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 employs a time-dependent Newns-Anderson-Schmickler model with Keldysh Green's functions and semiclassical trajectories to demonstrate how adsorbate motion and solvent coupling non-adiabatically suppress electron transfer while facilitating energy dissipation into electron-hole pairs, ultimately deriving an analytical expression for the average energy transfer rate in the slow-motion limit.
This paper presents a hybrid atomistic-parametric decoherence model that combines molecular dynamics-derived -tensor fluctuations with a magnetic field noise term to accurately predict the relaxation and dephasing times of copper porphyrin molecular spin qubits across various magnetic fields, resolving discrepancies between purely atomistic simulations and experimental data.
This study utilizes a machine learning potential to demonstrate that uniaxial compressive stress significantly influences polarization switching and domain wall evolution in tetragonal BaTiO3, revealing a critical threshold of approximately 120 MPa for 90-degree switching, stress-induced reductions in remnant polarization and coercive field, and the emergence of double hysteresis loops at 80 MPa.
This study employs a machine learning-enhanced classical density functional theory to demonstrate that in confined azeotropic mixtures, adsorption selectivity vanishes at the bulk azeotropic composition due to specific bulk thermodynamic conditions (equal partial molar volumes and extremal compressibility) that create a corresponding "aneotrope" in the interfacial free energy, a phenomenon that persists even in the supercritical regime.
This paper introduces the DMTS-NC approach, a distilled multi-time-stepping strategy that utilizes non-conservative forces to accelerate molecular dynamics simulations with neural network potentials, achieving 15–30% additional speedups over conservative methods and enabling stable timesteps up to 10fs without requiring fine-tuning.
This paper presents a GPU-accelerated implementation of time-dependent density functional theory using a minimal auxiliary basis approach within GPU4PySCF, enabling efficient and accurate excited-state calculations for large organic and biomolecular systems containing up to 3,000 atoms on a single A100 GPU.
This paper demonstrates that applying a strong electric field to twisted bilayer graphene with fixed charge density induces layer-selective hydrogenation and proton transport, enabling the creation of configurable logic gates through independent control of the decoupled electronic systems in each layer.
This theoretical study demonstrates that photoexcited pentacene dimers, utilizing spin-polarized quintet states generated via singlet fission, offer a superior interaction cross-section for detecting small ensembles of nuclear spins compared to traditional pentacene monomers, thereby establishing a baseline for high-sensitivity, chemically tunable molecular quantum sensors.
This paper introduces TDSCF, a novel linear-response scheme that utilizes a non-Aufbau SCF determinant as a reference for TDDFT to effectively address near-degenerate electronic structures and improve the description of challenging singlet states, while also identifying its specific limitations regarding energy overestimation and numerical instabilities.
This paper demonstrates that the nonequilibrium mechanism responsible for negative electronic friction in molecular nanojunctions inherently generates significant non-Markovian effects that critically influence vibrational dynamics and the stability of Langevin descriptions, as verified by comparison with numerically exact quantum simulations.