1032 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 proposes a robust, scalable scheme for deterministically loading single microwave-shielded molecules into optical tweezer arrays with high fidelity and low entropy by utilizing interaction blockade to prevent multiparticle occupancy, thereby enabling large-scale polar molecule arrays for quantum technologies.
This theoretical study proposes a blackbody-radiation-assisted laser cooling scheme for symmetric-top molecular ions (NH3+ and ND3+) that achieves high ground-state population via the umbrella-bending mode at room temperature, while noting that low-temperature environments effectively freeze the population distribution by suppressing radiative redistribution.
The paper introduces SpaceGFN, a generative framework that transforms chemical space into a programmable object by decoupling the explicit construction of synthetically coherent molecular universes from GFlowNet-based exploration, thereby enabling both targeted discovery of novel scaffolds and synthesis-aware lead optimization.
This paper proposes and validates a general linear correction method that resolves the intrinsic energy ambiguity in DFT+X approaches, thereby establishing them as fully first-principles tools capable of accurately predicting phase stability and discovering new intermetallic compounds in uranium-based alloys and other diverse systems under high pressure.
This study employs a machine-learning-enhanced computational framework to reveal that while Au-rich Pd-Au-Cu surfaces suppress adsorption overall, the specific mitigation of CO poisoning by Cu arises from its ability to provide viable pathways for hydrogen absorption into the material when Pd-dominated paths are blocked.
This paper introduces a comprehensive tensorial extension to the Memory Kernel Coupling Theory (MKCT) that overcomes challenges in evaluating memory kernels, enabling accurate and efficient simulation of non-Markovian dynamics across diverse open quantum systems including the spin-boson model, the Fenna-Matthews-Olson complex, and one-dimensional lattice models.
This paper develops a modified Weiner's theory based on an exactly solvable Schrödinger equation with a symmetric trigonometric double-well potential to accurately calculate proton transfer rates, demonstrating its application to the ammonia dimer cation by capturing the transition from thermal activation to quantum tunneling and vibrationally enhanced tunneling.
Using density functional theory, this study investigates the interactions between magnesium surfaces, magnesium hydroxide layers, and specific amino acids to reveal that the hydroxide layer binds weakly to the metal surface and that bulk formation becomes energetically favorable after only a few layers, offering insights into the early-stage corrosion behavior of biodegradable magnesium implants.
This study establishes a strong positive correlation between the electronic chirality measure (ECM) and parity-violation energy differences () in chiral molecules, suggesting that fundamental weak-force interactions may have imprinted a chiral signature on life and guiding future experimental detection efforts toward molecules with high ECM values.
This paper proposes a hybrid quantum-classical scheme utilizing quantum dominant orbital selection (QDOS) and subspace dynamical correlation (SDC) to accurately evaluate molecular energies on fault-tolerant quantum computers while avoiding the computational bottleneck of extracting full wavefunction data.