🔬 Category

physics.chem-ph

992 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.

Distinct Structural Dynamics of the Semiquinone State Define a Signalling Pathway in Avian Cryptochrome

Using redox state-resolved hydrogen/deuterium-exchange mass spectrometry, this study reveals that the transient semiquinone state of avian cryptochrome 4a possesses a unique, non-monotonic conformational signature distinct from the fully reduced state, thereby establishing a dedicated structural signalling pathway that translates localized quantum spin dynamics into the global protein changes required for magnetic navigation.

Monika Kish, Suchitra Pradha, Jessica L. Ramsay, Paloma Munguía Salazar, Jonathan Phillips, Daniel R. Kattnig2026-04-22🔬 physics

Magnetic coupling between nuclear motion and nuclear spins in molecules

This paper presents a theoretical framework based on the Breit-Pauli Hamiltonian to describe the previously overlooked magnetic coupling between nuclear motion and nuclear spins, demonstrating that vibrationally induced effects in highly symmetric molecules can produce experimentally accessible hyperfine splittings in NMR spectra when triggered by infrared light.

Matthias Diez, Johannes K. Krondorfer, Albert Hirtenfelder, Andreas W. Hauser2026-04-22🔬 physics

Beyond the Virial Expansion: Microscopic Origins of Partial Molar Volumes in LiCl Solutions

This study establishes a general framework for modeling electrolyte solutions by combining precise density measurements with a polyhedral partitioning of molecular dynamics simulations to accurately determine partial molar volumes of LiCl, revealing a concentration-dependent transition in ion clustering and water electrostriction up to 6.7 M that enables the development of highly accurate force fields.

Chun-Ting Lin, Diganta Dasgupta, Tinglu Yang, Cesare Malosso, Giulia Sormani, Colin Egan, Giovanni Bussi, Ali Hassanali, Paul S. Cremer2026-04-22🔬 physics

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

Two-dimensional fluorescence spectroscopy with quantum entangled photons and time- and frequency-resolved two-photon coincidence detection

This paper proposes a theoretically viable, time-resolved two-dimensional fluorescence spectroscopy method using entangled photons that overcomes previous signal intensity limitations to enable practical experimental observation of molecular dynamics without the need for complex multi-pulsed laser control.

Yuta Fujihashi, Ozora Iso, Ryosuke Shimizu, Akihito Ishizaki2026-04-21🔬 physics

Reassessing carotenoid photophysics -- new light on dark states

Using femtosecond stimulated resonance Raman spectroscopy, this study resolves long-standing controversies in carotenoid research by revealing the nature and symmetry of three previously elusive dark electronic states, thereby establishing a new framework for understanding their critical roles in photosynthesis.

Roxanne Bercy, Viola Dmello, Andrew Gall, Cristian Ilioaia, Andrew A. Pascal, Juan Jose Romero, Bruno Robert, Manuel J. Llansola-Portoles2026-04-21🔬 physics

Mechanistic Insights into Chemical Exchange during the Signal Amplification by Reversible Exchange Sensitization of Pyruvate

This study employs parahydrogen-enhanced NMR, exchange-model fitting, and DFT calculations to reveal novel mechanistic insights into pyruvate binding during SABRE, including rapid intramolecular hydride exchange, the identification of a stable iridium-pyruvate complex, and the influence of counterions, thereby reshaping the current understanding of the technique's kinetics and distributions.

Charbel D. Assaf, Vladimir V. Zhivonitko, Amaia Vicario, Alexander A. Auer, Simon B. Duckett, Jan-Bernd Hövener, Andrey N. Pravdivtsev2026-04-21🔬 physics