946 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 leakage radiation microscopy, this study demonstrates that coupling surface plasmon polaritons in gold nanostructures with J-aggregate excitons results in an avoided crossing with a 30 meV Rabi splitting and a significant reduction in state lifetimes due to energy dissipation into dark states.
This paper demonstrates that while common optical lineshape models (such as the Bloch and stochastic models) fail to satisfy the generalized Einstein relation, the quantum Brownian oscillator model successfully maintains this relationship across various damping regimes, ensuring compatibility with the principle of detailed balance.
The paper introduces "BSE@sc$GW$," a new Bethe-Salpeter equation solver that improves excitation energy accuracy for small molecules by combining a self-consistent $GW$ single-particle reference with a dynamical correction to the screening effects via a plasmon-pole model.
This paper investigates how small inward or outward tilting of quadrupole mass filter rods affects ion stability and performance, demonstrating through simulations that such geometric deviations generally degrade mass resolution when operating at constant peak transmission.
This paper presents a machine-learning-enhanced workflow to demonstrate how lattice dynamics and structural relaxation deepen moiré potentials in large-scale twisted supercells, thereby facilitating robust Wigner crystallization and emergent correlated electronic states.
Using machine-learned molecular dynamics simulations, this study provides a microscopic explanation of sulfur's -transition by demonstrating how temperature-induced formation of non-S rings triggers polymerization, ultimately mapping a pressure-temperature phase diagram that reveals a critical point where polymerization merges with the melting line.
This paper explores the mathematical connection between the Hahn-Banach Theorem and the Second Law of Thermodynamics, demonstrating how the theorem guarantees the existence of entropy and temperature functions for any material state while establishing that their uniqueness depends on the reachability of states via reversible processes.
This paper rigorously establishes that dynamical quantum non-locality originates from the superposition principle by proving that the Wigner propagator reduces to its classical counterpart if and only if the Hamiltonian is at most quadratic, and introduces a measurable signed divergence that unifies the understanding of five distinct quantum phenomena ranging from non-local games to metrological gains.
This paper demonstrates a quantum simulator using a driven Kerr parametric oscillator to create a tunable asymmetric double-well potential, revealing counter-intuitive effects where weak asymmetry suppresses activation rates and resonance widths oscillate with well parameters, thereby paving the way for analog simulations of chemical reactions like proton transfer.