996 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 the potential of zero charge (PZC), rather than spin state, is the superior predictor for density-dependent oxygen reduction activity and selectivity in M-N-C electrocatalysts, as PZC-driven shifts in the interfacial electric field modulate adsorption energetics to explain performance trends across varying metal-site densities.
This study combines computational modeling and astrochemical simulations to reveal that while amorphous solid water ice shields interstellar thiocyanates HCSCN and HCSCCH from thermal desorption through strong binding, it simultaneously creates a "survival paradox" where these deeply trapped molecules become more vulnerable to photodissociation due to enhanced UV absorption cross-sections.
This paper benchmarks state-averaged quantum algorithms on a Rh-doped TiO2(110) surface catalytic system, demonstrating that the adaptive SA-ADAPT ansatz achieves near-CASSCF accuracy with significantly fewer parameters and faster convergence compared to the state-averaged factorized unitary coupled cluster (SA-fUCCSD) approach.
This paper demonstrates that Shannon and Rényi entropies derived from electron densities and shape functions are unreliable descriptors of static electron correlation and extensivity, as they fail to accurately encode correlation effects and often violate extensivity, suggesting that robust entropic measures must instead be constructed from higher-dimensional Hilbert-space objects.
This paper demonstrates that disorder in large ensembles of cavity-coupled molecules induces robust non-Gaussian vibrational states that cannot be accurately described by thermal states or semiclassical approximations, thereby highlighting the critical role of genuine quantum effects in polaritonic chemistry.
This study demonstrates that the long-lived carotenoid singlet excited state (S*) is not required for the photoconversion of the Orange Carotenoid Protein from its inactive to active form, but rather arises from ground-state heterogeneity within the protein.
This study investigates the impact of diffuse interface representations in implicit-solvent models, revealing that while a hyperbolic tangent function with an optimal steepness parameter () improves solvation energy accuracy, binding free energy predictions remain highly sensitive to this parameter, necessitating values between 2 and 20.
This paper presents a unified Fermi's golden rule rate theory for nonadiabatic electron transfer in confined electromagnetic fields that remains valid across all temperature and cavity time scales, extends to lossy cavities via an effective spectral density, and demonstrates key phenomena such as resonance-enhanced rates and electron-transfer-induced photon emission.
This perspective paper reviews the application of Moreau-Yosida regularization in density-functional theory, highlighting its role in reformulating the Kohn-Sham approach, enabling density-potential inversion, and linking the theory to classical field theories, while outlining future development opportunities.
SeQuant is an open-source library that employs a novel graph-theoretic tensor network canonicalizer to unify symbolic and numerical tensor algebra, enabling efficient handling of complex expressions involving symmetries, non-commutative operators, and parametric mode dependencies for applications in quantum simulation and data science.