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 paper introduces Quantum Krylov using Unitary Decomposition (QKUD), a time-evolution-free method that maps Hamiltonian powers to implementable unitaries via a tunable Hermitian transform to overcome basis collapse and ill-conditioning, thereby enabling robust and accurate quantum simulation of many-body systems.
This paper applies the exact factorization formalism to molecular Kohn-Sham density functional theory to derive disentangled marginal and conditional equations that offer new pathways for extending electronic DFT beyond the Born-Oppenheimer approximation while addressing correlations from second-order geometrical derivatives.
The paper introduces SAP-X2C, a computationally efficient two-component relativistic Hamiltonian that incorporates two-electron picture-change effects via Lehtola's superposition of atomic potentials to achieve accuracy comparable to complex mean-field methods while maintaining size-intensivity for extended systems.
This paper reveals that the (PsH)₂ molecular complex is stabilized by a unique "two-positron gluic bond" driven by quantum correlations between positrons, which manifests as an anomalously strong "super" van der Waals interaction that cannot be explained by mean-field or standard electron-correlation models.
This paper analyzes the coherent-state transformation in quantum electrodynamics coupled cluster theory to demonstrate that extending this transformation to the reference state induces a renormalization of correlation energy and the ground state that breaks origin invariance for charged systems and exhibits a divergent low-frequency limit, unlike the original formulation.
This paper presents a computationally efficient method that leverages short unbiased molecular dynamics trajectories and Harmonic Linear Discriminant Analysis (HLDA) to predict how single-point mutations reshape the free-energy landscape of the CLN025 peptide, offering a data-driven approach for engineering biomolecular stability without extensive sampling.
This paper introduces Compositional Probe Decomposition (CPD) to demonstrate that linear disentanglement of geometric and compositional information in atomistic foundation models is primarily driven by task alignment rather than architecture, revealing a significant performance gradient where models trained on specific properties like HOMO-LUMO gaps outperform energy-trained models and exhibit symmetry-dependent information routing.
This paper demonstrates that combining machine learning with gold-standard CCSD(T) electronic structure theory enables the first fully converged, quantitative prediction of the ion pairing free energy for CaCO in water, resolving long-standing challenges in accurately capturing enthalpic and entropic effects for complex aqueous systems.
This paper introduces a general framework featuring a task-specific resource impact functional and associated bounds to operationally quantify and isolate the maximal influence of quantum resources on specific chemical dynamics and observables.
This study employs a numerically exact hybrid MPS-HEOM approach to demonstrate that in disordered molecular polariton systems, phonon timescales and dynamic disorder govern the activation of dark states and determine the critical system size () required to reach the thermodynamic limit by suppressing collective light-matter dynamics.