Chemical Physics Papers

New Chemical Physics papers from atoms, molecules, clusters, spectroscopy. Thank you to arXiv for use of its open access interoperability.

[Chemical Physics Papers @ChemPhyPapers]

Stationarity Constraints Improve Both Energies and Densities of Machine-Learned Exchange-Correlation Functionals

Yuhao Chen, Donald G. Truhlar, Xiao He
https://t.co/IrTp4Q7F15 [𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚌𝚑𝚎𝚖-𝚙𝚑 𝚌𝚜.𝙰𝙸]

[Chemical Physics Papers @ChemPhyPapers]

Differentiated Determinant Graphs Enable Large-Scale Multideterminant Auxiliary-Field Quantum Monte Carlo

Jacob Z. Williams, Yu Zhang
https://t.co/FfhSfGAXvo [𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚌𝚑𝚎𝚖-𝚙𝚑]

[Chemical Physics Papers @ChemPhyPapers]

Mamba Quantum Eigensolver (MQE): A Selective State Space Model for Scalable Ground State Simulations in Quantum Chemistry

G. X. A. Petronilo, M. R. Araújo, Erico S. Teixeira, Clebson Cruz
https://t.co/trsOhUSzNz [𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚌𝚑𝚎𝚖-𝚙𝚑 𝚚𝚞𝚊𝚗𝚝-𝚙𝚑]

[Chemical Physics Papers @ChemPhyPapers]

Consistent Modeling of SEI Growth via Electron Diffusion Validated Across Diverse Cell Specifications and Operating Conditions in LFP/Graphite Cells

Lukas Köbbing, William Black, Claire Floras, …
https://t.co/oo8kDQoKrQ [𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚌𝚑𝚎𝚖-𝚙𝚑 𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚊𝚙𝚙-𝚙𝚑]

[Chemical Physics Papers @ChemPhyPapers]

Hierarchical Response Theory of Electronegativity from Atomic Mean Inner Potential

Jin-Cheng Zheng
https://t.co/ySC6blT6a6 [𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚌𝚑𝚎𝚖-𝚙𝚑 𝚌𝚘𝚗𝚍-𝚖𝚊𝚝.𝚖𝚝𝚛𝚕-𝚜𝚌𝚒 𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚊𝚝𝚘𝚖-𝚙𝚑]

[Chemical Physics Papers @ChemPhyPapers]

Choosing Spatial Resolution in the Residence-Time Approach to Local Diffusivity

Michael von Domaros, Rinto Thomas, Praveen Ranganath Prabhakar
https://t.co/gaYZtBBQms [𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚌𝚑𝚎𝚖-𝚙𝚑 𝚌𝚘𝚗𝚍-𝚖𝚊𝚝.𝚜𝚘𝚏𝚝]

[Chemical Physics Papers @ChemPhyPapers]

Spin-Adapted Spin-Flip Tamm-Dancoff Approximation (XSF-TDA) for Singlet-Triplet Gaps in MR-TADF and INVEST Emitters

Hewang Zhao, Hongbo Wang, Liuxin Huang, Yunlong Xiao, Zhendong Li
https://t.co/1lhs3UAham [𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚌𝚑𝚎𝚖-𝚙𝚑]

[Chemical Physics Papers @ChemPhyPapers]

SU(2)-Equivariant Spinor Message Passing for Molecular Magnetism

Erh-Wei Sheng, Beom Seok Kang, Yuchao Lin, Danish Khan, Anima Anandkumar
https://t.co/8mYhLmgXlm [𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚌𝚑𝚎𝚖-𝚙𝚑 𝚌𝚜.𝙻𝙶]
💬Accepted to the NeurIPS 2026 SimBioChem Workshop

[Chemical Physics Papers @ChemPhyPapers]

Coherent dynamics and ultrafast evolution of optical nonlinearity of self-hybridized exciton-polaritons in WSe2

Niu Xu, Jin Yang, Kaizhen Liu, Jianghao Shen, Weiming Song, Abbas Chimeh, Daniel Timmer, Jinhui Zhong
https://t.co/yBcqR3TTAD [𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚌𝚑𝚎𝚖-𝚙𝚑]

[Chemical Physics Papers @ChemPhyPapers]

CRAFT-ε: A Conformer-Resolved Atom- and Fragment-based Theory for the Static Relative Permittivity of Pure Organic Liquids

Simon Müller
https://t.co/0s86YVJ62Y [𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚌𝚑𝚎𝚖-𝚙𝚑 𝚌𝚘𝚗𝚍-𝚖𝚊𝚝.𝚜𝚘𝚏𝚝]

[Chemical Physics Papers @ChemPhyPapers]

Vacuum-Field Squeezing by Molecules in Optical Cavities: An Exact Bound and Linear-Response Theory

Kurt R. Brorsen
https://t.co/HSfCOc37w9 [𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚌𝚑𝚎𝚖-𝚙𝚑]

[Chemical Physics Papers @ChemPhyPapers]

Challenging Atomistic Foundation Models on Disordered Carbons

Joseph Hart, Samuel G. H. Brookes, Fabian L. Thiemann, Christoph Schran
https://t.co/Q1XTWegpmr [𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚌𝚑𝚎𝚖-𝚙𝚑 𝚌𝚘𝚗𝚍-𝚖𝚊𝚝.𝚖𝚝𝚛𝚕-𝚜𝚌𝚒 𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚌𝚘𝚖𝚙-𝚙𝚑]

[Chemical Physics Papers @ChemPhyPapers]

NIR-probe transient absorption on rubrene microcavities demonstrates no changes to singlet fission by strong coupling

Robert H. Gordon, James P. Pidgeon, Rachel C. Kilbride, Tingxiang Yang, Benjamin Stewart, Yan Chen, …
https://t.co/YH4Jv83zcK [𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚌𝚑𝚎𝚖-𝚙𝚑]

[Chemical Physics Papers @ChemPhyPapers]

Coupling Evaporation, Chemical Reactions, and Crystallization: A Population-Balance Framework Applied to Two-Step Perovskite Crystallization

K. Segadlo, O. J. J. Ronsin, J. Harting
https://t.co/tK759EYpZY

[Chemical Physics Papers @ChemPhyPapers]

Intermolecular Packing and Cooperative Stabilization in Nucleotide Monophosphate Crystals

Parimala Devi Duraisamy, Raghunathan Ramakrishnan
https://t.co/70bYz2p0sg [𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚌𝚑𝚎𝚖-𝚙𝚑 𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚋𝚒𝚘-𝚙𝚑]

[Chemical Physics Papers @ChemPhyPapers]

Low-Field J-Coupling Spectroscopy Measured with a Diamond Nitrogen Vacancy Spectrometer

Stephen J. DeVience, John W. Blanchard, Camille G. McDonnell, …
https://t.co/CsrCdRLzjf [𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚌𝚑𝚎𝚖-𝚙𝚑 𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚊𝚙𝚙-𝚙𝚑 𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚊𝚝𝚘𝚖-𝚙𝚑 𝚚𝚞𝚊𝚗𝚝-𝚙𝚑]

[Chemical Physics Papers @ChemPhyPapers]

Rovibrational dynamics in strongly-coupled gas-phase methane

Jane C. Nelson, Trevor H. Wright, Madeline Rohde, Neo Lin, Marissa L. Weichman
https://t.co/zRyZYwUj4h [𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚌𝚑𝚎𝚖-𝚙𝚑]

[Chemical Physics Papers @ChemPhyPapers]

Geometry-Dependent Electronic Coupling and Singlet Fission Pathways in Carotenoid Dimers

Alexandru G. Ichert, George A. Smith, William Barford
https://t.co/wZ7UicJDtG [𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚌𝚑𝚎𝚖-𝚙𝚑]

[Chemical Physics Papers @ChemPhyPapers]

Vibro-polaritonic Raman spectroscopy via cavity Born-Oppenheimer perturbation theory

Eric W. Fischer
https://t.co/S8zzMMzFVN [𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚌𝚑𝚎𝚖-𝚙𝚑]

[Chemical Physics Papers @ChemPhyPapers]

Single-electron fluorine bonding. II. Benchmarking Minnesota density functional approximations and popular ab initio methods for binding energies (BEs) and F-bond distances

Govinda Prasad Khanal, Elangannan Arunan
https://t.co/pRDUPOjquL [𝚙𝚑𝚢𝚜𝚒𝚌𝚜.𝚌𝚑𝚎𝚖-𝚙𝚑]