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.

Mirror Symmetry of the NMR Spectrum and the Connection with the Structure of Spin Hamiltonian Matrix Representations

This paper establishes a comprehensive theoretical framework demonstrating that mirror symmetry in high-resolution NMR spectra arises from either the geometric bisymmetry of the Hamiltonian matrix or a more fundamental topological isospectrality, contingent upon the existence of a specific "palindromic" spin ordering that simultaneously balances resonance frequencies and J-coupling interactions.

Dmitry A. Cheshkov, Dmitry O. Sinitsyn2026-01-31🔬 physics.chem-ph

Tailored and Externally Corrected Coupled Cluster with Quantum Inputs

This paper proposes a hybrid quantum-classical approach that utilizes wavefunction overlaps measured on quantum hardware, such as Google's Sycamore device, to correct classical coupled cluster methods, thereby achieving chemically precise results for strongly correlated systems with remarkably low quantum resource requirements.

Maximilian Scheurer, Gian-Luca R. Anselmetti, Oumarou Oumarou, Christian Gogolin, Nicholas C. Rubin2026-01-30⚛️ quant-ph

Signatures of coherent energy transfer and exciton delocalization in time-resolved optical cross correlations

This paper demonstrates that time-resolved optical second-order cross correlations serve as a distinctive signature for quantum features in light-harvesting systems, specifically revealing the time scale of coherent energy transfer, the degree of exciton delocalization, and the presence of steady-state electronic coherence in a driven donor-acceptor unit.

Hallmann Óskar Gestsson, Alexandra Olaya-Castro2026-01-30⚛️ quant-ph

Accelerated Inorganic Electrides Discovery by Generative Models and Hierarchical Screening

This paper presents a generative model-driven framework combined with hierarchical thermodynamic and electronic screening to successfully identify 13 new thermodynamically stable electrides and 264 electron-rich compounds from thousands of chemical compositions, accelerating the discovery of materials with exceptional electronic properties.

Shuo Tao, Qiang Zhu2026-01-30🔬 cond-mat.mtrl-sci

Molecular structure, binding, and disorder in TDBC-Ag plexcitonic assemblies

This study employs a combination of NMR, THz-Raman spectroscopy, and DFT calculations to determine the specific molecular geometry and adsorption-induced conformational changes of TDBC dye aggregates on silver nanoprisms, thereby establishing a structural benchmark for understanding the photophysics of TDBC-Ag plexcitonic assemblies.

J. Baños-Gutiérrez, R. Bercy, Y. García Jomaso, S. Balci, G. Pirruccio, J. Halldin Stenlid, M. J. Llansola-Portoles, D. Finkelstein-Shapiro2026-01-30🔬 cond-mat.mtrl-sci

Tokenization for Molecular Foundation Models

This paper addresses the limitations of closed-vocabulary tokenizers in molecular foundation models by systematically evaluating existing methods, demonstrating their impact on property prediction, and proposing two new open-vocabulary tokenizers, Smirk and Smirk-GPE, that achieve full OpenSMILES coverage while integrating nuclear, electronic, and geometric degrees of freedom.

Alexius Wadell, Anoushka Bhutani, Venkatasubramanian Viswanathan2026-01-29🤖 cs.AI

Photoelectron Circular Dichroism of Aqueous-Phase Alanine

This study demonstrates that Photoelectron Circular Dichroism (PECD) is a viable and sensitive technique for probing chiral molecules in aqueous solutions, specifically revealing distinct, pH-dependent responses for different carbon atoms in alanine and highlighting its potential to investigate solution-specific phenomena like solvation shells.

Dominik Stemer, Stephan Thürmer, Florian Trinter, Uwe Hergenhahn, Michele Pugini, Bruno Credidio, Sebastian Malerz, Iain Wilkinson, Laurent Nahon, Gerard Meijer, Ivan Powis, Bernd Winter2026-01-29🔬 physics

Enhanced Excited State Population and Coherence via Adiabatic Tunneling Ionization and Excitation

This paper presents a novel adiabatic framework demonstrating that tunneling ionization combined with strong-field excitation can significantly enhance ionic excited state population and coherence, offering new avenues for controlling ultrafast electronic dynamics and applications in strong-field chemistry and lasing.

Chi-Hong Yuen2026-01-29🔬 physics.atom-ph

Quantum statistics from classical simulations via generative Gibbs sampling

The paper introduces GG-PI, a computationally efficient framework that leverages generative modeling and Gibbs sampling on classical simulation data to accurately recover nuclear quantum effects and transfer across temperatures without retraining, significantly outperforming traditional path integral molecular dynamics.

Weizhou Wang, Xuanxi Zhang, Jonathan Weare, Aaron R. Dinner2026-01-29🔬 cond-mat

Chemically Motivated Simulation Problems are Efficiently Solvable by a Quantum Computer

This paper proposes a heuristically guided, polynomially scalable quantum approach that utilizes scattering-based state preparation, specifically within the context of mergo-association, to efficiently solve chemical simulation problems by generating good initial states for dynamics simulations.

Philipp Schleich, Lasse Bjørn Kristensen, Jorge A. Campos Gonzalez Angulo, Davide Avagliano, Mohsen Bagherimehrab, Abdulrahman Aldossary, Christoph Gorgulla, Joe Fitzsimons, Alán Aspuru-Guzik2026-01-28⚛️ quant-ph

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