🔬 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.

Analytical Nuclear Gradients for State-Averaged Configuration Interaction Singles Variants: Application to Conical Intersections

This paper derives analytical nuclear gradients for state-averaged orbital-optimized configuration interaction singles (SACIS) and its spin-projected variant (SAECIS), demonstrating that these low-cost methods accurately reproduce conical intersection geometries and topologies by effectively capturing static correlation through orbital relaxation, thereby offering a reliable black-box alternative to high-level theories at mean-field computational cost.

Takashi Tsuchimochi2026-03-23🔬 physics

Deciphering Molecular Charge Anisotropy: the Case of Antibody Solutions

This paper presents a versatile multiscale framework combining colloid-inspired coarse-grained modeling with neural network optimization to decipher how anisotropic charge distributions in monoclonal antibodies govern their collective solution properties, offering a predictive strategy for controlling charge-driven interactions in complex biomolecular systems.

Fabrizio Camerin, Susana Marin-Aguilar, Anna Stradner, Peter Schurtenberger, Emanuela Zaccarelli2026-03-23🔬 cond-mat

In situ Learning-Based Spin Engineering of Pulsed Dynamic Nuclear Polarization

This paper demonstrates the use of in situ Bayesian machine learning and constrained random walk procedures to design efficient broadband pulsed Dynamic Nuclear Polarization (DNP) pulse sequences directly on spin systems, overcoming the limitations of traditional theoretical approaches for complex electron-nuclear spin interactions.

Filip V. Jensen, José P. Carvalho, Nino Wili, Asbjorn Holk Thomsen, David L. Goodwin, Lukas Trottner, Claudia Strauch, Anders Bodholt Nielsen, Niels Chr. Nielsen2026-03-23🔬 physics

A Lanczos-based algorithm for sum-over-states calculations of NMR spin--spin coupling constants at the RPA level of theory: The Fermi-contact term

This study demonstrates that employing a Lanczos algorithm within the RPA framework significantly improves the efficiency of calculating Fermi-contact contributions to NMR spin-spin coupling constants, achieving convergence with less than 50% of the excited states required by traditional Davidson-based sum-over-state methods.

Sarah L. V. Zahn, Luna Zamok, Sonia Coriani, Stephan P. A. Sauer2026-03-23🔬 physics

First-principle study of the influence of hydroxyapatite on magnesium surfaces

This study utilizes density functional theory to demonstrate that calcium and zinc doping of magnesium surfaces enhances hydroxyapatite adsorption and induces significant structural and electronic changes, including dopant migration and surface deformation, thereby influencing the performance of Mg-based biodegradable implants.

Anthony Veit Berg, Ablai Forster, Tim Hansson, Alexandra J. Jernstedt, Emmy Salminen, Elsebeth Schröder2026-03-23🔬 cond-mat.mtrl-sci

Electromagnetic coupling between subradiant plasmons and dye molecular excitons analyzed by spectral changes in ultrafast surface-enhanced fluorescence

This study introduces a novel method using ultrafast surface-enhanced fluorescence to evaluate electromagnetic coupling between subradiant plasmons and dye molecular excitons, demonstrating that spectral peaks in derived enhancement factors reveal subradiant resonances and their temporal evolution, which are successfully modeled by a coupled oscillator system.

Tamitake Itoh, Yuko S. Yamamoto2026-03-23🔬 physics.optics

Data-Efficient Active Learning Discovery of Transition Metal Photosensitizers for Type I Photodynamic Therapy

This paper presents a data-efficient active learning framework that successfully identifies promising Type I photodynamic therapy transition-metal photosensitizers from a vast chemical space of over 2.1 million candidates using only 300 quantum-chemical evaluations, while revealing key design principles such as a preference for Os(II) complexes and electronically asymmetric ligand environments.

Alessio Fallani, Pi A. B. Haase, Julianne F. F. Eckert, Luukas Nikkanen, Sherri A. McFarland, Martina Stella, Fabijan Pavoševic2026-03-23🔬 physics

Coupled cluster theory for positron binding in anions and polyatomic molecules

This paper introduces the positron coupled cluster singles and doubles (POS-CCSD) method to calculate positron binding energies in anions and polyatomic molecules, demonstrating that while quantitative agreement with experiments is currently limited by basis set convergence, the approach successfully highlights the critical role of electron correlation and achieves excellent agreement with high-accuracy theoretical benchmarks for systems like H⁻.

Rosario R. Riso, Jan Haakon M. Trabski, Federico Rossi, Dermot Green, Henrik Koch2026-03-23🔬 physics