789 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 ab initio calculations to reveal that spin-phonon relaxation in Yb(III) molecular qubits is governed by non-trivial, delocalized phonon interactions that defy simple magneto-structural correlations, thereby advocating for predictive first-principles frameworks to guide future chemical design.
This paper establishes a rigorous mathematical framework for hybrid classical-quantum systems by deriving their microcanonical ensemble via a maximum entropy principle, demonstrating its well-defined nature for continuous energy values and its consistency with the canonical ensemble, while validating the theory through a toy model.
NMIRacle is a novel two-stage generative framework that integrates IR and NMR spectra with count-aware fragment representations to accurately elucidate molecular structures, outperforming existing baselines across varying levels of complexity.
This paper introduces a Cholesky-based compression (CBC) algorithm that efficiently applies tree tensor network operators to tree tensor network states, demonstrating runtime performance superior to most established methods while maintaining accuracy comparable to state-of-the-art techniques in both random benchmarks and realistic circuit simulations.
This study demonstrates that Path Integral Molecular Dynamics simulations reveal nuclear quantum effects significantly accelerate the thermal decomposition of the TATB crystal and lower its activation energy by approximately 8% compared to classical methods, while highlighting that the Quantum Thermal Bath approximation substantially overestimates these quantum acceleration effects.
This paper proposes a mechanism for electrical uni-directional molecular motors driven by electron current through helical orbitals, introduces a formal definition of helicality to link electronic angular momentum with rotational direction, and predicts that approximate sub-lattice symmetry causes the motor's sense of rotation to remain independent of the current direction.
This paper presents a parallel, GPU-accelerated iQCC method that overcomes classical emulation bottlenecks to simulate 100–124 qubit ruthenium catalysts with superior accuracy to classical benchmarks, effectively pushing the threshold for genuine quantum advantage in chemistry beyond 200 qubits.
This paper investigates the spectral properties of degree-based weighted adjacency matrices for complete and crown multipartite graphs, characterizes families with three distinct eigenvalues and integral spectra, corrects previous findings on energy changes after edge deletion, and resolves an open problem regarding ISI energy in multipartite graphs.
This study demonstrates that reducing the penetration speed of nails in large-format lithium-ion pouch cells prevents thermal runaway, causing the cells to self-discharge instead, thereby highlighting penetration velocity as a critical factor for improving battery safety protocols.
This study demonstrates that vibrational strong coupling within an optical cavity can significantly enhance product selectivity in post-transition state bifurcation reactions by altering dynamical outcomes through cavity-system and intramolecular energy transfer, thereby establishing cavity quantum electrodynamics as a viable tool for reshaping chemical reaction pathways.