State-of-the art experimental techniques such as scanning tunneling microscopy have great difficulties in extracting detailed structural information about molecules adsorbed on surfaces. By combining atomic force microscopy and Kelvin probe force microscopy with ab initio calculations, we demonstrate that we can obtain a wealth of detailed structural information about the molecule itself and it...

Interfacial topological states are a key element of interest for topological insulator thin films, and their properties can depend sensitively on the atomic bonding configuration. We employ in situ nonresonant and resonant surface x-ray scattering to study the interfacial and internal structure of a prototypical topological film system: Bi2Te3 grown on Si(111). The results reveal a Te-dominated...

Ab initio calculations using DFT were performed to establish a stable crystal structure of Mn(BH4)2. The crystal structure of Mn(BH4)2 is found to be orthorhombic with space group Fddd (No. 70). The electronic density of states shows that manganese borohydride is of metallic nature without a band gap. Our calculations showed that the interaction between Mn atoms and BH4 complexes has an ionic c...

Cold spray coatings are considered promising for surface protection of light metal substrates but the mechanisms of bonding and coating build-up are still poorly understood and are the subject of continuing debate. A variety of coating/substrate combinations have been characterised in detail using electron microscopy to examine the nature of the interparticle and particle/substrate interfaces. ...

CD spectra for homooligomers (n = 4, 6, 8) of (1S,4R,5R)-5-syn-carboxy-2-azabicyclo[2.1.1]hexane (MPCA), a methano-bridged pyrrolidine β-carboxylic acid, suggest an ordered secondary structure. Even in the absence of internal hydrogen bonding, solution NMR, X-ray, and in silico analyses of the tetramer are indicative of conformations with trans-amides and C(5)-amide-carbonyls oriented toward th...

We present a new artificial chemistry simulator based on simple physical and chemical rules. The simulator relies on a simplification of bonding and internal energy concepts found in chemistry to model simple, large scale, chemical reactions without delay between computation and visualization. Energy introduction and removal can be controlled in the simulations in order to modulate reaction rat...

We present a new fabrication scheme for 3D-networked, cylindrical microfluidic (MF) channels based on shaping, bonding, and assembly of sucrose fibers. It is a simple, cleanroom-free, and environment-friendly method, ideal for rapid prototyping of lab-on-a-chip devices. Despite its simplicity, it can realize complex 3D MF channel architectures such as cylindrical tapers, internal loops, end-to-...

2014 We propose a model for liquid water in which the bonding states of each molecule are represented by a 5-level equivalent system. The structural effects are taken into account in a theoretical approach of the « meanfield » type, the mean-field (internal pressure) being supposed to decrease when the number of 4-bonded molecules increases. The model predicts the dependence of several thermody...