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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 19h

Szab\'o, van Veerdeghem, Loreau, M\"uller, Harvey: Smite: A quasiclassical trajectory (QCT) program for bimolecular collisions and unimolecular dynamics on ab-initio, and machine-learned pote... arxiv.org/abs/2609.40135 arxiv.org/pdf/2609.40135 arxiv.org/html/2609.40135

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 19h

Yaolong Zhang, Bin Jiang, Hua Guo: Smart Machine Learning for Solving the Full Electron-Nuclear Schr\"odinger Equation with a Quantum-Chemically Inspired Wavefunction Ansatz arxiv.org/abs/2609.40112 arxiv.org/pdf/2609.40112 arxiv.org/html/2609.40112

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 19h

Peiyu Zhang, Liang Yuan, Rong Huang, Yu Ye, Xiang Wu, Junfeng Zhang: Elasticity of polycrystalline davemaoite constrains its grain size in the lower mantle arxiv.org/abs/2609.39423 arxiv.org/pdf/2609.39423 arxiv.org/html/2609.39423

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 19h

Xianrui Yin, Fereshteh Ghasempour, Christian B. Mendl: Computing electron overlap integrals for Gausslet orbitals on cubic lattices arxiv.org/abs/2609.39176 arxiv.org/pdf/2609.39176 arxiv.org/html/2609.39176

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 19h

Ruili Li, Rui Qi, Qingqing Mao, Ritankar Das, Beien Zhu, Yi Gao: Autocata: Reaction-network-guided autonomous catalyst screening via capability-centric AI arxiv.org/abs/2609.39060 arxiv.org/pdf/2609.39060 arxiv.org/html/2609.39060

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 19h

Yuansheng Zhao, Tamio Yamazaki, Ryohei Hosoya, Yu-ichiro Matsushita, Shinji Tsuneyuki: An atom-based machine-learned dipole-moment model and application to conjugated systems arxiv.org/abs/2609.39002 arxiv.org/pdf/2609.39002 arxiv.org/html/2609.39002

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 19h

Braden M. Weight, Aaron Forde, Sergei Tretiak: A Visual Understanding of Circular Dichroism Spectroscopy: The Case of Interacting Chromophores arxiv.org/abs/2609.38750 arxiv.org/pdf/2609.38750 arxiv.org/html/2609.38750

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 19h

Minwoo Kim, Hido Woo, Taeyong Park, Ji Woong Yu, Won Bo Lee: Nuclear quantum effects enhance diffusion in supercooled ammonia through accelerated pyramidal inversion arxiv.org/abs/2609.38688 arxiv.org/pdf/2609.38688 arxiv.org/html/2609.38688

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 19h

Orlando A. Mendible-Barreto, Yamil J. Col\'on: A Machine-Learned Interatomic Potential Free-Energy Surface for the First Step of MIL-101(Cr) Secondary Building Unit Formation arxiv.org/abs/2609.38518 arxiv.org/pdf/2609.38518 arxiv.org/html/2609.38518

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 19h

[2026-10-01 Thu (UTC), 10 new articles found for physicschem-ph Chemical Physics]

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 30/09/2026

A. G. L\"ohr, O. Smirnova, M. Mirahmadi: Chiral Temporal Structures in Molecular Rotational Dynamics arxiv.org/abs/2609.37896 arxiv.org/pdf/2609.37896 arxiv.org/html/2609.37896

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 30/09/2026

Mary J. Richardson, Gabrielle B. Tucker, Kurt R. Brorsen: An F12 Correction for Multicomponent MP2 arxiv.org/abs/2609.37892 arxiv.org/pdf/2609.37892 arxiv.org/html/2609.37892

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 30/09/2026

Lizhong Fu, Jianan Wei, Wenguan Wang, Honghui Shang: Foundation Neural-Network Quantum States for Molecular Potential Energy Surfaces in Second Quantization arxiv.org/abs/2609.37733 arxiv.org/pdf/2609.37733 arxiv.org/html/2609.37733

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 30/09/2026

Bhattacharjee, Mohanta, Jana, Samal: What Does a Semilocal Machine-Learning Correction Actually Learn? Size-Dependent Errors across Four Parent Functionals arxiv.org/abs/2609.37571 arxiv.org/pdf/2609.37571 arxiv.org/html/2609.37571

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 30/09/2026

Duplaix-Rata, Sergentu, Le Guennic, Maurice: The NewMag crystal-field code for f-element systems: Implementation for extended active spaces, second-order correlated energies, and generalisati... arxiv.org/abs/2609.37541 arxiv.org/pdf/2609.37541 arxiv.org/html/2609.37541

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 30/09/2026

Srivastav, Eng-Johnsson, Feifel, Domaracka, Rousseau, Piekarski, Maclot: Ionization-Driven Dehydrogenation and Molecular Growth in Gas-Phase Adamantane Clusters arxiv.org/abs/2609.37385 arxiv.org/pdf/2609.37385 arxiv.org/html/2609.37385

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 30/09/2026

Chirchir, Singh, Lukashevich, Sawicki, Jezierska, Jana, \'Smiga: Adaptive Expansions of the Optimized Effective Potential in Physically Motivated Response Spaces arxiv.org/abs/2609.37166 arxiv.org/pdf/2609.37166 arxiv.org/html/2609.37166

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 30/09/2026

Jan Pav\v{s}ek, Jan G. Rittig, Alexander Mitsos: A systematic comparison of hard- and soft-constrained physics-informed molecular machine learning with the Clapeyron equation arxiv.org/abs/2609.36947 arxiv.org/pdf/2609.36947 arxiv.org/html/2609.36947

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 30/09/2026

Xiaoyu Zhang, Weizhong Fu, Yixiao Chen: Electronic excitation spectra and recovery of excited states with neural network wave functions arxiv.org/abs/2609.36699 arxiv.org/pdf/2609.36699 arxiv.org/html/2609.36699

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 30/09/2026

Hongkun Zeng, Peiyu Zhang, Liang Yuan, Youjun Zhang, Xiang Wu, Junfeng Zhang: Anomalous pressure-dependent viscosity of basaltic melts and its role in asthenosphere melt accumulation arxiv.org/abs/2609.36623 arxiv.org/pdf/2609.36623 arxiv.org/html/2609.36623

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 30/09/2026

Hall, NewRingeisen, Bhagde, Chan, Niyogi, Iwai, Fleming: Minor Structural Differences Tune Functional Specialization of Antenna Subunits in the PSII Energy Transfer Network arxiv.org/abs/2609.36244 arxiv.org/pdf/2609.36244 arxiv.org/html/2609.36244

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 30/09/2026

Jan Obermeier, Kasra Asnaashari, Jeremy O. Richardson: A partially linearized mapping approach to surface hopping (MASH-PLDM) for nonadiabatic dynamics and nonlinear spectroscopy arxiv.org/abs/2609.36197 arxiv.org/pdf/2609.36197 arxiv.org/html/2609.36197

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 30/09/2026

[2026-09-30 Wed (UTC), 12 new articles found for physicschem-ph Chemical Physics]

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 29/09/2026

Wen Chen, et al.: Experimental and numerical study of shock wave propagation in water generated by pulsed arc electrohydraulic discharges arxiv.org/abs/2609.35305 arxiv.org/pdf/2609.35305 arxiv.org/html/2609.35305

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 29/09/2026

Yassir El Moutaoukal, Rosario R. Riso, Henrik Koch: Non-equilibrium cavity pumping of electronic molecular polaritons arxiv.org/abs/2609.35116 arxiv.org/pdf/2609.35116 arxiv.org/html/2609.35116

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 29/09/2026

Samir Darouich, Juliane Geisler, Jacob W. Toney, Tanja Bien, Johannes K\"astner, Heather J. Kulik, Mathias Niepert: Curvature-Aware Flow Matching for Molecular Structure Generation arxiv.org/abs/2609.34592 arxiv.org/pdf/2609.34592 arxiv.org/html/2609.34592

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 29/09/2026

Arghadwip Paul, Bikash Kanungo, Sambit Das, Vikram Gavini: Machine-learned Laplacian-level density functional from exact exchange-correlation potentials and energies arxiv.org/abs/2609.34194 arxiv.org/pdf/2609.34194 arxiv.org/html/2609.34194

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 29/09/2026

Paul M. Zimmerman, Joshua Kammeraad, Duy-Khoi Dang, Harish S. Bhat: Basis Functions for Time-Dependent Kohn-Sham Inversion arxiv.org/abs/2609.34164 arxiv.org/pdf/2609.34164 arxiv.org/html/2609.34164

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 29/09/2026

Saurabh Shivpuje, Vinit Singh, Manas Sajjan, Sabre Kais: Accelerating Quantum Simulations of Materials Through Parameter and Ansatz Transfer Strategies arxiv.org/abs/2609.33617 arxiv.org/pdf/2609.33617 arxiv.org/html/2609.33617

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 29/09/2026

Avijit Shee, Fabian M. Faulstich, K. Birgitta Whaley, Lin Lin, Martin Head-Gordon: Reduced scaling implementation of the coupled cluster-based static embedding method, MPCC with density fitting arxiv.org/abs/2609.32884 arxiv.org/pdf/2609.32884 arxiv.org/html/2609.32884

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 29/09/2026

Junyi Gong, Zijie Qiu, Ben Zhong Tang: The Same and Not the Same: A Machine-Checked Genealogy of Photochemical Theory arxiv.org/abs/2609.32251 arxiv.org/pdf/2609.32251 arxiv.org/html/2609.32251

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 29/09/2026

Yunyang Li, Zechang Sun, Kuang Yu, Wen Yan, Mark Gerstein, Hung Q. Pham: Reinforcement learning amortizes transition-state physics into one-step flow models arxiv.org/abs/2609.32073 arxiv.org/pdf/2609.32073 arxiv.org/html/2609.32073

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 29/09/2026

Sahrmann, Lubbers, Nebgen, Shinkle, Tretiak, Barros, Hamilton: Bridging Molecular Scales with Implicit Score Matching for Bottom-Up Coarse Graining arxiv.org/abs/2609.32040 arxiv.org/pdf/2609.32040 arxiv.org/html/2609.32040

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 29/09/2026

Briony Downes-Ward, et al.: Heteroatom Position Controls Ultrafast Photodynamics of Oxazole and Isoxazole arxiv.org/abs/2609.31875 arxiv.org/pdf/2609.31875 arxiv.org/html/2609.31875

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 29/09/2026

Shukai Wu, Shuo Niu, Zhaoming Xu, Yan Luo, Wentao Lin: ElectrolyteMD-Bench: How Well Do AI Agents Conduct Molecular Dynamics Studies across Electrolyte Solvation Regimes? arxiv.org/abs/2609.31743 arxiv.org/pdf/2609.31743 arxiv.org/html/2609.31743

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 29/09/2026

Mohammad R. Razavi, \"Omer L. G\"ulder: Pressure and temperature dependence of methane pyrolysis and hydrogen production in a micro flow reactor arxiv.org/abs/2609.31741 arxiv.org/pdf/2609.31741 arxiv.org/html/2609.31741

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 29/09/2026

Medha Rakshit, Alok Shukla: Correlation-Driven Singlet--Triplet Inversion and Optical Spectra of N-Substituted Phenalenyls: Insights from PPP-FCI and TDDFT arxiv.org/abs/2609.31738 arxiv.org/pdf/2609.31738 arxiv.org/html/2609.31738

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 29/09/2026

[2026-09-29 Tue (UTC), 16 new articles found for physicschem-ph Chemical Physics]

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 28/09/2026

H. Francisco, Javier Carmona-Esp\'indola, A. C. Cancio, Jos\'e Luis G\'azquez, S. B. Trickey: HOMO-LUMO Intervals from Modern Density Functionals as Fundamental Gap Estimators arxiv.org/abs/2609.31497 arxiv.org/pdf/2609.31497 arxiv.org/html/2609.31497

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 28/09/2026

Andr\'es Guzm\'an-Cordero, Cindy Zhang, Majdi Hassan, Marta Skreta, Kirill Neklyudov, Matija Medvidovi\'c: Scaling Density Functional Theory with Gaussian Splatting arxiv.org/abs/2609.31483 arxiv.org/pdf/2609.31483 arxiv.org/html/2609.31483

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 28/09/2026

Curlee, Pei, Wu, Duston, Martinez, Shao, Subotnik: Communication: Becke Weights as a Partitioning Scheme for Phase Space Electronic Structure Theory arxiv.org/abs/2609.31471 arxiv.org/pdf/2609.31471 arxiv.org/html/2609.31471

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 28/09/2026

Katharine Fisher, Michael Herbst, James Kermode, Youssef Marzouk: Multivariate conformal uncertainty propagation in multitask atomistic simulation: Successes and pitfalls arxiv.org/abs/2609.31384 arxiv.org/pdf/2609.31384 arxiv.org/html/2609.31384

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 28/09/2026

Yihui Yan, Jozef Lengyel, Frederic Rosu, Valerie Gabelica: Multiphysics Simulation Framework for Continuous Ion Transport and Energetics in Atmospheric Pressure Interfaces arxiv.org/abs/2609.31258 arxiv.org/pdf/2609.31258 arxiv.org/html/2609.31258

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 28/09/2026

S. L. Rudge, R. J. Preston, D. S. Kosov, M. Thoss: A General Non-Markovian Electronic Friction and Langevin Dynamics Framework for Nonequilibrium Systems arxiv.org/abs/2609.31254 arxiv.org/pdf/2609.31254 arxiv.org/html/2609.31254

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 28/09/2026

Geet Gupta: Active-Space Quantum Simulation of N$_2$ Hydrogenation at a Ru Single-Atom Site on Ru(0001) arxiv.org/abs/2609.30958 arxiv.org/pdf/2609.30958 arxiv.org/html/2609.30958

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 28/09/2026

Abhirami Vijayakumar, Raidel Martin Barrios, Meenu Upadhyay, JingChun Wang, Andre Staudte, Albert Stolow, Markus Meuwly: Observing Phase Space Evolution During Unimolecular Decay arxiv.org/abs/2609.30869 arxiv.org/pdf/2609.30869 arxiv.org/html/2609.30869

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 28/09/2026

Chiang, Majumder, Stahl, Chen, Sokolov: Efficient Spin-Orbit Coupling in Algebraic Diagrammatic Construction Theory: A State-Interaction Approach arxiv.org/abs/2609.30772 arxiv.org/pdf/2609.30772 arxiv.org/html/2609.30772

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