1042 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 subjecting the geometrically achiral iodoacetylene molecule to ultrafast circularly polarized laser pulses achieves a record-breaking 3.87-attosecond resolution of electronic chirality by utilizing a novel vector-based quantum theory to break symmetry and quantify the resulting cardioid-like and toroidal charge density dynamics.
This paper demonstrates that incorporating regularity priors, specifically Gaussian broadening, into linear Atomic Cluster Expansion (ACE) models significantly improves their accuracy, physical consistency, and stability by mitigating jagged potential energy surfaces and spurious minima.
By integrating tensor hypercontraction with k-point symmetry, this paper demonstrates that ab initio auxiliary-field quantum Monte Carlo can achieve efficient, systematic, and direct simulations of solids in both the thermodynamic and complete-basis-set limits, establishing it as a powerful alternative to diffusion Monte Carlo and coupled-cluster methods.
This paper introduces stochastic tensor contraction as a highly efficient computational primitive that significantly reduces the cost and scaling of high-order tensor operations in ab initio quantum chemistry, enabling coupled cluster calculations with chemical accuracy at near mean-field costs while outperforming state-of-the-art local correlation approximations.
This paper introduces MÅLe, an equivariant machine learning architecture that efficiently predicts Coupled Cluster excitation amplitudes from Hartree-Fock orbitals, demonstrating strong data efficiency, generalization to larger molecules and off-equilibrium geometries, and the ability to accelerate CC convergence.
By leveraging stochastic sampling techniques to overcome computational barriers, this study provides the first *ab initio* many-body description of the Photosystem II reaction center, revealing how the protein environment induces significant exciton renormalization, energy shifts, and altered delocalization through collective polarization effects.
This study demonstrates that a slightly adjusted classical Density Functional Theory model, validated by Monte Carlo simulations, can successfully predict derivative thermodynamic properties of confined argon, revealing that both isothermal compressibility and thermal expansion coefficients are lower than bulk values and increase with decreasing pore size.
This paper presents a highly stable, eco-friendly, and selective ozone sensor based on lead-free Cs2AgBiBr6 double perovskite, which operates at room temperature with low energy consumption and demonstrates superior performance through both experimental validation and first-principles calculations.
This paper presents the first implementation of periodic algebraic diagrammatic construction (ADC) theory for core-ionized states, demonstrating that the ADC(2)-X approximation accurately predicts core ionization energies and captures satellite features in the X-ray photoelectron spectra of various crystalline solids.
This paper proposes a magnetic dipole-dipole interaction mechanism, characterized by an distance dependence and simultaneous spin flips of donor and acceptor electrons, as a new long-range resonance energy transfer pathway that enhances scintillation quenching in liquid scintillators containing oxygen or heavy-element organic molecules.