🔬 Category

physics.chem-ph

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.

Accessing the performance of CC2 for excited state dynamics: a benchmark study with pyrazine

This study benchmarks the performance of RI-CC2 for ultrafast excited state dynamics in pyrazine by implementing analytical gradients and nonadiabatic couplings in Q-Chem to drive both vibronic coupling models and neural network-accelerated on-the-fly simulations, successfully reproducing experimental population decay times and identifying key vibrational modes and dark state participation in the internal conversion process.

Rui-Hao Bi, Chongxiao Zhao, Ruixin Sun, Wenjie Dou2026-04-08🔬 physics

Does the total energy difference method for modelling core level photoemission fail for bigger molecules?

This study challenges the notion that the Δ\DeltaSCF method fails for larger molecules by demonstrating through new experimental and computational results on anthrone and a 44-molecule dataset that the method accurately predicts core electron binding energies for systems up to 40 atoms.

Marta Berholts, Tanel Käämbre, Arvo Tõnisoo, Rainer Pärna, Vambola Kisand, Juhan Matthias Kahk2026-04-08🔬 physics

ORION: Unifying Top-Down and Bottom-Up Chemical Space Sampling for a Universal Organic Force Field

The paper introduces ORION, a universal machine-learning force field built on the Neuroevolution Potential framework that achieves near-DFT accuracy and high efficiency for C, H, O, N, S, and P systems by leveraging a chemically rich dataset generated through an integrated top-down and bottom-up sampling strategy.

Zherui Chen, Jiayu Zhang, Yuxuan Tian, Zhoulin Liu, Sining Dai, Yanghui Li, Cong Chen, Dingyuan Tang, Yajun Deng, Qingxia Liu2026-04-08🔬 cond-mat.mtrl-sci

Effective Dynamics and Transition Pathways from Koopman-Inspired Neural Learning of Collective Variables

This paper presents an enhanced ISOKANN framework that integrates Koopman operator theory with Krylov-like subspace algorithms to extract collective variables and derive effective low-dimensional dynamics, enabling the principled computation of metastable transition rates, pathways, and times in complex molecular systems.

Alexander Sikorski, Luca Donati, Marcus Weber, Christof Schütte2026-04-08📊 stat

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

The BOS-Lig Dataset: Accurate Ligand Charges from a Consensus Approach for 66,810 Experimentally Synthesized Ligands

The paper introduces the BOS-Lig dataset, which assigns accurate net charges and functional application areas to over 66,000 experimentally synthesized ligands derived from 126,985 transition metal complexes using a novel consensus-based charge-balancing workflow and topic modeling.

Roland G. St. Michel, Ryan J. Jang, Aaron G. Garrison, Ilia Kevlishvili, Heather J. Kulik2026-04-08🔬 cond-mat.mtrl-sci

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