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Total of 99 entries : 1-50 51-99
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Fri, 16 Oct 2026 (showing 16 of 16 entries )

[1] arXiv:2610.22284 [pdf, html, other]
Title: Adding Temperature to the Adiabatic Connection: Hybrid Functionals for Static and Dynamic Correlation
Florian Matz, Paul G. Graf, Markus Penz, Christian Schilling
Subjects: Chemical Physics (physics.chem-ph); Quantum Physics (quant-ph)
[2] arXiv:2610.22283 [pdf, html, other]
Title: Learning the information contained in the microstructure of data distributions
Lucrezia L. Baldo, Chiara Lionello, Edward D. Donkor, Matteo Becchi, Giovanni M. Pavan
Subjects: Chemical Physics (physics.chem-ph); Data Analysis, Statistics and Probability (physics.data-an)
[3] arXiv:2610.22147 [pdf, html, other]
Title: Simulated Solvation Dynamics of a Photoexcited Organic Molecule and the Associated Time-Resolved X-ray Scattering Signal
Simon Petry, Magnús Kristinsson, Asmus O. Dohn, Klaus B. Møller, Elli Selenius, Gianluca Levi
Subjects: Chemical Physics (physics.chem-ph)
[4] arXiv:2610.22129 [pdf, html, other]
Title: Rovibrational cross sections for the CO$_2$ $00^00$, $01^10$, $02^20$ and Fermi resonance states $10^00(1)$ and $10^00(2)$ in collisions with He atoms
Jelena Bošković, Taha Selim, Ad van der Avoird, Floris F. S. van der Tak, Gerrit C. Groenenboom
Comments: 16 pages, 7 figures, 2 tables. Accepted for publication
Subjects: Chemical Physics (physics.chem-ph)
[5] arXiv:2610.22024 [pdf, html, other]
Title: Vertical ionization energies from inverse generalized Kohn-Sham calculations at fixed electron density
Vishal Subramanian, Bikash Kanungo, John P. Perdew, Vikram Gavini, Gabor I. Csonka
Subjects: Chemical Physics (physics.chem-ph)
[6] arXiv:2610.21771 [pdf, html, other]
Title: Hierarchical universal open structure dataset for atomistic modeling
Sofiia Chorna, Cesare Malosso, Jonathan Schmidt, Michele Ceriotti
Subjects: Chemical Physics (physics.chem-ph)
[7] arXiv:2610.21707 [pdf, html, other]
Title: Correlation between normal character and Raman intensities of isotopologues of carbon dioxide
Eduardo Suárez, Christian Ostertag-Henning, Miguel Carvajal, Renato Lemus
Subjects: Chemical Physics (physics.chem-ph); Quantum Physics (quant-ph)
[8] arXiv:2610.21700 [pdf, html, other]
Title: From Algebraic Completeness to Orbit Separation: Recursive Separating Invariants for Global Neural Network Potential Energy Surfaces
Yiping Hao, Jing Lou, Bina Fu, Dong H. Zhang
Comments: 30 pages, plus 37 pages of Supporting Information appended
Subjects: Chemical Physics (physics.chem-ph)
[9] arXiv:2610.21259 [pdf, html, other]
Title: Energy Flow Shapes the Decomposition Dynamics of a Reactive Atmospheric Intermediate
Mitradip Das, Cangtao Yin, M. Meuwly
Subjects: Chemical Physics (physics.chem-ph); Atmospheric and Oceanic Physics (physics.ao-ph)
[10] arXiv:2610.21120 [pdf, html, other]
Title: Constrained Nuclear-Electronic Orbital Time-Dependent Density Functional Theory for Excited-State Dynamics with Nuclear Quantum Effects
Yiwen Wang, Zehua Chen, Xi Xu, Yang Yang
Subjects: Chemical Physics (physics.chem-ph)
[11] arXiv:2610.21075 [pdf, html, other]
Title: Data-Driven Optimization of Seminumerical Exchange for SIMD CPUs
Jesse DiCenso, Henryk Laqua, Martin Head-Gordon
Comments: 17 pages, 14 figures
Subjects: Chemical Physics (physics.chem-ph); Quantum Physics (quant-ph)
[12] arXiv:2610.20912 [pdf, html, other]
Title: Vibrational Dressing of Collective Molecular Polaritons: A Scalable Green's-Function Theory
Wenxiang Ying, Michael Galperin, Abraham Nitzan
Comments: 8 pages, 4 figures
Subjects: Chemical Physics (physics.chem-ph)
[13] arXiv:2610.22134 (cross-list from cond-mat.str-el) [pdf, html, other]
Title: Putting a Temperature on Electron Correlation
Paul G. Graf, Florian Matz, Markus Penz, Christian Schilling
Subjects: Strongly Correlated Electrons (cond-mat.str-el); Chemical Physics (physics.chem-ph); Quantum Physics (quant-ph)
[14] arXiv:2610.20882 (cross-list from quant-ph) [pdf, html, other]
Title: A tutorial on quantum scattering theory and coupled-channel calculations of bimolecular collisions
Karl P. Horn, Christiane P. Koch
Subjects: Quantum Physics (quant-ph); Atomic Physics (physics.atom-ph); Chemical Physics (physics.chem-ph)
[15] arXiv:2610.20812 (cross-list from cond-mat.soft) [pdf, other]
Title: Modeling Transport and Mechanics in Anion Exchange Membranes to Optimize Continuous CO2 Separations
Samaneh Bayati, Jennifer Wade, Sara Sarbaz, Heidi Feigenbaum, Horacio Lopez-Marques, Winston Wang
Comments: 34 pages, 10 figures
Subjects: Soft Condensed Matter (cond-mat.soft); Chemical Physics (physics.chem-ph)
[16] arXiv:2610.20737 (cross-list from quant-ph) [pdf, html, other]
Title: A constructive solution to the $n$-representability problem
Nicholas C. Rubin, A. Eugene DePrince III
Subjects: Quantum Physics (quant-ph); Chemical Physics (physics.chem-ph)

Thu, 15 Oct 2026 (showing 11 of 11 entries )

[17] arXiv:2610.20488 [pdf, html, other]
Title: Cartesian and Curvilinear Anharmonic Frequencies and Intensities: Perturb-then-Diagonalize Polyad Transport and Adiabatic Discrete-Variable Representation
Vincenzo Barone
Comments: 36 pages, 8 figures, 18 tables
Subjects: Chemical Physics (physics.chem-ph)
[18] arXiv:2610.19967 [pdf, html, other]
Title: High-Harmonic Generation Probes Quantum Nuclear Fluctuations in Liquid Water
George Trenins, Nicolas Tancogne-Dejean, Angana Mondal, Angel Rubio, Hans Jakob Wörner, Aaron Kelly, Ofer Neufeld, Mariana Rossi
Subjects: Chemical Physics (physics.chem-ph); Materials Science (cond-mat.mtrl-sci)
[19] arXiv:2610.19805 [pdf, other]
Title: Density and excess molar enthalpy of 2-butanol + glyme liquid mixtures. Application of the DISQUAC, UNIFAC (Dortmund) and ERAS models to 2-alkanol + linear ether systems
Fatemeh Pazoki, João Victor Alves-Laurentino, Susana Villa, Daniel Lozano-Martín, Fernando Hevia, Luis Felipe Sanz, Juan Antonio González
Journal-ref: Thermochim. Acta 765 (2026) 180509
Subjects: Chemical Physics (physics.chem-ph)
[20] arXiv:2610.19346 [pdf, html, other]
Title: Combined Absorption and Emission Study of Air Species in NASA EAST
Jesse W. Streicher, Efaine Chang, Dylan L. Drescher, Christopher L. Strand, Ronald K. Hanson, Andrea Fagnani, Augustin C. Tibere-Inglesse, Brett A. Cruden
Comments: 39 pages, 15 figure, 5 tables
Subjects: Chemical Physics (physics.chem-ph)
[21] arXiv:2610.19209 [pdf, html, other]
Title: Dual-Resonator Organic Microcavities for Triplet-Triplet Annihilation Upconversion
Robert H. Gordon, Rachel C. Kilbride, Michael Hutton, Jenny Clark, Robert D. J. Oliver
Comments: Main text: 4 figures. Supplementary information (SI): 7 figures
Subjects: Chemical Physics (physics.chem-ph); Optics (physics.optics)
[22] arXiv:2610.19031 [pdf, html, other]
Title: A basis-set-free reference for the exact exchange-energy density and functional development
Alastair J. A. Price
Comments: 36 pages, 3 figures in main text
Subjects: Chemical Physics (physics.chem-ph)
[23] arXiv:2610.18924 [pdf, html, other]
Title: TorchSpin: Differentiable Electron Paramagnetic Resonance Simulation in PyTorch
Alec H. Follmer
Comments: GitHub Repo: this https URL
Subjects: Chemical Physics (physics.chem-ph); Machine Learning (cs.LG)
[24] arXiv:2610.20130 (cross-list from physics.optics) [pdf, html, other]
Title: Near-field contributions to cavity-mediated radiative heat transfer
Antonio Mastropasqua, Martin Eckstein, Daniele Fausti, Francesca Fassioli
Subjects: Optics (physics.optics); Strongly Correlated Electrons (cond-mat.str-el); Chemical Physics (physics.chem-ph)
[25] arXiv:2610.19404 (cross-list from cond-mat.mtrl-sci) [pdf, html, other]
Title: ActMOF: Mapping Reticular Synthesis through Active Learning
Hongrui Sheng, Shutian Liang, Reid A. Coyle, Shyam Chand Pal, Peter Walther, Bin Feng, Xinyu Ding, Zhiling Zheng
Comments: Main text and Supporting Information in one file. Data and code: this https URL
Subjects: Materials Science (cond-mat.mtrl-sci); Machine Learning (cs.LG); Chemical Physics (physics.chem-ph)
[26] arXiv:2610.19123 (cross-list from cs.LG) [pdf, html, other]
Title: PairIT: Autoregressive Transformers for Low-Data Molecule Optimization
Hannah Lawrence, Bodhi P. Vani, Ji Won Park, Natasa Tagasovska, Samuel Don Stanton, Andrew Martin Watkins, Michael Maser, Ewa M. Nowara
Subjects: Machine Learning (cs.LG); Artificial Intelligence (cs.AI); Chemical Physics (physics.chem-ph)
[27] arXiv:2610.19109 (cross-list from quant-ph) [pdf, html, other]
Title: Post-Optimization Subspace Corrections to Quantum Ansätze
Prince Frederick Kwao, Bharath Sambasivam, Jason Saroni, Srivathsan Poyyapakkam Sundar, Edwin Barnes, Ayush Asthana
Comments: 14 pages, 5 figures
Subjects: Quantum Physics (quant-ph); Chemical Physics (physics.chem-ph)

Wed, 14 Oct 2026 (showing first 23 of 40 entries )

[28] arXiv:2610.18791 [pdf, other]
Title: Embossing of Tapered, Isometric Micro-Interdigitated Flow Fields for Enhanced Desalination by Faradaic Deionization
Md Habibur Rahman, Sadia Afrin, Kyle C. Smith
Comments: 79 pages, 20 figures
Subjects: Chemical Physics (physics.chem-ph); Fluid Dynamics (physics.flu-dyn)
[29] arXiv:2610.18743 [pdf, html, other]
Title: Ensuring Complete Consistency between Hops and Wavefunction Propagation in Fewest-Switches Surface Hopping
Jonathan R. Mannouch
Comments: 13 pages, 8 figures
Subjects: Chemical Physics (physics.chem-ph)
[30] arXiv:2610.18278 [pdf, html, other]
Title: Extrapolating Collisional Rate Coefficients for Molecules of Astrophysical Interest Using Neural Networks
Yigit Ergen, Jérôme Loreau
Subjects: Chemical Physics (physics.chem-ph); Astrophysics of Galaxies (astro-ph.GA)
[31] arXiv:2610.18251 [pdf, other]
Title: Photoinduced Modulation of Rectification and Charge Transport in Diarylethene-Viologen Molecular Junction
Sofyan Tahri, Samuel Decorps, Stephane Lenfant, Denis Frath, Imen Hnid
Subjects: Chemical Physics (physics.chem-ph)
[32] arXiv:2610.18100 [pdf, html, other]
Title: QUPEX: A Streamlit-Based Framework for Visualizing Quantum-Mechanical Property Spaces of Organic Molecules
Mirtha Pillaca Quispe, Alejandra Hinostroza Caldas, Leonardo Medrano Sandonas
Comments: 6 pages, 4 figures, 1 table. Submitted to IEEE LANANO 2026. This work has been submitted to the IEEE for possible publication. Copyright may be transferred without notice, after which this version may no longer be accessible
Subjects: Chemical Physics (physics.chem-ph)
[33] arXiv:2610.18027 [pdf, html, other]
Title: Can Machine Learning Potentials Be More Accurate Than the Methods They Are Trained On?
Pavlo O. Dral, Yi-Fan Hou, Yuxinxin Chen, Hassan Nawaz, Mateusz Witkowski, Szymon Śmiga, Ireneusz Grabowski
Subjects: Chemical Physics (physics.chem-ph); Artificial Intelligence (cs.AI); Machine Learning (cs.LG); Computational Physics (physics.comp-ph)
[34] arXiv:2610.18020 [pdf, html, other]
Title: Development of a Minimal Auxiliary Basis for the Particle--Particle Random Phase Approximation (ppRPA): Accelerating Excited-State Calculations in Diradical Nanoparticles and Periodic Systems
Yuchen Wang, Zhenyu Li
Subjects: Chemical Physics (physics.chem-ph)
[35] arXiv:2610.17975 [pdf, html, other]
Title: All-electron machine-learned orbital-free density functional for periodic CHNO systems
Marc K. Ickler, Andreas Hermann, Fred A. Hamprecht
Comments: 37 pages, 7 figures, 3 tables (including Supplementary Information). Supplementary Data 1 will be available with the journal version
Subjects: Chemical Physics (physics.chem-ph); Materials Science (cond-mat.mtrl-sci); Machine Learning (cs.LG); Computational Physics (physics.comp-ph)
[36] arXiv:2610.17297 [pdf, html, other]
Title: Chromatographic Peak Shape beyond the High-Péclet Approximation: Analytic Time-Domain Expression and Derivatives
Hernán R. Sánchez
Subjects: Chemical Physics (physics.chem-ph)
[37] arXiv:2610.17226 [pdf, html, other]
Title: Solvating machine-learning interatomic potentials for solution-phase chemistry
Anton Z. Ni, Joonho Lee
Comments: 19 pages, 7 figures, 11 tables
Subjects: Chemical Physics (physics.chem-ph); Machine Learning (cs.LG)
[38] arXiv:2610.17021 [pdf, html, other]
Title: Solvent Fluctuations Enable Photoionization of Aqueous Nitrite Microdroplets
Brandon J. Wallace, Eric R. Heller, Alex Prophet, Pranav Ballapuram, Ashok Ajoy, David T. Limmer, Kevin R. Wilson
Comments: Comments welcome
Subjects: Chemical Physics (physics.chem-ph); Statistical Mechanics (cond-mat.stat-mech)
[39] arXiv:2610.16864 [pdf, html, other]
Title: Exact Gaussian--Hermite closure of the mapping quantum--classical Liouville equation
Sahand Nikzat Ali Nassimi, Rony Modak Parai
Subjects: Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph); Quantum Physics (quant-ph)
[40] arXiv:2610.16629 [pdf, html, other]
Title: Single-electron Fluorine Bonding. I. The SEFB-15 and CSFB-14 Benchmark Datasets, Reference Binding Energies and Intermolecular Bond Distances: Assessment of M06-2X density functional
Govinda Prasad Khanal, Elangannan Arunan
Comments: 39 pages, main text (10 figures and 14 tables) and 14 pages Supporting Information (3 figures and 15 tables)
Subjects: Chemical Physics (physics.chem-ph)
[41] arXiv:2610.15848 [pdf, html, other]
Title: The RAS-CCSD model, with applications for open-shell molecules
Sarai Dery Folkestad
Subjects: Chemical Physics (physics.chem-ph)
[42] arXiv:2610.15733 [pdf, html, other]
Title: Kernel-Level Constant-Potential Molecular Dynamics in GROMACS
Sheng Bi, Mathieu Salanne, Jun Cheng, Guang Feng
Comments: 24 pages
Subjects: Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph)
[43] arXiv:2610.15591 [pdf, html, other]
Title: Tersoff-NN: Hybrid Machine-Learned Bond-Order Extension of the Tersoff Potential
Yusuke Nishimura, Sho Kubota, Kotaro Takematsu, Kentaro Hirai, Takanobu Watanabe
Comments: 14 pages, 10 figures. Supplementary material is included as an ancillary PDF (21 pages)
Subjects: Chemical Physics (physics.chem-ph); Materials Science (cond-mat.mtrl-sci)
[44] arXiv:2610.14521 [pdf, html, other]
Title: Learning Electron Density with Virtual Atoms for Transferable Atomistic Representations
Yuzhi Liu, Xinzijian Liu, Chengqian Zhang, Anyang Peng, Duo Zhang, Han Wang
Subjects: Chemical Physics (physics.chem-ph)
[45] arXiv:2610.14234 [pdf, html, other]
Title: UGME: A python package for non-Markovian protein folding dynamics
Anthony J. Dominic III, Bertram Cham, Andrés Montoya-Castillo
Comments: 3 pages, 1 figure
Subjects: Chemical Physics (physics.chem-ph)
[46] arXiv:2610.18825 (cross-list from stat.ML) [pdf, html, other]
Title: Joint Neural Posterior Estimation and Model Selection for Chemical Reaction Networks
J. Arturo Esquivel, Jorge A. Campos-Gonzalez-Angulo, Sergio Pablo-García, Alán Aspuru-Guzik, Vianey Leos-Barajas
Comments: 40 pages total (11 pages main text, 29 pages appendix), 18 figures. Code available at: this https URL
Subjects: Machine Learning (stat.ML); Machine Learning (cs.LG); Chemical Physics (physics.chem-ph)
[47] arXiv:2610.18653 (cross-list from cond-mat.stat-mech) [pdf, html, other]
Title: Extending the mean first-passage-time formalism to the reconstruction of high free-energy barriers: A top-start approach
Ying Jiang, Ivan Saika-Voivod
Comments: 19 pages, 6 figures
Subjects: Statistical Mechanics (cond-mat.stat-mech); Disordered Systems and Neural Networks (cond-mat.dis-nn); Soft Condensed Matter (cond-mat.soft); Chemical Physics (physics.chem-ph)
[48] arXiv:2610.18651 (cross-list from cs.LG) [pdf, html, other]
Title: Does Pretraining Teach Chemical Language Models Chemistry?
Leif Sieben, Yoel Zimmermann
Subjects: Machine Learning (cs.LG); Computation and Language (cs.CL); Chemical Physics (physics.chem-ph)
[49] arXiv:2610.18545 (cross-list from cond-mat.mtrl-sci) [pdf, html, other]
Title: A Transferable Machine-Learned Potential Enabling Large-Scale Copper-Carbon Simulations from Equilibrium to Extreme Conditions
Feiyu Zhou, Wei Qiu, Yan Chen, Jiahui Liu, Yilun Liu, Shengying Yue, Penghua Ying
Comments: 19 pages, 10 figures
Subjects: Materials Science (cond-mat.mtrl-sci); Applied Physics (physics.app-ph); Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph)
[50] arXiv:2610.18357 (cross-list from cond-mat.soft) [pdf, html, other]
Title: Ionic gradients shape the spatial organization and dynamics of supramolecular polymers
Claudio Perego, Annalisa Cardellini, Andrea Tagliabue, Giovanni M. Pavan
Comments: 30 pages, 5 Figures + SI: 5 pages, 3 figures
Subjects: Soft Condensed Matter (cond-mat.soft); Chemical Physics (physics.chem-ph)
Total of 99 entries : 1-50 51-99
Showing up to 50 entries per page: fewer | more | all