🔬 Category

physics.chem-ph

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.

Valence and Rydberg excited state bond dissociation curves of CO2 from orbital-optimized density functional calculations

This study demonstrates that orbital-optimized density functional theory, particularly when using the PBE functional with complex orbitals, provides a computationally efficient and highly accurate method for modeling the valence and Rydberg excited state bond dissociation curves of CO2, significantly outperforming linear-response time-dependent DFT and offering a promising approach for simulating photorelaxation processes in condensed-phase environments.

Darío Barreiro-Lage, Gianluca Levi, Hannes Jonssón, Thanja Lamberts2026-04-08🔬 physics

Dissociative Single and Double Ionization of Pyridine

This study utilizes double imaging photoelectron photoion coincidence spectroscopy and quantum chemical calculations to provide a detailed analysis of the dissociative single and double ionization pathways of pyridine, a key nucleobase analogue, at photon energies of 23 eV and 36 eV, respectively, to better understand radiation damage processes in biological systems.

Sitanath Mondal, Brendan Wouterlood, Gustavo A. Garcia, Laurent Nahon, Frank Stienkemeier, Sebastian Hartweg2026-04-08🔬 physics

Probing of Core Excitons in Solid NaF with Polarization-Selective Attosecond Time-Resolved Four-Wave Mixing Spectroscopy

This study utilizes polarization-selective attosecond four-wave mixing spectroscopy to resolve the ultrafast, phonon-coupled decoherence of core excitons in solid NaF and determine their distinct s-like and p-like orbital angular momenta through polarization-dependent probing.

Kevin Gulu Xiong, Rafael Quintero-Bermudez, Vincent Eggers, Hugo Laurell, Melody Wu, Stephen R. Leone2026-04-08🔬 physics.optics

Electron-electrolyte coupling in AC transport through nanofluidic channels

This paper investigates AC-driven transport in nanofluidic channels to reveal how capacitive coupling between channel wall electrons and electrolyte ions creates distinct frequency-dependent signatures, modifies electro-osmotic flows, and establishes a comprehensive transport matrix linking ionic, electronic, and hydrodynamic phenomena.

Baptiste Coquinot, Mathieu Lizée, Lydéric Bocquet, Nikita Kavokine2026-04-07🔬 cond-mat.mes-hall

Fast Evaluation of Unbiased Atomic Forces in ab initio Variational Monte Carlo via the Lagrangian Technique

This paper introduces a Lagrangian-based technique that replaces the computationally expensive requirement of 6N6N DFT calculations with a single coupled-perturbed Kohn-Sham calculation to efficiently generate unbiased atomic forces in ab initio Variational Monte Carlo, thereby improving their consistency with potential energy surfaces and accuracy relative to CCSD(T) benchmarks.

Kousuke Nakano, Stefano Battaglia, Jürg Hutter2026-04-07🔬 cond-mat.mtrl-sci

Electron Attachment Induced Shape Resonances in AT Base Pairs

This study utilizes advanced computational methods to demonstrate that intermolecular base pairing and π\pi-π\pi stacking interactions in adenine-thymine base pairs induce electron delocalization that stabilizes low-energy shape resonances and extends their lifetimes, thereby highlighting the critical role of DNA's structural environment in modulating electron attachment processes.

Sneha Arora, Jishnu Narayanan SJ, Achintya Kumar Dutta2026-04-07🔬 physics

Generative Chemical Language Models for Energetic Materials Discovery

This paper introduces a transfer-learning framework utilizing generative molecular language models, pretrained on extensive chemical data and fine-tuned with curated energetic materials datasets, to overcome data scarcity and accelerate the discovery of next-generation energetic materials through fragment-based encodings.

Andrew Salij, R. Seaton Ullberg, Megan C. Davis, Marc J. Cawkwell, Christopher J. Snyder, Cristina Garcia Cardona, Ivana Matanovic, Wilton J. M. Kort-Kamp2026-04-07🔬 physics

Elucidating Au-C Bonding via Laser Spectroscopy of Gold Monocarbide

This paper reports the first experimental observation and laser spectroscopic characterization of gas-phase gold monocarbide (AuC), providing detailed insights into its electronic structure, bond dissociation energy, and radiative properties to serve as benchmarks for relativistic theory and applications in quantum science.

Rory M. Weldon, Danielle M. Darling, Nicole M. Albright, Kendall L. Rice, Phaedra L. Salerno, K. Cooper Stuntz, Benjamin L. Augenbraun2026-04-07🔬 physics.atom-ph

Assessing the impact of nodal surface optimization in fixed-node diffusion Monte Carlo on non-covalent interactions

This study demonstrates that optimizing nodal surfaces in fixed-node diffusion Monte Carlo using an antisymmetrized geminal power ansatz significantly improves agreement with CCSD(T) for hydrogen-bonded non-covalent interactions while having negligible effects on dispersion-dominated systems, thereby offering a practical solution to resolve discrepancies in the former and clarifying the nature of errors in the latter.

Kousuke Nakano, Benjamin X. Shi, Dario Alfè, Andrea Zen2026-04-07🔬 physics