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.
This study demonstrates that mixed halide perovskites remain thermodynamically stable against phase separation primarily due to the large configurational entropy from random cation and halide substitution, which outweighs the positive enthalpy of mixing and the partial destabilization caused by reduced rotational entropy, thereby establishing that hydrogen bonding does not govern their phase stability.
By applying Markov state models to molecular dynamics simulations of hydrogen on rhodium catalysts, this study reveals that nanoparticle features and cooperative hydrogen interactions create complex, non-monotonic reaction kinetics that standard transition state theory fails to predict.
This paper introduces Regularized End-point Gradient (REG) TI, a simple regularization method that eliminates near-singularities in harmonic-to-anharmonic thermodynamic integration for solids with diffusive degrees of freedom, thereby enabling accurate and potentially automated free energy calculations.
This study demonstrates that the adsorption of chiral ribose-aminooxazoline (RAO) crystals on ferromagnetic surfaces leads to an unexpected increase in magnetic coercivity as temperature rises, suggesting that the chiral-induced spin selectivity (CISS) effect is enhanced by electron-phonon interactions.
This paper develops an analytical framework to evaluate stochastic Verlet-type integrators by deriving closed-form expressions for their accuracy in simulating diffusion, drift, and harmonic potential sampling, ultimately identifying the GJ set of integrators as the most robust option for high-quality thermodynamic simulations.
This paper introduces FEMMA, a method that accelerates single-spin quantum optimal control by combining the finite element method to efficiently solve for spin trajectories and gradients with the method of moving asymptotes to achieve rapid convergence toward target fidelities.
This paper uses a self-consistent field-theory framework to demonstrate how hydrodynamic fluctuations in driven electrolytes induce multiple regimes of anomalous diffusion and strong fluctuations, even in the presence of Debye screening.
This paper derives an exact equation for computing electronic affinity and ionization Fukui functions within an -centered ensemble density functional theory framework, effectively bypassing the derivative discontinuity problem associated with fractional electron numbers.
FragmentFlow is a scalable divide-and-conquer approach that overcomes the challenges of predicting transition states for large molecules by training a generative model to predict the reactive core and then reconstructing the full structure through fragment re-attachment.
This paper reports the first photoluminescent registration of new derivatives, specifically identifying a mixture of weakly saturated fulleranes () and a biazafullerene dimer () formed through chemical interaction with hydrogen and nitrogen at high temperatures.