794 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.
This paper extends the Harrow-Hassidim-Lloyd (HHL) algorithm to qutrits by introducing Weyl-Heisenberg gadgets and a practical implementation scheme, demonstrating that the qutrit version achieves comparable precision with fewer qudits and a similar number of two-qudit gates compared to the traditional qubit-based approach.
This paper establishes a geometric control framework for boundary-catalytic branching processes by utilizing a Steklov spectral problem to determine the critical absorption rates required to balance population growth and achieve a steady state, while identifying a threshold beyond which such control becomes impossible.
This study demonstrates through 3D quantum wave packet calculations that bilayer graphdiyne membranes exhibit enhanced quantum transport and interlayer-separation-dependent resonances compared to monolayers, suggesting their superior potential for isotope separation applications.
This paper introduces the Open Polymers 2026 (OPoly26) dataset, a publicly released collection of over 6.57 million density functional theory calculations on polymeric systems designed to overcome previous computational limitations and enhance machine learning models for predicting polymer properties.
This study demonstrates that while mean-field methods fail to predict polariton formation with a Fock state cavity initialization, full-quantum simulations reveal that such non-classical initial conditions uniquely induce light-matter entanglement and specific operator oscillations, highlighting the necessity of a quantum electrodynamics treatment for capturing these phenomena.
This paper presents and experimentally demonstrates two independent optical methods for absolute primary nanothermometry using rare-earth-doped nanoparticles, which determine temperature solely from the internal population dynamics of Stark sublevels without external references, thereby enabling single-ion, wide-range thermal sensing at the nanoscale.
This paper introduces an optimal-tuning scheme for multiconfigurational short-range density functional theory (MC-srDFT) that determines the system-specific range-separation parameter via the ionization potential derived from Extended Koopmans' Theorem, significantly improving the accuracy of static and dynamic dipole polarizabilities compared to standard universal parameters.
This paper demonstrates that short-ranged machine learned interatomic potentials (MLIPs) fail to capture long-ranged electrostatic interactions, leading to unphysical "false metallization" in polar solvents like water, a flaw that is resolved only by explicitly including long-range electrostatics.
This paper introduces a nonparametric framework that optimizes reaction coordinates by incorporating trajectory histories to overcome standard machine learning limitations, enabling robust characterization of rare event dynamics in complex systems like protein folding and climate models without requiring extensive sampling or ground truth data.
This study demonstrates that a robust nanofabrication protocol restoring atomic-scale purity to epitaxial graphene on SiC enables the emergence of macroscopic excitonic coherence in HMTP overlayers, revealing a Davydov-split vibronic manifold where a dark excitonic branch dominates radiative relaxation via a polaron-mediated pathway.