arXiv physics.chem-ph Chemical Physics

L. Schio, et al.: Evidence of orbital mixing upon ionization via Cooper minimum photoelectron dynamics in epichlorohydrin. Experiment and Theory https://arxiv.org/abs/2602.23223 https://arxiv.org/pdf/2602.23223 https://arxiv.org/html/2602.23223

Sahrmann, Nebgen, Barros, Hamilton: Learning Thermal Response Forces: A Method for Extending the Thermodynamic Transferability of Coarse-Grained Models via Machine-Learning https://arxiv.org/abs/2602.23198 https://arxiv.org/pdf/2602.23198 https://arxiv.org/html/2602.23198

de Kam, Zhu, Mathanker, Doblhoff-Dier, Govindarajan: Benchmarking short-range machine learning potentials for atomistic simulations of metal/electrolyte interfaces https://arxiv.org/abs/2602.22931 https://arxiv.org/pdf/2602.22931 https://arxiv.org/html/2602.22931

[2026-02-27 Fri (UTC), 3 new articles found for physicschem-ph Chemical Physics]

Evgeny Moerman, Adil Kabylda, Almaz Khabibrakhmanov, Alexandre Tkatchenko: MBD-ML: Many-body dispersion from machine learning for molecules and materials https://arxiv.org/abs/2602.22086 https://arxiv.org/pdf/2602.22086 https://arxiv.org/html/2602.22086

Mrinal Thapa, Achinyta Kumar Dutta: Inclusion of Three-body Correction to Relativistic Equation-of-Motion Coupled Cluster Method: The Application to Electron Detachment Problem https://arxiv.org/abs/2602.21834 https://arxiv.org/pdf/2602.21834 https://arxiv.org/html/2602.21834

Jishnu Narayanan S J, Divya Tripathi, Idan Haritan, Amitava Adhikary, Bhawana Pandey, Achintya Kumar Dutta: The Effect of Base-Pairing on the Shape Resonances of Nucleobases https://arxiv.org/abs/2602.21378 https://arxiv.org/pdf/2602.21378 https://arxiv.org/html/2602.21378

[2026-02-26 Thu (UTC), 3 new articles found for physicschem-ph Chemical Physics]

Gennady Y. Gor, Geordy Jomon, Andrei L. Kolesnikov: Density Functional Theory Predictions of Derivative Thermodynamic Properties of a Confined Fluid https://arxiv.org/abs/2602.21111 https://arxiv.org/pdf/2602.21111 https://arxiv.org/html/2602.21111

Sneha Arora, Jishnu Narayanan SJ, Achintya Kumar Dutta: Electron Attachment Induced Shape Resonances in AT Base Pairs https://arxiv.org/abs/2602.20899 https://arxiv.org/pdf/2602.20899 https://arxiv.org/html/2602.20899

Duc Anh Lai, Devin A. Matthews: Continuous Local Symmetry: Connection to Reactivity and Recognition https://arxiv.org/abs/2602.20456 https://arxiv.org/pdf/2602.20456 https://arxiv.org/html/2602.20456

Tucker Allen, Barry Y. Li, Nadine C. Bradbury, Daniel Neuhauser: Environment-Induced Exciton Renormalization in the Photosystem II Reaction Center https://arxiv.org/abs/2602.20320 https://arxiv.org/pdf/2602.20320 https://arxiv.org/html/2602.20320

[2026-02-25 Wed (UTC), 4 new articles found for physicschem-ph Chemical Physics]

Keisuke Sugie, Dimitri Loutchko, Tetsuya J. Kobayashi: Convex Analysis of Relaxation Dynamics in Chemical Reaction Networks and Generalized Gradient Flows https://arxiv.org/abs/2602.18932 https://arxiv.org/pdf/2602.18932 https://arxiv.org/html/2602.18932

Marvin Kronenberger, Mihael Erakovic, Markus Reiher: Trotter Error and Orbital Transformations in Quantum Phase Estimation https://arxiv.org/abs/2602.18913 https://arxiv.org/pdf/2602.18913 https://arxiv.org/html/2602.18913

Pouyan Navabi, Christos G. Takoudis: Tuning of Atomic Layer Deposition Pulse Time through Physics-Informed Bayesian Active Learning https://arxiv.org/abs/2602.18565 https://arxiv.org/pdf/2602.18565 https://arxiv.org/html/2602.18565

Jos\'e L. Ram\'irez-Col\'on, Ziqin Ni, Christopher E. Carr: Distinguishing life from non-life via molecular frontier orbital energy gaps https://arxiv.org/abs/2602.18490 https://arxiv.org/pdf/2602.18490 https://arxiv.org/html/2602.18490

Subramanian, Pan, Nam, Weiler, Qu, Park, Jaakkola, Olivetti, Gomez-Bombarelli: PackFlow: Generative Molecular Crystal Structure Prediction via Reinforcement Learning Alignment https://arxiv.org/abs/2602.20140 https://arxiv.org/pdf/2602.20140 https://arxiv.org/html/2602.20140

Andreichev, Du\v{s}ek, Meuwly, Richardson: High-Accuracy Molecular Simulations with Machine-Learning Potentials and Semiclassical Approximations to Quantum Dynamics https://arxiv.org/abs/2602.19977 https://arxiv.org/pdf/2602.19977 https://arxiv.org/html/2602.19977

Wada, Kimura, Mizumaki, Amezawa, Akai, Aonishi: A Physics-Regularized Neural Network and Kirchhoff Markov Random Field Framework for Inferring Internal Electrochemical States from Operando Sp... https://arxiv.org/abs/2602.19888 https://arxiv.org/pdf/2602.19888 https://arxiv.org/html/2602.19888

Batatia, Baldwin, Kuryla, Hart, Kasoar, Elena, Moore, Gawkowski, Shi, Kapil, Kourtis, Magd\u{a}u, Cs\'anyi: MACE-POLAR-1: A Polarisable Electrostatic Foundation Model for Molecular Chemistry https://arxiv.org/abs/2602.19411 https://arxiv.org/pdf/2602.19411 https://arxiv.org/html/2602.19411

Schaffner, von Buchwald, Pedersen, Rasp, Karaev, von Laffert, Bruno, Alagia, Stranges, Fischer, Coriani: The X-ray absorption spectrum of the propargyl radical, C$_3$H$_3^{\cdot}$ https://arxiv.org/abs/2602.19356 https://arxiv.org/pdf/2602.19356 https://arxiv.org/html/2602.19356

Manuel J. Llansola-Portoles, James Sturgis, Andrew Gall, Andrew Pascal, Leonas Valkunas, Bruno Robert: Vibronic Landscape of Excitons in Photosynthetic Antenna https://arxiv.org/abs/2602.18908 https://arxiv.org/pdf/2602.18908 https://arxiv.org/html/2602.18908

Jing Shen, Ziyan Ye, Ming-Zheng Du, Shi-Yu He, Dong H. Zhang, Venkat Kapil, Jia-Xi Zeng, Wei Fang: Rigorous Quantum Thermodynamics from Extended Path Integral Coarse-Graining https://arxiv.org/abs/2602.18821 https://arxiv.org/pdf/2602.18821 https://arxiv.org/html/2602.18821

Nicholas Yiching Chiang, Rajat Majumder, Alexander Yu. Sokolov: Molecular g-Tensors From Spin-Orbit Quasidegenerate N-electron Valence Perturbation Theory: Benchmarks, Intruder-State Mitigati... https://arxiv.org/abs/2602.18590 https://arxiv.org/pdf/2602.18590 https://arxiv.org/html/2602.18590

Shuquan Ye, Ben Fei, Hongbin Xu, Jiaying Lin, Wanli Ouyang: From Static Spectra to Operando Infrared Dynamics: Physics Informed Flow Modeling and a Benchmark https://arxiv.org/abs/2602.18551 https://arxiv.org/pdf/2602.18551 https://arxiv.org/html/2602.18551

Yang, Liu, Tan, Hu, Xie, Li, Han, Lian, Ye: AgentCAT: An LLM Agent for Extracting and Analyzing Catalytic Reaction Data from Chemical Engineering Literature https://arxiv.org/abs/2602.18479 https://arxiv.org/pdf/2602.18479 https://arxiv.org/html/2602.18479

[2026-02-24 Tue (UTC), 10 new articles found for physicschem-ph Chemical Physics]

Eric W. Fischer: The coherent-state transformation in quantum electrodynamics coupled cluster theory https://arxiv.org/abs/2602.18391 https://arxiv.org/pdf/2602.18391 https://arxiv.org/html/2602.18391

Jan Pav\v{s}ek, Alexander Mitsos, Elvis J. Sim, Jan G. Rittig: Clapeyron Neural Networks for Single-Species Vapor-Liquid Equilibria https://arxiv.org/abs/2602.18313 https://arxiv.org/pdf/2602.18313 https://arxiv.org/html/2602.18313