794 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.
The paper introduces QCell, a comprehensive dataset of 525,000 high-quality quantum-mechanical calculations for diverse biomolecular fragments computed using the PBE0+MBD(-NL) method, designed to overcome data scarcity and enable the training of next-generation machine learning force fields for complex biomolecular systems.
This paper introduces a scalable auxiliary-field quantum Monte Carlo framework that combines mixed block sparsity and tensor hypercontraction to efficiently handle large molecular ensembles in polariton chemistry, achieving robust cubic scaling and reduced memory usage while maintaining high accuracy.
The paper introduces DDCCNet, a family of physics-enhanced multitask deep learning architectures that accurately and efficiently predict coupled-cluster singles and doubles (CCSD) amplitudes and correlation energies by embedding physical constraints and symmetry directly into the network structure.
This study employs high-level ab initio quantum and polaritonic chemistry to refine the mechanistic understanding of the S2 reaction of 1-phenyl-2-trimethylsilylacetylene under vibrational strong coupling, confirming a two-step pathway, quantifying significant cavity-induced electronic corrections, and establishing the dominant role of Si-C stretching in polariton formation.
This paper investigates the reactive capacitance of flat patches with arbitrary shapes by employing a spectral expansion over a Steklov eigenvalue problem to derive bounds, probabilistic interpretations, and a validated explicit approximation based on surface area and electrostatic capacitance, thereby offering a practical tool for analyzing diffusion-controlled reactions in complex domains.
This paper introduces a versatile dissipative quantum algorithm that transforms the preparation of electronic excited states into an effective ground-state problem by engineering Lindblad dynamics to make the target state the unique steady state, demonstrating its efficacy through numerical simulations of complex atomic and molecular systems.
This study demonstrates the successful synthesis of a stable monolayer ice phase on a hydrophobic Au(111) surface using a low-energy-electron-assisted growth method, challenging the conventional view that such ordered structures cannot form on inert substrates.
By combining experimental observations with ab-initio calculations, this study reveals that ultrafast nonadiabatic relaxation competes with strong-field ionization in ethylene, confining the production of molecular dications to a narrow 15-femtosecond temporal window driven by resonant enhancement during bond expansion.
This paper establishes a comprehensive theoretical framework demonstrating that mirror symmetry in high-resolution NMR spectra arises from either the geometric bisymmetry of the Hamiltonian matrix or a more fundamental topological isospectrality, contingent upon the existence of a specific "palindromic" spin ordering that simultaneously balances resonance frequencies and J-coupling interactions.
This paper proposes a hybrid quantum-classical approach that utilizes wavefunction overlaps measured on quantum hardware, such as Google's Sycamore device, to correct classical coupled cluster methods, thereby achieving chemically precise results for strongly correlated systems with remarkably low quantum resource requirements.