相关论文: How Atoms Interact Within Molecules

Nearly all standard force fields employ the 'sum-of-spheres' approximation, which models intermolecular interactions purely in terms of interatomic distances. Nonetheless, atoms in molecules can have significantly non-spherical shapes,…

Molecular dynamics (MD) simulations allow atomistic insights into chemical and biological processes. Accurate MD simulations require computationally demanding quantum-mechanical calculations, being practically limited to short timescales…

Global machine learning force fields (MLFFs), that have the capacity to capture collective many-atom interactions in molecular systems, currently only scale up to a few dozen atoms due a considerable growth of the model complexity with…

Materials engineering using atomistic modeling is an essential tool for the development of qubits and quantum sensors. Traditional density-functional theory (DFT) does however not adequately capture the complete physics involved, including…

Molecular dynamics (MD) simulates the time evolution of atomic systems governed by interatomic forces, and the fidelity of these simulations depends critically on the underlying force model. Classical force fields (CFFs) rely on fixed…

Machine learning force fields (MLFFs) are gradually evolving towards enabling molecular dynamics simulations of molecules and materials with ab initio accuracy but at a small fraction of the computational cost. However, several challenges…

Quantum-mechanically-driven charge polarization and charge transfer are ubiquitous in biomolecular systems, controlling reaction rates, allosteric interactions, ligand-protein binding, membrane transport, and dynamically-driven structural…

Quantum-matter theory (QMT), based on the Schr\"odinger or Dirac equations, is firmly established for both intra- and intermolecular interactions. However, there are two key issues with QMT. First, its applicability to large molecular…

Molecular-level understanding of the interactions between the constituents of an atomic structure is essential for designing novel materials in various applications. This need goes beyond the basic knowledge of the number and types of…

The ability to accurately model interatomic interactions in large-scale systems is fundamental to understanding a wide range of physical and chemical phenomena, from drug-protein binding to the behavior of next-generation materials. While…

Atomistic modeling of thin-film processes provides an avenue not only for discovering key chemical mechanisms of the processes but also to extract quantitative metrics on the events and reactions taking place at the gas-surface interface.…

Recent advances in machine learning force fields (MLFFs) are revolutionizing molecular simulations by bridging the gap between quantum-mechanical (QM) accuracy and the computational efficiency of mechanistic potentials. However, the…

Atomistic modeling is a widely employed theoretical method of computational materials science. It has found particular utility in the study of magnetic materials. Initially, magnetic empirical interatomic potentials or spin-polarized…

This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic fields. The weak-field cases have been studied…

Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…

We present a general formulation of multichannel quantum-defect theory (MQDT) for anisotropic long-range potentials. The theory unifies the treatment of atomic and molecular interactions of all types, and greatly expands the set of…

Realistic physical systems are characterised by emergent interactions across multiple length and time scales, posing a significant challenge for predictive machine learning (ML) models. Most scientific ML models focus on a narrow range of…

To address the computational challenges of ab initio molecular dynamics and the accuracy limitations of empirical force fields, the introduction of machine learning force fields has proven effective in various systems including metals and…

Predicting the adsorption affinity of a small molecule to a target surface is of importance to a range of fields, from catalysis to drug delivery and human safety, but a complex task to perform computationally when taking into account the…

We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…