physics.chem-ph papers | Gist.Science

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.

Prediction and Experimental Verification of Electrolyte Solvation Structure from an OMol25-Trained Interatomic Potential

This study demonstrates that machine learning interatomic potentials trained on the chemically diverse OMol25 dataset outperform traditional inorganic-based models in accurately predicting the density, structure, and solvation dynamics of Na-ion battery electrolytes, a finding validated by experimental data and used to reveal how temperature and solvent topology influence ion-solvation behavior.

Nitesh Kumar, Jianwei Lai, Casey S. Mezerkor, Jiaqi Wang, Kamila M. Wiaderek, J. David Bazak, Samuel M. Blau, Ethan J. Crumlin2026-03-23🔬 physics

Faster quantum chemistry simulations on a quantum computer with improved tensor factorization and active volume compilation

This paper presents a novel framework combining block-invariant symmetry-shifted Tensor Hypercontraction (BLISS-THC) and Active Volume compilation for fusion-based photonic quantum hardware, achieving a two-orders-of-magnitude speedup in fault-tolerant quantum chemistry simulations, as demonstrated by benchmarks on the challenging P450 molecule.

Athena Caesura, Cristian L. Cortes, William Pol, Sukin Sim, Mark Steudtner, Gian-Luca R. Anselmetti, Matthias Degroote, Nikolaj Moll, Raffaele Santagati, Michael Streif, Christofer S. Tautermann2026-03-20⚛️ quant-ph

Reaching precise proton affinities in non-Born-Oppenheimer calculations

This study demonstrates that non-Born-Oppenheimer proton affinity calculations achieve high accuracy (within 0.1 kcal/mol) primarily by using uncontracted electronic basis sets on quantum protons, which significantly improves convergence while rendering the choice of protonic basis sets less critical.

Luukas Nikkanen, Susi Lehtola2026-03-20🔬 physics

Production of Spin-Polarized Molecular Beams via Microwave or Infrared Rotational Excitation

This paper proposes schemes to generate highly nuclear-spin polarized small molecules in cold, intense beams using microwave or infrared rotational excitation and hyperfine-induced quantum beats, potentially enabling applications such as nuclear-magnetic-resonance signal enhancement and spin-polarized nuclear fusion with significantly increased cross sections.

C. S. Kannis, T. P. Rakitzis2026-03-20🔬 physics

One-Body Properties and Their Perturbative Accuracy with Aufbau Suppressed Coupled Cluster Theory

This paper presents the derivation and implementation of one-body properties within Aufbau Suppressed Coupled Cluster (ASCC) theory, demonstrating that utilizing natural orbitals to achieve starting-orbital independence and preserving perturbative completeness yields dipole moment accuracy comparable to high-level linear response and equation-of-motion coupled cluster methods.

Conor Bready, Harrison Tuckman, Eric Neuscamman2026-03-20🔬 physics

Generalization of Long-Range Machine Learning Potentials in Complex Chemical Spaces

This paper demonstrates that incorporating long-range corrections into machine learning interatomic potentials is essential for achieving robust generalization and transferability across diverse chemical spaces, introducing biased train-test splitting strategies to rigorously benchmark these models on metal-organic frameworks and other materials.

Michal Sanocki, Julija Zavadlav2026-03-20🤖 cs.LG

QMCkl: A Kernel Library for Quantum Monte Carlo Applications

QMCkl is a modular, high-performance C-compatible library that accelerates Quantum Monte Carlo calculations by providing portable, optimized kernels for essential operations while ensuring numerical consistency and cross-code interoperability.

Emiel Slootman, Vijay Gopal Chilkuri, Aurelien Delval, Max Hoffer, Tommaso Gorni, François Coppens, Joris van de Nes, Ramón L. Panadés-Barrueta, Evgeny Posenitskiy, Abdallah Ammar, Edgar Josué Landine (…)2026-03-20🔬 physics

Diagnosing Heteroskedasticity and Resolving Multicollinearity Paradoxes in Physicochemical Property Prediction

This study demonstrates that standard linear regression models fail to predict lipophilicity due to severe heteroskedasticity and multicollinearity paradoxes, whereas tree-based ensemble methods offer robust, superior performance and reveal molecular weight as a critical, previously obscured predictor.

Malikussaid, Septian Caesar Floresko, Ade Romadhony, Isman Kurniawan, Warih Maharani, Hilal Hudan Nuha2026-03-20🧬 q-bio

A Survey of Neural Network Variational Monte Carlo from a Computing Workload Characterization Perspective

This paper presents a comprehensive workload characterization and empirical GPU analysis of four representative Neural Network Variational Monte Carlo ansätze, revealing that end-to-end performance is often bottlenecked by low-intensity data-movement kernels and offering algorithm-hardware co-design strategies to address these specific computational challenges.

Zhengze Xiao, Xuanzhe Ding, Yuyang Lou, Lixue Cheng, Chaojian Li2026-03-20🔬 physics

Spin-Flip Configuration Interaction for Strong Static Correlation in Quantum Electrodynamics

This paper introduces the QED-SF-CIS method, an extension of spin-flip configuration interaction that incorporates quantized cavity photons and a necessary double excitation subspace to accurately model strong static correlation and tunable bond-breaking processes in molecular systems under strong light-matter coupling.

Braden M. Weight, Zheng Pei, Sergei Tretiak2026-03-20🔬 physics

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