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.

Adsorption energies and decomposition barrier heights for ethylene carbonate on the surface of lithium from cluster-based quantum chemistry

This study establishes high-level quantum chemistry benchmarks for ethylene carbonate adsorption and decomposition on lithium (100) surfaces by extrapolating finite cluster results to the thermodynamic limit, ultimately validating the $\omega$ B97X-V functional as a reliable and affordable alternative to expensive methods for modeling lithium metal anode interfacial chemistry.

Ethan A. Vo, Hung T. Vuong, Zachary K. Goldsmith, Hong-Zhou Ye, Yujing Wei, Sohang Kundu, Ardavan Farahvash, Garvit Agarwal, Richard A. Friesner, Timothy C. Berkelbach2026-03-24🔬 cond-mat.mtrl-sci

Stable, Fast, and Accurate Kohn-Sham Inversion in Gaussian Basis for Open Shell Molecular and Condensed Phase Systems via Density Matrix Penalization

This paper presents a robust and efficient density matrix-based Kohn-Sham inversion method formulated entirely within a Gaussian basis that utilizes Lowdin orthogonalization and analytical penalty potentials to overcome the limitations of conventional approaches, achieving superior accuracy in reproducing target electron densities for both open-shell molecular and condensed phase systems.

Ziwei Chai, Sandra Luber2026-03-24🔬 physics

Decoupling Precipitation and Surface Complexation during Mn(II) Removal by Biochar via Experiments and Atomistic Simulations

This study combines experimental data and atomistic simulations to distinguish between precipitation and surface complexation mechanisms in Mn(II) removal by oilseed rape straw biochar, revealing that high-temperature biochar primarily drives removal through pH-induced alkaline precipitation while lower-temperature variants rely on cation exchange and deprotonated site complexation.

Audrey Ngambia, Anastasiia Gavrilova, Haitao Huang, Zhuodong Lyu, Ondřej Mašek, Margaret Graham, Valentina Erastova2026-03-24🔬 cond-mat.mtrl-sci

Characterizing High-Capacity Janus Aminobenzene-Graphene Anode for Sodium-Ion Batteries with Machine Learning

This study utilizes SpookyNet machine-learning force fields and density-functional theory to demonstrate that aminobenzene-functionalized Janus graphene serves as a high-capacity, structurally defined anode for sodium-ion batteries, offering a low-voltage plateau, negligible volume change, and significantly faster ion diffusivity compared to conventional hard carbon.

Claudia Islas-Vargas, L. Ricardo Montoya, Carlos A. Vital-José, Oliver T. Unke, Klaus-Robert Müller, Huziel E. Sauceda2026-03-24🔬 cond-mat.mtrl-sci

Microscopic view of materials properties of liquids: An atomic scale perspective

This review article surveys the historical context and recent theoretical, computational, and experimental advances in understanding the microscopic atomic-scale dynamics of liquids, while highlighting future opportunities for applications in energy and biomedicine.

Jaeyun Moon2026-03-24🔬 physics

An Accurate Tensorial Model for Prediction of Full Zeolite NMR Spectra

This paper introduces a novel tensorial machine learning model that accurately predicts full solid-state NMR spectra for diverse zeolitic materials and nuclei, overcoming the high computational costs of first-principles calculations and enabling high-throughput simulation for complex crystalline structures.

Carlos Bornes, Chiheb Ben Mahmoud, Volker L. Deringer, Christopher J. Heard, Lukáš Grajciar2026-03-24🔬 physics

High-resolution cryoEM structure determination of soluble proteins after soft-landing electrospray ion beam deposition

This paper presents a novel ESIBD-based cryoEM workflow that enables high-resolution structure determination of chemically selected soluble proteins by precisely controlling deposition energy to embed them in vitreous ice, yielding near-atomic resolution maps while revealing how solvent exposure influences dehydration-induced structural rearrangements.

Lukas Eriksson, Tim K. Esser, Marko Grabarics, Laurence T. Seeley, Simon B. Knoblauch, Jingjin Fan, Joseph Gault, Paul Fremdling, Thomas Reynolds, Justin L. P. Benesch, Carol V. Robinson, Jani R. Boll (…)2026-03-23🔬 physics

Short-Range Solvent-Solvent and Ion-Solvent Correlations at Metal-Electrolyte Interfaces: Parameterization and Benchmarking

This paper establishes a parameterization and benchmarking procedure for the density-potential-polarization functional theory (DPPFT) to quantitatively describe short-range solvent-solvent and ion-solvent correlations at metal-electrolyte interfaces, successfully reproducing experimental hydration energies and AIMD simulation results while explaining charge hydration asymmetry.

Mengke Zhang, Jun Huang2026-03-23🔬 physics

Intermolecular Interactions of Large Systems: Boron Nitrides, Acenes, and Coronenes

This paper extends a benchmark study on the scalability of non-covalent interactions by analyzing borazine, acene, and coronene dimers, revealing that while acene and coronene results align with previous findings, borazine dimers exhibit distinct behavior that provides a more comprehensive understanding of these interactions.

Vladimir Fishman, Jan M. L. Martin, A. Daniel Boese2026-03-23🔬 physics

Practical and accurate density functionals for transition-metal heterogeneous catalysis

This paper introduces a framework for designing new density functionals that achieve unprecedented accuracy and balanced performance for transition-metal heterogeneous catalysis, specifically reaching chemical accuracy for adsorption energies and correcting qualitative failures of standard functionals while remaining computationally efficient and open-source.

Benjamin X. Shi, Timothy C. Berkelbach2026-03-23🔬 cond-mat.mtrl-sci

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