785 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 study demonstrates that electropolymerized conducting polymer patterns, which exhibit unique stochastic textures dependent on specific chemical conditions, can serve as physical fingerprints for identifying solutions and enabling low-cost, multi-modal personal encryption.
Using fluorescence-detected wavepacket interferometry on single light-harvesting complexes, researchers revealed that time-varying fluctuations in the protein environment modulate exciton relaxation pathways by altering the coupling between electronic excitations and low-frequency vibrational modes.
This study employs high-level relativistic coupled-cluster calculations to determine critical atomic properties of the Th ion, enabling precise estimates of nuclear charge radii and moments while simultaneously revealing significant higher-order relativistic effects that are essential for advancing nuclear clock technology and fundamental physics research.
This study demonstrates that dynamical angular fluctuations between the ligands in a bis(dipyrrinato)Zn(II) complex break symmetry to transiently enhance excitonic coupling, thereby accelerating inter-ligand exciton transfer.
This paper demonstrates that phaseless auxiliary-field quantum Monte Carlo (AFQMC) applied to iron-sulfur clusters can yield less accurate results with improved symmetry-broken trial states due to measurement-induced errors, revealing that previously accurate results with Hartree-Fock trials likely stem from fortuitous error cancellation rather than methodological robustness.
This article compiles unique, forward-looking perspectives on future challenges in cluster science from speakers at the 2025 DEAMN workshop held at the Majorana Centre in Erice.
This paper demonstrates that steady-state entanglement in open quantum systems can be controllably generated and optimized through phase-sensitive reservoir engineering, where the specific phase reference of the reservoir critically determines the resulting entanglement structure and its robustness.
This paper demonstrates that the quantum computed moments (QCM) method, utilizing a Lanczos cluster expansion on an IBM Quantum device, can accurately estimate the electric dipole moment of a water molecule with superior noise robustness and higher precision compared to standard VQE approaches.
This study reports a chiral mesostructured ZnIn2S4 photocatalyst that achieves a record-breaking acetic acid yield of 962 μmol g⁻¹ h⁻¹ with 97.3% selectivity for solar-driven CO₂ reduction by leveraging chirality-induced spin polarization to stabilize triplet intermediates and sulfur sites to promote C-C coupling.
This paper introduces the Lambda Solvation Neural Network (LSNN), a graph neural network-based implicit solvent model trained on both forces and alchemical variable derivatives to achieve free energy prediction accuracy comparable to explicit-solvent simulations while offering significant computational speedups for drug discovery applications.