1044 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.
The authors introduce an efficient alchemical free energy protocol using a pretrained, transferable machine-learned potential to calculate the solvation free energies of diverse organic molecules with sub-chemical accuracy.
BADGER is a general binding-affinity guidance framework for structure-based drug design that enhances diffusion models through both classifier-based and classifier-free guidance, enabling the controllable generation of high-affinity, drug-like, and synthesizable ligands.
CheMeleon is a large-scale foundation model that utilizes low-noise classical molecular descriptors for pre-training, enabling message-passing neural networks to outperform traditional machine learning methods and existing foundation models across numerous chemical benchmarks.
This paper extends previous research to provide an explicit, maximal characterization of -representable densities for any number of particles on a one-dimensional torus at finite temperatures, utilizing the convexity of functionals in Sobolev space to accommodate a broad range of potentials and distributions.
This paper reports the observation of suppressed charge-exchange rates in collisions between CaH molecular ions and K atoms in a hybrid trap, noting that current quantum-chemical models cannot fully account for the results and suggesting the need for more complex quantum treatments.
This paper reports the first demonstration of electronic strong coupling in gas-phase molecular iodine, creating molecular polaritons that provide a pristine, solvent-free platform for studying polaritonic photochemistry and photophysics.
This paper demonstrates the implementation of extreme ultraviolet (XUV) transient grating spectroscopy in germanium, a background-free technique that allows for the direct, spectrally resolved visualization of separate electron and hole dynamics and the extraction of the complex refractive index without iterative deconvolution or Kramers-Kronig reconstruction.
This paper reports the first detection of the *trans*-conformer of formic acid in the hot molecular core G358.93$-$0.03 MM1 using ALMA observations and demonstrates, through chemical modeling, that its abundance is consistent with grain-surface formation via HCO and OH reactions.
This paper introduces a general computational protocol that extends multilevel density functional theory (MLDFT) to response theory, enabling the efficient and accurate calculation of complex molecular response properties in polarizable environments by combining coupled-perturbed Kohn-Sham equations with a fluctuating-charge force field.
This paper presents a machine learning approach using Gaussian process regression and long-range descriptors to predict electron densities in large-scale moiré superlattices, enabling the efficient modeling of complex quantum phenomena that were previously computationally prohibitive for traditional ab initio methods.