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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 23h

Tsypin, Deshchenya, Khrabrov, Potapov, Radchenko, Kadurin, Medvedev: Optimizing the Optimizer: Language Models Discover Faster Molecular Relaxation arxiv.org/abs/2610.06577 arxiv.org/pdf/2610.06577 arxiv.org/html/2610.06577

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 23h

Jacopo Masotti, Quentin Pitteloud, Luca Frediani: Spinorial Weyl Operator Reduction of Dirac (SWORD): Exact Relativistic Quantum Chemistry with Half the Spinor arxiv.org/abs/2610.06392 arxiv.org/pdf/2610.06392 arxiv.org/html/2610.06392

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 23h

Kemal Oenen, Subhasish Das, Guntram Rauhut: Basis pruning in rovibrational configuration interaction (RVCI) calculations arxiv.org/abs/2610.05513 arxiv.org/pdf/2610.05513 arxiv.org/html/2610.05513

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 23h

Giovanna Bruno, Enrico Busani, Lorenzo Gialli, Rosario Roberto Riso, Enrico Ronca: Beyond ideal cavities: quantifying the impact of cavity dissipation on light-matter strong coupling arxiv.org/abs/2610.04534 arxiv.org/pdf/2610.04534 arxiv.org/html/2610.04534

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 23h

Xinchen He, Wenjie Dou: From Ground State to Electronic and Vibronic Spectra via Memory Kernel Coupling Theory and Neural Quantum States arxiv.org/abs/2610.04315 arxiv.org/pdf/2610.04315 arxiv.org/html/2610.04315

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 23h

Atul C. Thakur, Harender S. Dhattarwal, Richard C. Remsing: Dielectric Response of Short and Long Range Models of Nonuniform Liquids and Implications for Machine Learned Interatomic Potentials arxiv.org/abs/2610.04224 arxiv.org/pdf/2610.04224 arxiv.org/html/2610.04224

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 23h

Crawford, Peyton, Wang, Krishnan, Shumberger, Madriaga, Atta-Kumi, De Clercq, Prabhu: PyCC: A Reference Quantum Chemistry Python Package for Education, Validation, and Rapid Prototyping arxiv.org/abs/2610.04107 arxiv.org/pdf/2610.04107 arxiv.org/html/2610.04107

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 23h

Samira Hossain, Zhanzhao Li, Kai Gong: Reaction mechanisms of sodium carbonate activation in ultra-high-volume slag-cement blends arxiv.org/abs/2610.03748 arxiv.org/pdf/2610.03748 arxiv.org/html/2610.03748

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 23h

[2026-10-06 Tue (UTC), 8 new articles found for physicschem-ph Chemical Physics]

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 05/10/2026

Takashi Tsuchimochi: CIS(2): a state-specific, size-intensive perturbative correction to configuration interaction singles arxiv.org/abs/2610.03583 arxiv.org/pdf/2610.03583 arxiv.org/html/2610.03583

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 05/10/2026

Imaad M. Ansari, George Trenins, Jeremy O. Richardson: Uniform instanton theory for bridge-mediated nonadiabatic tunneling arxiv.org/abs/2610.03462 arxiv.org/pdf/2610.03462 arxiv.org/html/2610.03462

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 05/10/2026

Siddharth Dhanpal, Peter Elliott, Paolo Emilio Trevisanutto, Alin M. Elena, Gilberto Teobaldi: Electronic Density versus Geometry for Machine-Learned Molecular Absorption Spectra arxiv.org/abs/2610.03444 arxiv.org/pdf/2610.03444 arxiv.org/html/2610.03444

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 05/10/2026

Mauricio Rodr{\'i}guez-Mayorga, Johannes T\"olle, Pierre-Fran\c{c}ois Loos: Bogoliubov self-consistent $GW$ and second-order Green's function methods for attractive fermionic interactions arxiv.org/abs/2610.03357 arxiv.org/pdf/2610.03357 arxiv.org/html/2610.03357

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 05/10/2026

Changlin Liu, Tianyu Yi, Chengchun Liu, Boxuan Zhao, Fanyang Mo: Explainable Molecular Structure Inference from GC--MS with Diffusion Models and LLM Reranking arxiv.org/abs/2610.03066 arxiv.org/pdf/2610.03066 arxiv.org/html/2610.03066

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 05/10/2026

Predrag S Krstic, Meral Sharkass, Swarit Dwivedi, Dalia Sayed Ahmed, Yun Kyung Shin, Adri CT van Duin: Preparation sequence controls oxygen partitioning between boron and lithium on tungsten arxiv.org/abs/2610.02905 arxiv.org/pdf/2610.02905 arxiv.org/html/2610.02905

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 05/10/2026

Chenxing Liang, Chengdong Wang, Yuchao Lin, Xiaofeng Qian, Shuiwang Ji: Equivariant Flow Matching for Electron Density Prediction arxiv.org/abs/2610.02651 arxiv.org/pdf/2610.02651 arxiv.org/html/2610.02651

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 05/10/2026

Juncheng Harry Zhang, Ruiyan Wang, Andreas Erbs Hillers-Bendtsen, Todd J. Mart\'inez: libterachem.py: Modular development of electronic structure methods with graphical processing units arxiv.org/abs/2610.02540 arxiv.org/pdf/2610.02540 arxiv.org/html/2610.02540

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 05/10/2026

Ge, Wang, Gao, Song, Sun, Zhu, Yang, Wang, Ma, Wu, Li, He: RxnOptBench: Benchmarking LLMs for Reaction-Condition Optimization in Organic Methodology arxiv.org/abs/2610.02242 arxiv.org/pdf/2610.02242 arxiv.org/html/2610.02242

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 05/10/2026

[2026-10-05 Mon (UTC), 9 new articles found for physicschem-ph Chemical Physics]

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 02/10/2026

Timothy N. Georges, Darren J. Valentine, William Barford: Nonadiabatic Quantum Dynamics of Hexatriene via the Extended Hubbard-Peierls Model and Time-Dependent DMRG arxiv.org/abs/2610.01771 arxiv.org/pdf/2610.01771 arxiv.org/html/2610.01771

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 02/10/2026

Bin Wang, Paul Geerlings, Paul W. Ayers, Frank De Proft: PyCDFT: A Python-scriptable library for analytical evaluation of orbital conceptual density (matrix) functional theory arxiv.org/abs/2610.01727 arxiv.org/pdf/2610.01727 arxiv.org/html/2610.01727

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 02/10/2026

Meng-Yi Yu, Ya-Nan Lv, Cun-Feng Cheng, Shui-Ming Hu: State-selective molecular orientation by vibrational Autler-Townes adiabatic passage arxiv.org/abs/2610.01715 arxiv.org/pdf/2610.01715 arxiv.org/html/2610.01715

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 02/10/2026

Keegan Paice, John M. Herbert: Relativistic Hirshfeld atoms in a molecule: An information-theoretic view, with application to Drude oscillator dispersion models arxiv.org/abs/2610.01624 arxiv.org/pdf/2610.01624 arxiv.org/html/2610.01624

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 02/10/2026

Markel Ylla, Jesus M. Ugalde, Eduard Matito, Eloy Ramos-Cordoba: Numerical integration of intracule pair densities with optimized multicenter grids arxiv.org/abs/2610.01598 arxiv.org/pdf/2610.01598 arxiv.org/html/2610.01598

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 02/10/2026

Xiaojun Wang, et al.: Deciphering the internal conversion and triplet formation in thymine via time-resolved multi-center X-ray photoelectron spectroscopy arxiv.org/abs/2610.01419 arxiv.org/pdf/2610.01419 arxiv.org/html/2610.01419

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 02/10/2026

Weilong Chen, Nuno Costa, Julija Zavadlav: SupraTITO: Transferable Generative Molecular Dynamics for Supramolecular Systems arxiv.org/abs/2610.01381 arxiv.org/pdf/2610.01381 arxiv.org/html/2610.01381

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 02/10/2026

YingXing Cheng: Toward Long-Range Correlation Energies from Charge Fluctuations: Incorporating Exact Exchange into ACKS2$\omega$ arxiv.org/abs/2610.01145 arxiv.org/pdf/2610.01145 arxiv.org/html/2610.01145

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 02/10/2026

Eric Liu, et al.: Electronic Symmetry and Femtosecond Coherence Dynamics of Renner-Teller-Mixed Neutral Vibronic States in Carbon Dioxide arxiv.org/abs/2610.00565 arxiv.org/pdf/2610.00565 arxiv.org/html/2610.00565

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 02/10/2026

Jeffrey Keyes, Carlos Jimenez-Hoyos: Utilizing a Perturbative Inverse of the Hamiltonian to Improve Lanczos Diagonalization arxiv.org/abs/2610.00128 arxiv.org/pdf/2610.00128 arxiv.org/html/2610.00128

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 02/10/2026

Jeffrey Keyes, Carlos Jimenez-Hoyos: Strictly Localized Molecular Orbitals: Non-Orthogonal Local Orbitals Built with Chemical Intuition arxiv.org/abs/2610.00123 arxiv.org/pdf/2610.00123 arxiv.org/html/2610.00123

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 02/10/2026

[2026-10-02 Fri (UTC), 11 new articles found for physicschem-ph Chemical Physics]

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arXiv physics.chem-ph Chemical Physics @physicschemph-bot.bsky.social · 01/10/2026

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 · 01/10/2026

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 · 01/10/2026

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 · 01/10/2026

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 · 01/10/2026

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 · 01/10/2026

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 · 01/10/2026

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 · 01/10/2026

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 · 01/10/2026

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 · 01/10/2026

[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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