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 study demonstrates that confining the ionic liquid [EMIM]+[TFSI]- within angstrom-scale 2D channels induces structural rearrangements that maximize ionic conductivity at specific heights, achieving over 30 times the bulk value, while further enhancement to ~145 S/m is achieved by introducing co-solvents with high dielectric constants and low viscosity.
This paper presents a novel analytical framework for efficiently evaluating one- and two-center matrix elements of the free-particle Green's function over spherical and plane-wave-modulated Gaussian basis functions, providing compact closed-form expressions and recurrence relations essential for describing electron scattering and autoionization processes.
This paper extends the reinforcement learning contracted quantum eigensolver (RL-CQE) to efficiently compute many-fermion electronic excited states and real-time dynamics by employing a deep Q-network to adaptively select compact two-body operators, achieving chemical accuracy with scalable state representations and constant-scaling time evolution.
This paper demonstrates that a dynamic coarse-graining technique based on Markov state modeling, utilizing donor-acceptor distances of helical hydrogen bonds as collective variables, can accurately reconstruct the atomistic details of the mechanical unfolding process for a small peptide that does not follow a simple two-state or cooperative mechanism.
This study combines spectroscopy and diatomic-in-molecule simulations to reveal that cesium atoms in cryogenic argon matrices occupy multiple trapping sites with distinct symmetries, leading to complex fluorescence, large Stokes shifts, and significant host-guest lattice reorganization.
This paper evaluates the reliability of C=C stretching vibrational modes in BEDT-TTF salts for determining charge distribution, concluding that while these modes effectively identify charge ordering with a frequency shift of approximately 141 cm⁻¹ per elementary charge, structural variations limit their precision in measuring absolute site charges to an uncertainty of roughly ±0.045e.
This paper presents LeanBET, a fully executable and formally verified Brunauer–Emmett–Teller (BET) surface area analysis pipeline implemented in Lean 4 that guarantees mathematical correctness while achieving near-perfect numerical agreement with the established BETSI reference implementation.
This paper presents a quantum algorithm that efficiently solves algebraic Riccati equations for random-phase approximation theories in quantum chemistry by block-encoding stabilizing solutions via Riesz projectors, offering a potential exponential advantage in excitation rank over classical methods while providing a framework for tackling nonlinear matrix equations like those in coupled-cluster theory.
This paper predicts a new family of ambient-pressure superconducting boron-rich compounds (XB) composed of interconnected B icosahedral superatoms and electropositive guest atoms, which exhibit critical temperatures up to 42 K driven by broad electron-phonon coupling across both intra- and inter-superatomic vibrations.
This paper introduces a rank-reduced equation-of-motion coupled cluster formalism that utilizes Tucker decomposition to include full triple excitations with computational cost and storage requirements, while maintaining high accuracy comparable to the canonical method across diverse molecular systems.