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 introduces efficient Fortran and Python software that utilizes machine-learned potentials to rapidly compute quartic force fields and perform quantum anharmonic VPT2 vibrational energy calculations for large molecules like aspirin, overcoming the prohibitive computational costs of traditional high-level electronic structure methods.
This paper introduces Convex DFT (CVX-DFT), a novel framework that enforces convexity within the variational problem to guarantee unique, continuous electronic solutions across degenerate regions, thereby successfully restoring the correct topological structure of conical intersections and enabling robust, efficient non-adiabatic molecular dynamics simulations.
This paper utilizes the exact factorization framework to critically evaluate the theoretical foundations and performance of nonadiabatic molecular dynamics techniques used to simulate photon-electron-nuclear systems in the strong coupling regime of molecular polaritons.
This study demonstrates that the long-term wetting behavior of copper is primarily governed by adsorbed hydrocarbon layers rather than oxide states, while its static contact angle, anisotropy, and adhesion can be precisely engineered through tailored laser-induced topography that controls air inclusion and surface roughness.
This paper demonstrates the capabilities of a custom-built plug-flow fixed-bed cell for high-temperature (up to 1000°C) and high-pressure (up to 10 bar) operando laboratory X-ray absorption spectroscopy, successfully resolving oxidation state changes and catalytic activity in manganese and nickel systems during CO2 methanation within 5–15 minutes per spectrum.
This paper proposes a dynamic, operator-commutativity-based ansatz construction strategy within the Density Matrix Embedding Theory (DMET) framework to enable accurate and efficient quantum simulations of large, strongly correlated chemical systems on noisy intermediate-scale quantum (NISQ) hardware by reducing qubit requirements and gate complexity while maintaining high accuracy.
By applying causal inference metrics to molecular dynamics simulations, this study reveals that supercooled high-density liquid water exhibits emergent glassy dynamics characterized by asymmetric, translation-driven couplings between orientational and translational degrees of freedom, a directional behavior absent in room-temperature water.
Using redox state-resolved hydrogen/deuterium-exchange mass spectrometry, this study reveals that the transient semiquinone state of avian cryptochrome 4a possesses a unique, non-monotonic conformational signature distinct from the fully reduced state, thereby establishing a dedicated structural signalling pathway that translates localized quantum spin dynamics into the global protein changes required for magnetic navigation.
This paper presents a theoretical framework based on the Breit-Pauli Hamiltonian to describe the previously overlooked magnetic coupling between nuclear motion and nuclear spins, demonstrating that vibrationally induced effects in highly symmetric molecules can produce experimentally accessible hyperfine splittings in NMR spectra when triggered by infrared light.
This study establishes a general framework for modeling electrolyte solutions by combining precise density measurements with a polyhedral partitioning of molecular dynamics simulations to accurately determine partial molar volumes of LiCl, revealing a concentration-dependent transition in ion clustering and water electrostriction up to 6.7 M that enables the development of highly accurate force fields.