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 paper derives formal expressions for reduced 1-particle density matrices and Wigner distributions within the inverse Bogoliubov transformation variant of Thermofield Dynamics by leveraging correlations encoded in the reduced 2-particle density matrix, demonstrating the approach for both harmonic and anharmonic oscillators.
This study investigates the isomer-dependent neutral-loss dissociation mechanisms of quinoline and isoquinoline dications through ion-ion coincidence mass spectrometry and potential energy surface calculations, revealing that HCN-loss is the dominant decay channel and that the nitrogen atom's position significantly influences many-body fragmentation pathways involving seven-membered ring isomerization.
This first-principles multiscale computational study demonstrates that a ferrocene-functionalized covalent organic framework (MSUCOF-4-FeCp) significantly exceeds U.S. Department of Energy hydrogen storage targets with 18.0 wt% gravimetric and 72.6 g H2/L volumetric capacities at 298 K and 700 bar, offering a cost-effective alternative to precious metal-based materials.
This paper presents a computational framework combining Gaussian process regression, GPU-accelerated matrix operations, and selective Hessian modeling to significantly accelerate ring polymer instanton calculations for molecular tunneling rates and splittings while maintaining high accuracy.
This paper introduces a rigorous framework and computational strategy based on the ghost Gutzwiller Ansatz to bridge strongly correlated many-body systems with interpretable one-body quasiparticle theories, thereby enabling the reformulation of phenomenological rules like Woodward-Hoffmann for complex materials.
The paper introduces the Moving Born-Oppenheimer Approximation (MBOA), a mixed quantum-classical framework where fast degrees of freedom adiabatically depend on both the positions and momenta of slow ones, revealing novel dynamics like reflection and mass renormalization while significantly altering the state of fast subsystems across various physical models.
This paper introduces an efficient Brownian dynamics simulation method for electric double-layer capacitors that models electrodes with tunable Thomas-Fermi screening lengths under a Born-Oppenheimer approximation, enabling the study of larger systems and longer time scales while accurately capturing ionic density profiles and differential capacitance.
This paper introduces a canonical polyadic decomposition (CPD) based low-scaling solver for the MPCC quantum embedding framework that reduces storage and computational complexity from cubic/quartic to linear/quadratic scaling while maintaining high accuracy in reproducing reference energies and chemical properties for water clusters and alkane chains.
This paper demonstrates that the proliferation of minimal dislocation loops during crystal melting establishes a universal geometric ratio between the loop energy and thermal energy at the melting point, providing a microscopic explanation for recent empirical findings on universal energy scales and the glass-transition melting temperature relationship.
This paper demonstrates that first-order phase transitions can manifest as either discontinuous or continuous phenomena depending on whether the number of extensive state variables is less than or greater than or equal to the number of coexisting phases, respectively.