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 paper reviews the theoretical foundations, recent algorithmic advances, and applications of orbital-optimized density functional calculations as a variational, state-specific alternative to time-dependent DFT for accurately describing diverse electronic excited states.
This study demonstrates that modifying plasmonic TiO2 photoanodes with chiral L-cysteine enhances spin-polarized oxygen evolution and photocurrent under visible light by leveraging the chiral-induced spin selectivity effect to optimize hot-carrier transfer to a NiFe catalyst.
This study introduces Org-Mol, a 3D transformer-based pre-trained model leveraging 60 million semi-empirically optimized structures that, after fine-tuning on experimental data, achieves high-accuracy physical property predictions and successfully guides the experimental discovery of novel energy-efficient immersion coolants.
This study employs multiscale quantum-mechanical simulations to demonstrate that nuclear quantum effects are essential for enabling efficient interstellar molecular hydrogen formation on bare graphitic and silicate dust grains at low temperatures, overcoming classical limitations and providing a first-principles foundation for understanding astrochemical processes.
The paper introduces "My Chemical Harness," a route-native evolutionary framework that leverages large language models as high-level strategy controllers to guide the construction of executable synthetic pathways from building blocks, thereby achieving state-of-the-art molecular design performance without hallucinations or the need for model fine-tuning.
This paper utilizes Assembly Theory, a first-principles measure of molecular complexity based on recursive bond-joining operations, to re-estimate the size of chemical space, revealing that under drug-like constraints (mass < 500 Da), the number of possible molecules reaches approximately 10^117 at an Assembly Index of 25, growing super-exponentially to double-exponentially with increasing complexity.
This paper introduces a range-aware Bayesian optimization framework that efficiently discovers diverse designs satisfying target property ranges by directly scoring the posterior probability of range compliance, demonstrating superior performance over standard methods in both benchmarks and practical materials design case studies.
This paper introduces Fourier integrator molecular dynamics (FIMD), a novel method that propagates Hamiltonian systems stably in the frequency domain to directly select and analyze specific vibrational bands, thereby offering an efficient way to probe thermodynamically important spectral features and mode couplings across various force fields.
This study demonstrates that orbital-optimized density functional calculations using plane-wave basis sets provide a superior description of the dipole moments for Rydberg excited states compared to traditional atomic orbital approaches, revealing that while hybrid functionals like PBE0 yield the best agreement with high-level benchmarks, standard augmented basis sets often fail to capture accurate dipole moments even when excitation energies appear converged.
This paper utilizes the boundary functions method to derive an asymptotic solution for reaction-diffusion coupling in a thin cylindrical tube, demonstrating through comparison with an exact solution that the widely used Fick-Jacobs reduction approach suffers from significant methodological drawbacks.