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.
By combining infrared spectroscopy of hydrated pyrene anions with machine-learning simulations, this study reveals that electron dynamics within the aromatic cloud actively modulate water vibrational signals, offering new insights into water-aromatic interactions across various chemical environments.
This paper introduces a black-box methodology that utilizes non-negative least-squares reweighting to automatically generate and prune efficient, accurate quadrature grids for Tensor Hypercontraction, thereby eliminating the need for tedious manual grid design.
This paper introduces PyGSC, an open-source Python tool implementing a refined QE-DFT method that corrects Kohn-Sham orbital energies to mitigate delocalization errors, thereby significantly improving the accuracy of electron affinity and ionization potential predictions for molecular systems.
This study investigates the physical mechanisms of the droplet-to-ion transition in highly conducting electrosprays, revealing that ion emission originates from post-breakup droplets rather than the cone tip, and establishing a dissociation limit that defines the maximum specific impulse for electrospray thrusters.
This paper establishes fundamental structural and thermodynamic limits on equilibrium-based molecular signal amplification, proving that dimeric networks are inherently incapable of amplification while trimeric systems can achieve limited gain bounded by interaction free energy, thereby justifying the necessity of out-of-equilibrium approaches for high-gain applications.
This paper reports the first experimental observation and laser spectroscopic characterization of gas-phase gold monocarbide (AuC), providing detailed insights into its electronic structure, bond dissociation energy, and radiative properties to serve as benchmarks for relativistic theory and applications in quantum science.
This study demonstrates that optimizing nodal surfaces in fixed-node diffusion Monte Carlo using an antisymmetrized geminal power ansatz significantly improves agreement with CCSD(T) for hydrogen-bonded non-covalent interactions while having negligible effects on dispersion-dominated systems, thereby offering a practical solution to resolve discrepancies in the former and clarifying the nature of errors in the latter.
This paper extends neural-network quantum states to solve strongly interacting few-body problems in continuous space, successfully computing Efimov states and reproducing their key physical features for systems ranging from three to six identical bosons and mass-imbalanced fermions.
This paper establishes a finite-element weak formulation and a stable numerical scheme for solving the Bloch equations with distant dipolar fields on bounded domains, proving local well-posedness and energy stability while enabling accurate simulations of complex geometries through a matrix-free real-space evaluation and second-order IMEX time-stepping.
This paper revisits the non-hierarchical correlation discrete variable representation (CDVR) within the MCTDH framework by introducing a revised approach that eliminates unphysical couplings from explicit projections, achieves favorable computational scaling, and maintains high accuracy and efficiency for complex high-dimensional quantum dynamics simulations.