Related papers: Gradient Bundle Analysis: A Full Topological Appro…
This paper introduces a geometric mechanics framework for constrained systems on principal bundles through \emph{compatible pairs} $(\mathcal{D}, \lambda)$, addressing fundamental challenges in gauge-constrained physical systems. We…
The adatom arrays on surfaces offer an ideal playground to explore the mechanisms of chemical bonding via changes in the local electronic tunneling spectra. While this information is readily available in hyperspectral scanning tunneling…
LiDAR bundle adjustment (BA) is an effective approach to reduce the drifts in pose estimation from the front-end. Existing works on LiDAR BA usually rely on predefined geometric features for landmark representation. This reliance restricts…
Many types of cells are able to accurately sense shallow gradients of chemicals across their diameters, allowing the cells to move towards or away from chemical sources. This chemotactic ability relies on the remarkable capacity of cells to…
The ammonia dimer (NH3)2 has been investigated using high--level ab initio quantum chemistry methods and density functional theory (DFT). The structure and energetics of important isomers is obtained to unprecedented accuracy without…
Background: Virtual Screening (VS) has become an essential tool in drug discovery, enabling the rapid and cost-effective identification of potential bioactive molecules. Among recent advancements, Graph Neural Networks (GNNs) have gained…
Generalized hydrodynamics (GHD) is a recent theoretical approach that is becoming a go-to tool for characterizing out-of-equilibrium phenomena in integrable and near-integrable quantum many-body systems. Here, we benchmark its performance…
Computing the grain boundary (GB) counterparts to bulk phase diagrams represents an emerging research direction. Using a classical embrittlement model system Ga-doped Al alloy, this study demonstrates the feasibility of computing…
Molecular dynamics (MD) has long been the de facto choice for simulating complex atomistic systems from first principles. Recently deep learning models become a popular way to accelerate MD. Notwithstanding, existing models depend on…
Gamma-ray bursts (GRBs) are challenging to identify due to their transient nature, complex temporal profiles, and limited observational datasets. We address this with a one-dimensional convolutional neural network integrated with an…
Higher bundles are homotopy coherent generalisations of classical fibre bundles. They appear in numerous contexts in geometry, topology and physics. In particular, higher principal bundles provide the geometric framework for higher-group…
Molecular dynamic simulations are important in computational physics, chemistry, material, and biology. Machine learning-based methods have shown strong abilities in predicting molecular energy and properties and are much faster than DFT…
The accurate calculation of the (differential) correlation energy is central to the quantum chemical description of bond-formation and bond-dissociation processes. In order to estimate the quality of single- and multi-reference approaches…
A molecule's geometry, also known as conformation, is one of a molecule's most important properties, determining the reactions it participates in, the bonds it forms, and the interactions it has with other molecules. Conventional…
Graphical models are popular tools for exploring relationships among a set of variables. The Gaussian graphical model (GGM) is an important class of graphical models, where the conditional dependence among variables is represented by nodes…
Determining the aqueous solubility of molecules is a vital step in many pharmaceutical, environmental, and energy storage applications. Despite efforts made over decades, there are still challenges associated with developing a solubility…
The generalized Langevin mode analysis (GLMA) is applied to chemical reactions in biomolecules in solution. The theory sees a chemical reaction in solution as a barrier crossing process, similar to the Marcus theory. The barrier is defined…
We analyze the properties of the exact solution obtained by us recently for the extended Hetiler-London model for chemical bonding which has an analytic form. The emphasis is put on defining two-particle entanglement correlation as the…
In our previous paper (Phys. Rev. B {\bf 89}, 165430 (2014)) we have found that in graphene, in distinction to the four occupied bands, which can be described by the simple tight-binding model (TBM) with four atomic orbitals per atom, the…
Chemical bonds are considered in light of correlation of valence electrons that is strengthened when the bond is dissociated. In the framework of the unrestricted Hartree-Fock single-reference version of the configuration interaction…