Related papers: The Conformational Space of a Flexible Amino Acid …
Amorphous boron nitride (\textrm{$\alpha$}-BN) is a promising ultrathin barrier for nanoelectronics, yet the atomistic mechanisms governing its chemical stability remain poorly understood. Here, we investigate the structure-property…
We have investigated the electronic structure of graphene supported on Re(0001) before and after the intercalation of one monolayer of Ag by means of angle-resolved photoemission spectroscopy measurements and density functional theory…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
In the quest for better energy storage solutions, the role of designing effective electrodes is crucial. Previous research has shown that using materials like single-side fluorinated graphene can improve the stability of ion insertion in…
In this article, we discuss metal-protein interactions in the Ag-lysozyme complex by spectroscopic measurements. The analysis of the variation in relative intensities of SERS bands reveal the orientation and the change in conformation of…
Layered black arsenic (b-As) has recently emerged as a new anisotropic two-dimensional (2D) semiconducting material with applications in electronic devices. Understanding factors affecting the ambient stability of this material remains…
We explore the potential energy surfaces for NH molecules interacting with alkali-metal and alkaline-earth atoms using highly correlated ab-initio electronic structure calculations. The surfaces for interaction with alkali-metal atoms have…
Precise control over thin film morphology is critical for optimizing material properties across diverse technological applications, as the growth mode (whether 2D layer-by-layer or 3D island formation)determines key functional properties…
It is a general challenge to design highly active or selective earth-abundant metals for catalytic hydrogenation. Here, we demonstrated an effective computational approach based on inverse molecular design theory to deterministically search…
Graphene, one of the strongest materials ever discovered, triggered the exploration of many 2D materials in the last decade. However, the successful synthesis of a stable nanomaterial requires a rudimentary understanding of the relationship…
Transition metal surfaces catalyse a broad range of thermally-activated reactions involving carbon-containing-species -- from atomic carbon to small hydrocarbons or organic molecules, and polymers. These reactions yield well-separated…
Highly oriented pyrolytic graphite (HoPG) may be the only known monatomic crystal with the ability to host naturally formed moire patterns on its cleaved surfaces, which are coherent over micrometer scales and with discrete sets of twist…
Antiagglomerants (AAs) are surface active molecules widely used in the rubber and petroleum industry, among others. In the petroleum industry, it is believed that AAs strongly adsorb to the surface of hydrate particles to prevent the growth…
Engineering wear models are generally empirical and lack connections to the physical processes of debris generation at the nanoscale to microscale. Here, we thus analyze wear particle formation for sliding interfaces in dry contact with…
The idea that structural disorder might be a novel mechanism of protein interaction is widespread in the Literature, although the number of statistically significant structural studies supporting this is surprisingly low. At variance with…
There is mounting evidence indicating that relaxation dynamics in liquids approaching their glass transition not only becomes increasingly cooperative (1,2) but the relaxing regions also become more compact in shape(3-7). While the surface…
We report a molecular dynamics study of the contact between a rigid solid with a randomly rough surface and an elastic block with a flat surface. We study the contact area and the interfacial separation from small contact (low load) to full…
A plane-wave density functional theory is used to predict the work functions of Au/Mg decorated Au(100), Mg(001), and stochiometric AuMg alloy surfaces. We find, that irrespective of the details, all Au/Mg systems containing Mg on the…
Interfaces have long been known to be the key to many mechanical and electric properties. To nickel base superalloys which have perfect creep and fatigue properties and have been widely used as materials of turbine blades, interfaces…
Two-dimensionally extended amorphous carbon ("amorphous graphene") is a prototype system for disorder in 2D, showing a rich and complex configurational space that is yet to be fully understood. Here we explore the nature of amorphous…