1001 papers
This collection explores the fascinating intersection where the laws of physics meet the complex machinery of chemistry. Here, researchers investigate how quantum mechanics governs molecular bonds, how light interacts with matter at the atomic scale, and how fundamental forces shape chemical reactions. It is a realm where abstract mathematical models collide with tangible substances to reveal the hidden mechanisms driving our material world.
On Gist.Science, we process every new preprint in this category directly from arXiv to make these discoveries accessible to everyone. Whether you are a seasoned expert or a curious reader, you will find both plain-language explanations and detailed technical summaries for each paper. Below are the latest contributions from the community pushing the boundaries of physical chemistry.
Using machine-learning molecular dynamics simulations, this study reveals that the (110) surface of potassium feldspar, exposed at defects like steps, acts as the most active site for atmospheric ice nucleation by structuring interfacial water into a cubic-ice-like arrangement that serves as an optimal template for crystal formation.
This paper introduces an open-shell frozen natural orbital approach based on ZAPT2 that significantly reduces the virtual orbital space for quantum eigensolvers while maintaining high accuracy, enabling efficient and precise simulation of singlet-triplet energy gaps in large open-shell systems like the Ir(ppy) complex.
This study reveals that the strong outward-oriented interfacial electric fields in water nanodroplets are primarily determined by the local hydrogen-bond network and remain largely insensitive to curvature and pH, suggesting that variations in these fields cannot explain the enhanced reactivity observed in microdroplets.
This paper introduces a novel method for justifying and implementing polarisable coarse-grained water models for mesoscopic simulations, demonstrating their effectiveness in capturing dielectric properties and validating their performance against both atomistic (TIP3P) and non-polar models for applications in liquid electrolytes and solvated organic membranes.
This paper introduces a computationally efficient frozen density embedding scheme utilizing pair-coupled-cluster doubles (pCCD) electron densities to enable the study of strongly correlated systems in large chemical structures, demonstrating its reliability through applications to dipole moments of weakly bound complexes and vertical excitations of microsolvated molecules.
This paper presents a relativistic time-dependent density functional theory approach utilizing both four-component and exact two-component Hamiltonians to accurately and efficiently simulate resonant inelastic X-ray scattering spectra for heavy elements, successfully reproducing experimental data for ruthenium and uranium complexes.
This paper introduces a novel simulation technique combining isobaric Lattice Switch Monte Carlo and thermodynamic integration to accurately calculate free energy differences and coexistence pressures between clathrate hydrate structures II and H, yielding results that align well with experimental data for argon and methane systems.
This paper introduces the qumode-based variational quantum deflation (QumVQD) framework, which leverages bosonic quantum processors and symmetry-constrained Fock basis filtering to efficiently compute electronic and vibrational excited states with high accuracy and significantly reduced circuit depth compared to qubit-based algorithms.
This study employs a many-body machine-learned force field (MACE) trained on density functional theory data to successfully reproduce and mechanistically explain the ion-specific anomalous water diffusion in NaCl and CsI electrolytes, revealing that Na⁺ retards water via strong hydration shell interactions while I⁻ accelerates it through a diffuse, weakly structured shell.