相关论文: Diamondoid Molecules
Lie groupoids and their associated algebroids arise naturally in the study of the constitutive properties of continuous media. Thus, Continuum Mechanics and Differential Geometry illuminate each other in a mutual entanglement of theory and…
Formed at an early stage of gas-phase ion-molecule chemistry, hydrides -- molecules containing a heavy element covalently bonded to one or more hydrogen atoms -- play an important role in interstellar chemistry as they are the progenitors…
Decades of hardware, methodological, and algorithmic development have propelled molecular dynamics (MD) simulations to the forefront of materials-modeling techniques, bridging the gap between electronic-structure theory and continuum…
The architecture of novel metallic mesostructures obtained via self-organization of growing nanowires has been investigated. Seashell, fungus and lotus leafshaped structures are reproducibly formed by programmable pulse current…
Symmetry-determined nonlinear normal modes, which describe large-amplitude vibrations of diamond lattice, are studied by specific group-theoretical methods. For two of these modes, corresponding to vibrational state with and without…
Deterministic control of the layering configuration of two-dimensional quantum materials plays a central role in studying their emergent electronic properties. Here we demonstrate in-situ control over competing stacking configurations in…
Two-dimensional colloidal suspensions exposed to periodic external fields exhibit a variety of molecular crystalline phases. There two or more colloids assemble at lattice sites of potential minima to build new structural entities, referred…
Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A…
We propose a survey of those oxadiazole compounds, which are mesogenic. We will see that they can have bend-shaped molecules, a biaxial nematic phase, or other interesting peculiarities in the nematic and smectic phase. With large electric…
This paper reviews the new highly interdisciplinary research field studying the behavior of condensed matter systems exposed to radiation. The paper highlights several relevant examples of recent advances in the field and provides a roadmap…
Transition metal di-iodides such as FeI2, NiI2 and CoI2 are an emerging class of 2D magnets exhibiting rich and diverse magnetic behaviour, but their study at the monolayer limit has been severely hindered by fabrication challenges due to…
We report density-functional based molecular dynamics simulations, that show that, with increasing pressure, liquid carbon undergoes a gradual transformation from a liquid with local three-fold coordination to a 'diamond-like' liquid. We…
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…
Bio-conjugated nanomaterials play a promising role in the development of novel supramolecular structures, molecular machines, and biosensing devices. In this study, lipid-conjugated gold nanoparticles were synthesized and allowed to form a…
We performed a first principles investigation on the structural, electronic, and optical properties of crystals made of chemically functionalized adamantane molecules. Several molecular building blocks, formed by boron and nitrogen…
Dynamical coupled-channel approaches are a widely used tool in hadronic physics that allow to analyze different reactions and partial waves in a consistent way. In such approaches the basic interactions are derived within an effective…
We introduce a lattice model of dimers with directional interactions as a paradigm of molecular fluids or strongly correlated Cooper pairs in electronic systems. The model supports an intermediate phase that is common to both systems. There…
We study the effect of the molecular architecture of amphiphilic star polymers on the shape of aggregates they form in water. Both solute and solvent are considered at a coarse-grained level by means of dissipative particle dynamics…
Dynamic metamolecules (DMMs) are composed of a dielectric core made of hydrogel surrounded by randomly-packed plasmonic beads that can display magnetic resonances when excited by light at optical frequencies. Their optical properties can be…
A large number of novel two-dimensional (2D) materials are constantly discovered and deposed into the databases. Consolidate implementation of machine learning algorithms and density functional theory (DFT) based predictions have allowed…