Related papers: Atomic Force Microscopy Simulations for CO-functio…
Despite the rapid and significant advancements in deep learning for Quantitative Structure-Activity Relationship (QSAR) models, the challenge of learning robust molecular representations that effectively generalize in real-world scenarios…
The enormous structural and chemical diversity of metal-organic frameworks (MOFs) forces researchers to actively use simulation techniques on an equal footing with experiments. MOFs are widely known for outstanding adsorption properties, so…
This study presents an advanced numerical framework that integrates experimentally acquired Atomic Force Microscope (AFM) data into high-fidelity simulations for adhesive rough contact problems, bridging the gap between experimental physics…
Coarse-graining (CG) of molecular simulations simplifies the particle representation by grouping selected atoms into pseudo-beads and drastically accelerates simulation. However, such CG procedure induces information losses, which makes…
In this activity, students will make a working model of an atomic force microscope (AFM). A permanent magnet attached to a compact disc (CD) strip acts as the sensor. The sensor is attached to a base made from Legos. Laser light is…
Coarse-grained (CG) molecular dynamics enables the study of biological processes at temporal and spatial scales that would be intractable at an atomistic resolution. However, accurately learning a CG force field remains a challenge. In this…
In this paper, we present a novel closed-form model (CFM) for accurate and fast evaluation of nonlinear interference in modern ultrawideband coherent optical fiber communication systems. Starting from the Gaussian noise model (GN model),…
We derived an approximate non-linear interference (NLI) closed-form model (CFM), capable of handling a very broad range of optical WDM system scenarios. We tested the CFM over 8500 randomized C-band WDM systems, of which 6250 were…
We have used the scanning charged tip of an Atomic Force Microscope (AFM) to produce images of the conductance variation of a quantised 1D ballistic channel. The channel was formed using electron beam defined 700 nm wide split gate surface…
We investigated insulating Cu$_2$N islands grown on Cu(100) by means of combined scanning tunneling microscopy and atomic force microscopy with two vastly different tips: a bare metal tip and a CO-terminated tip. We use scanning tunneling…
Structured metallic tips are increasingly important for optical spectroscopies such as tip-enhanced Raman spectroscopy (TERS), with plasmonic resonances frequently cited as a mechanism for electric field enhancement. We probe the local…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
The use of machine learning to estimate the energy of a group of atoms, and the forces that drive them to more stable configurations, has revolutionized the fields of computational chemistry and materials discovery. In this domain, rigorous…
Atomistic foundation models (AFMs) have great promise as accurate interatomic potentials, and have enabled data-efficient molecular dynamics simulations with near quantum mechanical accuracy. However, AFMs remain markedly slower at…
Intermodulation atomic force microscopy (ImAFM) is a mode of dynamic atomic force microscopy that probes the nonlinear tip-surface force by measurement of the mixing of multiple tones in a frequency comb. A high $Q$ cantilever resonance and…
Generative adversarial nets (GANs) have become a preferred tool for tasks involving complicated distributions. To stabilise the training and reduce the mode collapse of GANs, one of their main variants employs the integral probability…
In this study, a novel approach is demonstrated for converting calorimeter images from fast simulations to those akin to comprehensive full simulations, utilizing conditional Generative Adversarial Networks (GANs). The concept of pix2pix is…
Atomic force microscopy is based on tip sample interaction, which is determined by the properties of tip and sample. Unfortunately, in particular in ambient conditions the tip as well as the sample are contaminated, and it is not clear how…
Structural and mechanical differences between cancerous and healthy tissue give rise to variations in macroscopic properties such as visual appearance and elastic modulus that show promise as signatures for early cancer detection. Atomic…
We present a theoretical study of the measurements of photoinduced force microscopy (PiFM) for composite molecular systems. Using the discrete dipole approximation, we calculate the self-consistent response electric field of the entire…