🔬 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.

Why Do Weak-Binding M-N-C Single-Atom Catalysts Possess Anomalously High Oxygen Reduction Activity?

This study reveals that weak-binding M-N-C single-atom catalysts exhibit anomalously high oxygen reduction activity due to a novel reaction pathway involving oxygen adsorption at metal-N bridge sites, which alters scaling relations and kinetic barriers, a mechanism confirmed by both pH-field coupled microkinetic modeling and synchrotron spectral evidence of increased electron density on nitrogen anti-bonding orbitals.

Di Zhang, Fangxin She, Jiaxiang Chen, Li Wei, Hao Li2026-04-21🔬 physics

The Key Steps and Distinct Performance Trends of Pyrrolic vs. Pyridinic M-N-C Catalysts in Electrocatalytic Nitrate Reduction

Through combined theoretical modeling and experimental validation, this study elucidates the distinct performance trends and rate-determining mechanisms of pyrrolic versus pyridinic M-N-C catalysts in electrochemical nitrate reduction, revealing that adsorption and protonation of nitrate govern the reaction while demonstrating the limitations of classical thermodynamic models in accurately predicting catalytic performance.

Qiuling Jiang, Mingyao Gu, Tianyi Wang, Fangzhou Liu, Xin Yang, Di Zhang, Zhijian Wu, Ying Wang, Li Wei, Hao Li2026-04-21🔬 cond-mat.mtrl-sci

Ultrafast nonadiabatic dynamics of tetraphenylsubstituted nitrogen-based heterocycles

This study employs mixed quantum-classical trajectory simulations to elucidate the distinct ultrafast nonadiabatic deactivation pathways of tetraphenylpyrazine (TPP) and tetraphenylpyrrole (TePP), revealing how differences in intramolecular flexibility govern their contrasting solid-state luminescence enhancement versus dual-state emission behaviors.

Javier Hernández-Rodríguez, Alberto Martín Santa Daría, Susana Gómez-Carrasco, Sandra Gómez2026-04-21🔬 physics

Ice as a Photochemical Shield: Adsorption Energetics and Spectroscopic Modulation of Interstellar Thiocyanates HCSCN and HCSCCH in TMC-1

This study combines computational modeling and astrochemical simulations to reveal that while amorphous solid water ice shields interstellar thiocyanates HCSCN and HCSCCH from thermal desorption through strong binding, it simultaneously creates a "survival paradox" where these deeply trapped molecules become more vulnerable to photodissociation due to enhanced UV absorption cross-sections.

Saptarshi G. Dastider, Amit Singh Negi, Krishnakanta Mondal, Jobin Cyriac2026-04-21🔭 astro-ph

State-Averaged Quantum Algorithms for Multiconfigurational Surface Chemistry: A Benchmark on Rh@TiO2(110)

This paper benchmarks state-averaged quantum algorithms on a Rh-doped TiO2(110) surface catalytic system, demonstrating that the adaptive SA-ADAPT ansatz achieves near-CASSCF accuracy with significantly fewer parameters and faster convergence compared to the state-averaged factorized unitary coupled cluster (SA-fUCCSD) approach.

Ernst Dennis Lægteskov Binau Larsson, Erik Kjellgren, Peter Reinholdt, Jacob Kongsted2026-04-21⚛️ quant-ph

Assessment of S* in the Orange Carotenoid Protein

This study demonstrates that the long-lived carotenoid singlet excited state (S*) is not required for the photoconversion of the Orange Carotenoid Protein from its inactive to active form, but rather arises from ground-state heterogeneity within the protein.

James P. Pidgeon, George A. Sutherland, Matthew S. Proctor, Shuangqing Wang, Dimitri Chekulaev, Sayantan Bhattacharya, Rahul Jayaprakash, Andrew Hitchcock, Ravi Kumar Venkatraman, Matthew P. Johnson (…)2026-04-20🔬 physics

Electron transfer in confined electromagnetic fields: a unified Fermi's golden rule rate theory and extension to lossy cavities

This paper presents a unified Fermi's golden rule rate theory for nonadiabatic electron transfer in confined electromagnetic fields that remains valid across all temperature and cavity time scales, extends to lossy cavities via an effective spectral density, and demonstrates key phenomena such as resonance-enhanced rates and electron-transfer-induced photon emission.

Wenxiang Ying, Abraham Nitzan2026-04-20🔬 physics

Comparing the latent features of universal machine-learning interatomic potentials

This paper systematically analyzes the distinct latent feature representations learned by universal machine-learning interatomic potentials (uMLIPs), revealing significant cross-model differences, dataset-dependent trends, persistent pre-training biases after fine-tuning, and a method for compressing atom-level features into global structure-level descriptors.

Sofiia Chorna, Davide Tisi, Cesare Malosso, Wei Bin How, Michele Ceriotti, Sanggyu Chong2026-04-20🔬 cond-mat.mtrl-sci