that the dipole moments fluctuate parallel to the polymer backbones. Assuming that each…
Sliding and twisting van der Waals layers with respect to each other gives rise to moir\'e structures with emergent electronic properties. Electrons in these moir\'e structures feel weak potentials that are typically in the tens of…
The relaxation of twist in elastic filaments often drives conformational changes. We explore this paradigm using all-atom computations and report the formation of novel supercoiled shapes in individual carbon nanotubes (CNTs). Decreasing…
Understanding ionic transport under strong confinement is crucial for the design of next-generation energy, catalytic, and information-processing materials; however, repeated field-driven ion motion often degrades conventional solid…
Fracture resistance of blood clots plays a crucial role in physiological hemostasis and pathological thromboembolism. Although recent experimental and computational studies uncovered the poro-viscoelastic property of blood clots and its…
The bulk piezoelectric response, as measured by the piezoelectric modulus tensor (\textbf{d}), is determined by a combination of charge redistribution due to strain and the amount of strain produced by the application of stress (stiffness).…
Rheological responses are the most relevant features to describe soft matter. So far, such constitutive relations are still not well understood in terms of small scale properties, although this knowledge would help the design of synthetic…
This work presents a survey of mechanical models describing van der Waals interactions between 2D materials, encompassing both continuous elastomer-like materials and discrete (crystalline) 2D materials such as graphene. These interactions…
The electronic structure in unconventional superconductors holds a key to understand the momentum-dependent pairing interactions and the resulting superconducting gap function. In superconducting Fe-based chalcogenides, there have been…
The theoretical description of sparse matter attracts much interest, in particular for those ground-state properties that can be described by density functional theory (DFT). One proposed approach, the van der Waals density functional…
Van der Waals heterostructures (VdWHs) composed of 2D materials have attracted significant attention in recent years due to their intriguing optical properties, such as strong light-matter interactions and large intrinsic anisotropy. In…
Interplay between structure and function in atomically thin crystalline nanoribbons is sensitive to their conformations yet the ability to prescribe them is a formidable challenge. Here, we report a novel paradigm for controlled nucleation…
Sparse matter is characterized by regions with low electron density and its understanding calls for methods to accurately calculate both the van der Waals (vdW) interactions and other bonding. Here we present a first-principles density…