Related papers: Molecular Tools for Non-Planar Surface Chemistry
We run numerical simulations of molecular clouds (MCs), adopting properties similar to those found in the Central Molecular Zone (CMZ) of the Milky Way. For this, we employ the moving mesh code Arepo and perform simulations which account…
Infrared spectroscopy currently requires the use of bulky, expensive, and/or fragile spectrometers. For gas sensing, environmental monitoring, or other applications in the field, an inexpensive, compact, robust on-chip spectrometer is…
This article examines recent research in molecular communications from a telecommunications system design perspective. In particular, it focuses on channel models and state-of-the-art physical layer techniques. The goal is to provide a…
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…
The ability to engineer localized surface plasmon resonances at large scale usually relies on precise nanoscale patterning. Here, we demonstrate that mid-infrared plasmonic responses can instead emerge in unpatterned polysilicon films…
The THERMOS toolkit has been developed to calculate radiative properties of plasmas. This article contains a brief survey of some of its key features used by calculation of opacities and emissivities and by analysis of specific experiments.…
Scanning probe microscopy (SPM) is a powerful technique for mapping nanoscale surface properties through tip-sample interactions. Thermal scanning-probe lithography (tSPL) is an advanced SPM variant that uses a silicon tip on a heated…
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…
Machine learning plays an important and growing role in molecular simulation. The newest version of the OpenMM molecular dynamics toolkit introduces new features to support the use of machine learning potentials. Arbitrary PyTorch models…
Effective representation of molecules is a crucial factor affecting the performance of artificial intelligence models. This study introduces a flexible, fragment-based, multiscale molecular representation framework called t-SMILES…
Generative machine learning models for exploring chemical space have shown immense promise, but many molecules they generate are too difficult to synthesize, making them impractical for further investigation or development. In this work, we…
Non-linear absorption phenomena induced by controlled irradiation with a femtosecond laser beam can be used to tailor materials properties within the bulk of substrates. One of the most successful applications of this technique is the…
Discrete simulation methods are efficient tools to investigate the complex behaviors of complex fluids made of either dry granular materials or dilute suspensions. By contrast, materials made of soft and/or concentrated units (emulsions,…
Dream of developing molecule-based logic and memory device is more than 70-year-old. Presently, molecule-based devices are also considered for quantum computation hardware. The recent studies have shown the molecule connected to metal leads…
Contour integrals in the complex plane are the basis of effective numerical methods for computing matrix functions, such as the matrix exponential and the Mittag-Leffler function. These methods provide successful ways to solve partial…
In astrochemistry, computational methods play a crucial role in addressing fundamental astronomical questions. Interstellar molecules profoundly influence the chemistry and physics of the interstellar medium (ISM), playing pivotal roles in…
The tip of a scanning tunnelling microscope can inject hot electrons into a surface with atomic precision. Their subsequent dynamics and eventual decay can result in atomic manipulation of an adsorbed molecule, or in light emission from the…
Scanning electron microscopy (SEM), a century-old technique, is today a ubiquitous method of imaging the surface of nanostructures. However, most SEM detectors simply count the number of secondary electrons from a material of interest, and…
The molecular simulations solve the equation of motion of molecular systems, making 3D shapes of molecules four-dimensional by adding the time coordinate. These methods have a great potential in drug discovery because they can realistically…
This chapter provides a brief introduction to the theory and practice of spatial stochastic simulations. It begins with an overview of different methods available for biochemical simulations highlighting their strengths and limitations.…