Related papers: Anchoring molecular rotors by on-surface synthesis
Solvation is a notoriously difficult and nagging problem for the rigorous theoretical description of chemistry in the liquid phase. Successes and failures of various approaches ranging from implicit solvation modeling through dielectric…
This paper proposes a machine learning (ML) method to predict stable molecular geometries from their chemical composition. The method is useful for generating molecular conformations which may serve as initial geometries for saving time…
Over the past decade, extensive research into single-atom catalysts (SACs) has revealed that the catalytic behavior of metal adatoms is highly dependent on how they interact with their support. A strong dependence on the local coordination…
A suitable scheme to continuously create inversion on an optical clock transition with negligible perturbation is a key missing ingredient required to build an active optical atomic clock. Re- pumping of the atoms on the narrow transition…
Scanning tunneling microscope (STM) has presented a revolutionary methodology to the nanoscience and nanotechnology. It enables imaging the topography of surfaces, mapping the distribution of electronic density of states, and manipulating…
The field of single atom catalysis (SAC) has expanded greatly in recent years. While there has been much success developing new synthesis methods, a fundamental disconnect exists between most experiments and the theoretical computations…
Quantum simulation of chemical systems is one of the most promising near-term applications of quantum computers. The variational quantum eigensolver, a leading algorithm for molecular simulations on quantum hardware, has a serious…
Many biological functions are executed by molecular machines, which consume energy and convert it into mechanical work. Biological machines have evolved to transport cargo, facilitate folding of proteins and RNA, remodel chromatin and…
Quantum manipulation of molecular radical spins provides a crucial platform for exploring emergent phenomena in many-body systems. Here, we combine surface-confined synthesis with scanning tunneling microscopy(STM)tip-induced…
Following excitation by a strong ultra-short laser pulse, molecules develop coordinated rotational motion, exhibiting transient alignment along the direction of the laser electric field, followed by periodic full and fractional revivals…
The orientation of individual C60 molecules adsorbed on Cu(100) is reversibly switched when the tip of a scanning tunneling microscope is approached to contact the molecule. The probability of switching rises sharply upon displacing the tip…
Using first-principles calculations we analyze the electronic transport properties of a recently proposed anthraquinone based electrochemical switch. Robust conductance on/off ratios of several orders of magnitude are observed due to…
On-surface synthesis (OSS) involving relatively high energy barriers remains challenging due to a typical dilemma: firm molecular anchor is required to prevent molecular desorption upon the reaction, whereas sufficient lateral mobility is…
We analyse recently proposed physical implementations of a quantum computer based on polar molecules. A set of general requirements for a molecular system is presented, which would provide an optimal combination of quantum gate times,…
We propose a simple and reliable method to measure the liquid crystal surface anchoring strength by molecular simulation. The method is based on the measurement of the long-range fluctuation modes of the director in confined geometry. As an…
The biomolecules in and around a living cell -- proteins, nucleic acids, lipids, carbohydrates -- continuously sample myriad conformational states that are thermally accessible at physiological temperatures. Simultaneously, a given…
Cats use the connection governing parallel transport in the space of shapes to land safely on their feet. Here we argue that this connection also explains the impressive performance of molecular motors by enabling molecules to evade…
The electronic structure of magnetic lanthanide atoms is fascinating from a fundamental perspective. They have electrons in a submerged open 4f shell lying beneath a filled 6s shell with strong relativistic correlations leading to a large…
We have carried out a preliminary design and simulation of a single-electron resistive switch based on a system of two linear, parallel, electrostatically-coupled molecules: one implementing a single-electron transistor and another serving…
We model the dynamics of a processive or rotary molecular motor using a renewal processes, in line with the work initiated by Svoboda, Mitra and Block. We apply a functional technique to compute different types of multiple-time correlation…