Related papers: Skeletal editing by tip-induced chemistry
Chirality is a ubiquitous phenomenon in the natural world. Many biomolecules without inversion symmetry such as amino acids and sugars are chiral molecules. Measuring and controlling molecular chirality at a high precision down to the…
Retrosynthesis prediction is fundamental to drug discovery and chemical synthesis, requiring the identification of reactants that can produce a target molecule. Current template-free methods struggle to capture the structural invariance…
Nanostructured materials formed via kinetically controlled self-assembly processes gather more interest nowadays. Bicontinuous emulsion gels stabilized by colloidal particles, called bijels, are attractive materials in soft-matter as they…
Charged cyclic polymers, e.g. cyclic DNAs and polypeptides, play enabling roles in organisms, but their synthesis was challenging due to the well known polyelectrolyte effect. To tackle the challenge, we developed a templated method to…
Motivation: Retrosynthesis planning poses a formidable challenge in the organic chemical industry. Single-step retrosynthesis prediction, a crucial step in the planning process, has witnessed a surge in interest in recent years due to…
Molecular dynamics simulations have been used to study a collective atomic transport phenomenon by repeated Ar$^+$ irradiations in the Ti/Pt interfacial system. The ion-induced injection of surface atoms to the bulk, the ejection of bulk…
The shear-thickening behaviour of wormlike micelles, at concentrations just below overlap, remains unexplained. In some cases it has recently been confirmed that very slow relaxations must be present even in the quiescent state -- for…
Thinning of character images is a big challenge. Removal of strokes or deformities in thinning is a difficult problem. In this paper, we have proposed a medial axis based thinning strategy used for performing skeletonization of printed and…
Functional groups and moieties are chemical descriptors of biomolecules that can be used to interpret their properties and functions, leading to the understanding of chemical or biological mechanisms. These chemical building blocks, or…
We report the on-surface synthesis of a non-benzenoid triradical through dehydrogenation of truxene (C27H18) on coinage metal and insulator surfaces. Voltage pulses applied via the tip of a combined scanning tunneling microscope/atomic…
By means of molecular dynamics simulations we investigate the formation of single-chain nanoparticles through intramolecular cross-linking of polymer chains, in the presence of their precursors acting as purely steric crowders in…
We introduce chiral rotational spectroscopy: a new technique that enables the determination of the orientated optical activity pseudotensor components $B_{XX}$, $B_{YY}$ and $B_{ZZ}$ of chiral molecules, in a manner that reveals the…
The actin cortex of an animal cell is a thin polymeric layer attached to the inner side of the plasma membrane. It plays a key role in shape regulation and pattern formation on the cellular and tissue scale and, in particular, generates the…
We have adapted classical molecular dynamics to study the structural and dynamical properties of amorphous silica surfaces. Concerning the structure, the density profile exhibits oscillations perpendicularly to the surface as observed in…
Collagen crosslinking of the cornea (CXL) is commonly employed to prevent or treat keratoconus. Although the change of corneal stiffness induced by CXL surgery can be monitored with non-contact dynamic Optical Coherence Elastography (OCE)…
Biological membranes are complex, dynamic structures essential for cellular compartmentalization, signaling, and mechanical integrity. The molecular organization of eukaryotic membranes has been extensively studied, including the lipid…
Recent research discovered that charge transfer processes in chiral molecules can be spin selective and named the effect chiral-induced spin selectivity (CISS). Follow-up work studied hybrid spintronic devices with conventional electronic…
We present a fast and efficient tight-binding (TB) method for simulating scanning tunneling microscopy (STM) imaging of adsorbate molecules on ultrathin insulating films. Due to the electronic decoupling of the molecule from the metal…
Based on the Monte Carlo kinetic method, we investigated the formation mechanisms of periodical modulations arising along the length of one-dimensional structures. The evolution of initially cylindrical nanowires/slabs at temperatures lower…
Recently, the family of high-resolution scanning probe imaging techniques using decorated tips has been complimented by a method based on inelastic electron tunneling spectroscopy (IETS). The new technique resolves the inner structure of…