1032 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 employs mixed quantum-classical surface hopping simulations to demonstrate that valley depolarization in monolayer MoS is primarily driven by a resonance between the dominant optical phonon branch and the lowest exciton band, which activates a Maialle–Silva–Sham mechanism and yields polarization times consistent with experimental measurements.
This study employs a multiscale framework integrating molecular simulations, process optimization, and techno-economic analysis to evaluate the CALF-20 isoreticular series for biogas upgrading, identifying the parent CALF-20 material as the most economically viable option with a methane production cost of $4.31/kg and energy consumption of 9.35 kWh/kg.
This paper introduces a hybrid MASH master equation that integrates the quantum-classical mapping approach to surface hopping with stochastic quantum trajectories derived from secular Redfield theory, enabling accurate simulations of open quantum systems coupled to both Markovian quantum baths and anharmonic non-Markovian classical degrees of freedom.
This paper introduces Fermionic Antisymmetric Spatio-Temporal Network, a neural network framework that treats time as an explicit input to solve the real-space time-dependent Schrödinger equation for many-electron systems via global optimization, achieving high accuracy in simulating coherent multi-electron dynamics across various dimensions and interaction regimes.
This paper establishes a general geometric framework for constrained Schrödinger dynamics to revisit the mathematical foundations of time-dependent density-functional theory (TDDFT) on finite lattices, revealing a novel, purely geometric evolution equation that leads to new Kohn–Sham schemes enforced by imaginary potentials or nonlocal Hermitian operators.
This paper introduces a novel geometric formulation of Time-Dependent Density Functional Theory that utilizes hydrodynamics equations and non-local operators to describe orbital-free and Kohn-Sham systems, respectively, and validates the approach through numerical simulations of one-dimensional soft-Coulomb systems.
This paper presents and benchmarks a computationally efficient relativistic equation-of-motion coupled-cluster method for ionization potentials that incorporates full and partial triples corrections using the X2CAMF Hamiltonian, Cholesky decomposition, and frozen natural spinor truncation to achieve high accuracy (0.01–0.08 eV error) for heavy-element systems at a non-iterative cost.
This paper presents an overview of the chemRIXS instrument at LCLS-II, highlighting how its high-repetition-rate superconducting accelerator and advanced supporting systems enable unprecedented time-resolved soft X-ray spectroscopy studies on dilute solution-phase samples compared to the previous LCLS-I facility.
This study demonstrates that while thermodynamic voltage losses in pressurized alkaline water electrolysis increase with pressure, the concurrent reduction in bubble-induced overpotentials at higher current densities can more than compensate for this penalty, ultimately improving overall efficiency.
This paper presents a new theoretical framework and experimental validation for quantifying adiabatic and spin-dephasing losses in force-gradient-detected magnetic resonance, demonstrating that the derived equations accurately describe spin-induced cantilever frequency shifts across various experimental parameters and enabling a novel excitation protocol that eliminates spurious microwave-induced signals.