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.

Dirac Fermions and Flat Bands in Phosphorus Carbide Nanotubes: Structural and Quantum Phase Transitions in a Quasi-One-Dimensional Material

This study predicts that phosphorus carbide nanotubes ( $\text{P}_2\text{C}_3$ NTs) are a stable, chemically realistic quasi-one-dimensional material that uniquely hosts coexisting Dirac fermions and robust flat bands at the Fermi level, while exhibiting strain-induced structural and quantum phase transitions, localized edge states, and tunable magnetism for potential applications in quantum hardware and spintronics.

Shivam Sharma, Chenhaoyue Wang, Hsuan Ming Yu, Amartya S. Banerjee2026-03-19🔬 cond-mat.mtrl-sci

Predictive Free Energy Simulations Through Hierarchical Distillation of Quantum Hamiltonians

This paper introduces a hierarchical machine learning framework that distills high-fidelity quantum calculations into coarse-grained Hamiltonians to enable accurate, first-principles prediction of condensed-phase reaction free energies, successfully reproducing experimental proton dissociation constants and enzymatic rates within chemical accuracy.

Chenghan Li, Garnet Kin-Lic Chan2026-03-19🤖 cs.LG

The $[3+1]$ Formulation of Chemical Dynamics in Curved Spacetime under the Eulerian Observer

This paper proposes a primitive framework for chemical dynamics in curved spacetime by revising the nuclear Hamiltonian via a $[3+1]$ fiducial-observer formulation, demonstrating through numerical simulations that reaction probabilities and spectral bands vanish as spacetime curvature increases while geometric phases remain unaffected.

Xingyu Zhang, Jinke Yu, Qingyong Meng2026-03-19🔬 physics

Scalable Quantum Computational Science: A Perspective from Block-Encodings and Polynomial Transformations

This perspective article proposes block-encodings and polynomial transformations as a unified, scalable framework for quantum computational science, bridging the gap between abstract algorithmic theory and practical applications in chemistry, physics, and optimization.

Kevin J. Joven, Elin Ranjan Das, Joel Bierman, Aishwarya Majumdar, Masoud Hakimi Heris, Yuan Liu2026-03-19⚛️ quant-ph

Orbital Surface Hopping with an Electron Thermostat Yields Accurate Dynamics and Detailed Balance

This paper introduces an electronic thermostat into the orbital surface hopping framework to resolve artifacts caused by discretizing metallic continua, thereby enabling mixed quantum-classical simulations of molecule-metal interactions that accurately reproduce long-time dynamics and satisfy the principle of detailed balance.

Yongtao Ma, Wenjie Dou2026-03-19🔬 physics

Engineering strong coupling with molecular coatings in optical nanocavities

This paper demonstrates that coating silver nanospheres with thin molecular J-aggregate layers restructures the local electromagnetic vacuum to enable strong coupling and Rabi oscillations in nearby quantum emitters, overcoming the limitations of uncoated nanoparticles where only weak coupling or exponential decay occurs.

Athul S. Rema, Adrián E. Rubio López, Felipe Herrera2026-03-19🔬 cond-mat.mes-hall

Analysis of molecular dynamics simulation data via statistical distances between covariance matrices

This paper proposes a data-efficient statistical framework that quantifies discrepancies in molecular dynamics simulations by measuring distances between covariance matrices, enabling the extraction of low-dimensional features that effectively correlate with global physical properties like diffusion coefficients and distinguish between different phases such as ice and liquid water.

Yusuke Ono, Takumi Sato, Kenji Yasuoka, Linyu Peng2026-03-19📊 stat

Free-Energy Analysis of Bubble Nucleation on Electrocatalytic Surfaces

This paper presents a free-energy model that quantitatively predicts bubble nucleation parameters on electrocatalytic surfaces, revealing power-law scaling relationships between activation energy, critical radius, and supersaturation, while offering practical guidelines for optimizing electrolyzer catalyst design.

Qingguang Xie, Paolo Malgaretti, Othmane Aouane, Simon Thiele, Jens Harting2026-03-19🔬 cond-mat

Quantum Field Approaches to Chemical Systems

This review explores recent advances in applying quantum field theory to chemical systems, highlighting how it overcomes the computational limitations of traditional quantum-matter theory for large complexes and reveals novel phenomena arising from interactions between molecules and quantized fields in environments like cavities and solvents.

Reza Karimpour, Matteo Gori, Alexandre Tkatchenko2026-03-19🔬 physics

In-phase current and temperature oscillations reduce PEM fuel cell resistivity: A modeling study

This study presents a non-isothermal analytical model demonstrating that in-phase harmonic perturbations of current density and temperature in a PEM fuel cell's cathode catalyst layer can reduce or even eliminate proton transport losses, thereby lowering impedance and static polarization resistivity.

Andrei Kulikovsky2026-03-19🔬 cond-mat.mtrl-sci

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