INDEX
Every paper Pith has read and judged, in one searchable index.
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cond-mat.stat-mech arXiv submitted 2026-08-13One learned functional reproduces 3D liquid structure
Bingqing Cheng · “Equivariant learning of a transferable three-dimensional classical density functional”
2608.13506 -
physics.chem-ph arXiv submitted 2026-08-13Electrostatic embedding halves TYK2 binding free-energy error
Stephen E. Farr +1 · “Evaluating Electrostatic Embedding MLIP/MM for Relative Binding Free Energy Calculations”
2608.13355 -
cond-mat.stat-mech arXiv submitted 2026-08-11Exact entropy formulas for small ideal gases in four ensembles
Yuheng Wu +2 · “Exact Expressions of Entropy for Classical Non-interacting Many-body Systems”
2608.11104 -
physics.chem-ph arXiv submitted 2026-08-11Spin rotatory strength is the equilibrium CISS observable
Rub\'en Dar\io Guerrero · “Spin Rotatory Strength as the Equilibrium Observable for Chiral-Induced Spin Selectivity”
2608.10697 -
physics.chem-ph arXiv submitted 2026-08-11SVD compression brings transcorrelated CCSD(T) to chemical accuracy
Yifan Cheng +5 · “Compression of virtual spaces in transcorrelated methods via singular value decomposition: application to the G2 set”
2608.10658 -
physics.chem-ph arXiv submitted 2026-08-10Proton sharing drives acetylacetone's transient X-ray signal
Bennett W. Clark +3 · “Decoding Transient X-ray Absorption Spectra of Acetylacetone With Multireference Algebraic Diagrammatic Construction Theory”
2608.09747 -
cond-mat.stat-mech arXiv submitted 2026-08-10Charge split flips favored colloidal crystal from CsCl to Th3P4
Michael S. Chen +2 · “Sampling Free Energy Landscapes of Ionic Colloidal Crystal Systems using Machine-Learned Proxy Collective Variables”
2608.09714 -
physics.chem-ph arXiv submitted 2026-08-10SABRE hyperpolarizes unmodified valine 60-fold at room temperature
Oksana A. Bondar +1 · “SABRE Hyperpolarization of Unmodified Amino Acids in Partially Aqueous Media: L-[1-13C]-Valine as a Model System”
2608.10044 -
physics.chem-ph arXiv submitted 2026-08-09Real-time route to dynamical Bethe-Salpeter kernel
Tucker Allen +2 · “Real-Time Approach to the Dynamical Bethe-Salpeter Equation for Finite Systems”
2608.08948 -
cond-mat.mtrl-sci arXiv submitted 2026-08-09Molecular motion reshapes organic solar efficiency forecasts
Steve Cabrel Teguia Kouam +6 · “Temperature-Driven Sequential Modeling for the Prediction of Annual Power Conversion Efficiency Profiles of Organic Photovoltaic Materials: Douala Case Study”
2608.11261 -
physics.chem-ph arXiv submitted 2026-08-09Self-consistent double-hybrid DFT fixes MP2 dissociation failure
Huy Gia Bui +1 · “Self-consistent double-hybrid density functional theory via one-body second-order M{\o}ller-Plesset perturbation theory and projection-based embedding”
2608.08784 -
physics.chem-ph arXiv submitted 2026-08-09Quantum hardware measures molecular forces and vibration frequencies
Renato Olarte Hernandez +5 · “Analytical Nuclear Gradients and Hessians on Quantum Hardware via Orbital-Optimized VQE with Error Mitigation”
2608.08758 -
quant-ph arXiv submitted 2026-08-09Ground-state energy always sits between two molecular surfaces
Stephen Wiggins · “Born-Oppenheimer, Born-Huang, and exact factorization: quantum geometry and error in analytically transparent benchmark models”
2608.08668 -
physics.chem-ph arXiv submitted 2026-08-09Bayesian localization cuts SIMS trace-species error to 1.9 percent
Mengchi Wang +6 · “Bayesian Localization and Uncertainty Quantification of Trace Species in Two-Dimensional SIMS Imaging”
2608.08495 -
physics.chem-ph arXiv submitted 2026-08-09Boltzmann-averaged spin states bring temperature into open-shell DFT
Xiaoyu Zhang · “Finite-Temperature Spin-Adapted ROKS and TDDFT”
2608.08454 -
physics.chem-ph arXiv submitted 2026-08-08Structure factors alone give chemical potentials for neutral mixtures
Roya Savoj +3 · “Chemical potentials from structure factors: I. Neutral multi-component mixtures”
2608.08357 -
physics.chem-ph arXiv submitted 2026-08-08Sum-connectivity Gourava index bests product variant
Nagesh H.M +3 · “A comparative study of sum-connectivity and product-connectivity Gourava indices for benzenoid hydrocarbons”
2608.08099 -
physics.chem-ph arXiv submitted 2026-08-08ORR leftovers cling to Pt nanoparticles for over an hour
Jaehyeon Kim +3 · “Oxygen Reduction Reaction on Platinum Nanocatalysts Produces Long-Lived, Hysteretic Oxygenated Adsorbates”
2608.08050 -
physics.optics arXiv submitted 2026-08-07Motorized iris dials XUV resolution and flux on the fly
Caleb H. DeWitt +3 · “Active Control of Extreme Ultraviolet Photon Flux and Resolution with a Plane Ruled Reflection Grating Spectrometer that Measures Diverging High-Harmonics”
2608.07441 -
physics.chem-ph arXiv submitted 2026-08-07Carotenoid triplets come from BChl transfer
Juan J. Romero +6 · “The origin of carotenoid triplets in purple photosynthetic bacteria”
2608.07390 -
physics.chem-ph arXiv submitted 2026-08-07Cheap curvature model beats DIIS in all 79 matched SCF pairs
Peng Bao +1 · “Beyond the Four-Decade DIIS Default:Auxiliary-Curvature Acceleration of Self-Consistent-Field Calculations”
2608.07354 -
cond-mat.mtrl-sci arXiv submitted 2026-08-07Polymer homojunction lifts thermoelectric ZT to 1.36
Zhen Xu +9 · “Homojunction-induced thermopower enhancement in polymer films”
2608.07266 -
cs.LG arXiv submitted 2026-08-07Molecule generators carve latent space into identity cells
Raul Ortega-Ochoa +5 · “How Molecular Generative Models Organize Molecular Identity”
2608.06956 -
physics.chem-ph arXiv submitted 2026-08-07Fitted polarizability predicts Raman spectra of CO2 isotopologues
Eduardo Su\'arez +3 · “High-temperature simulation of the Raman spectra of the isotopologues $^{13}$C$^{16}$O$_2$ and $^{16}$O$^{13}$C$^{18}$O”
2608.06739 -
physics.chem-ph arXiv submitted 2026-08-073D model predicts mixture viscosity and density to R2 ≈ 0.97–0.996
Haicheng Qu +6 · “3D Molecular Representation Learning for Organic Mixtures: Viscosity and Density Prediction”
2608.06697 -
physics.chem-ph arXiv submitted 2026-08-07Physics in five roles steers AI to real materials
Yuhang Wang +3 · “Physics-Grounded Materials Artificial Intelligence for Reliable Materials Discovery”
2608.06680 -
physics.chem-ph arXiv submitted 2026-08-07Gauge-invariant preconditioner tames coupled-cluster convergence
Chanaka D. M. Mudiyanselage +2 · “A robust and efficient solver for coupled cluster equations”
2608.06669 -
physics.chem-ph arXiv submitted 2026-08-06Major indices of Young tableaux fix nuclear-spin weights
Eric Kubischta +1 · “Nuclear-Spin Statistical Weights from Young Diagrams”
2608.06339 -
physics.chem-ph arXiv submitted 2026-08-06Band structure alone can reveal phonon-driven electron momentum
Nadine Bradbury +1 · “A Phase Space Electronic Structure View of The Solid State”
2608.06260 -
physics.chem-ph arXiv submitted 2026-08-06Two electronic states explain YbO's ground-state anomaly
Richard J. Mawhorter +6 · “Rotational spectra and de-perturbation analysis for ground state ytterbium oxide, YbO”
2608.05905 -
cond-mat.stat-mech arXiv submitted 2026-08-06Viscosity from one MD run matches Green-Kubo across 15 liquids
Marcel Brandt +2 · “Computing Shear Viscosities from Molecular Dynamics Simulation: Comparing the OrthoBoXY Approach with the Green-Kubo Method”
2608.05845 -
cs.HC arXiv submitted 2026-08-06Reeb-space sheets track features over time
Mohit Sharma +3 · “Temporal Tracking of Reeb-Space Sheets”
2608.05837 -
math.OC arXiv submitted 2026-08-06One-loop solver gives constrained DFT its first convergence proof
Yuanming Su +3 · “A Damped Subspace Splitting Algorithm for Constrained Density Functional Theory”
2608.05682 -
physics.chem-ph arXiv submitted 2026-08-06X-ray fields, not size or aggregation, set H3+ yields on silica
Samuel Sahel-Schackis +31 · “X-ray Driven Trihydrogen Formation on Silica Nanosurfaces”
2608.05590 -
physics.chem-ph arXiv submitted 2026-08-05One-temperature training reproduces chiral phase transition
Weizhi Xue +2 · “Next Generation of Ultra-Coarse-Graining: Self-Consistent Inference of Critical Internal States”
2608.05388 -
physics.chem-ph arXiv submitted 2026-08-05A 64-number fingerprint separates 3D molecular shapes
Jacob W. Toney +3 · “Physics-Based Molecular Fingerprints from Spectral Graph Theory Provide Efficient Geometry-Aware Measures of Chemical Similarity”
2608.05336 -
quant-ph arXiv submitted 2026-08-05No demonstrated quantum advantage in sampled quantum diagonalization
Nicol\'as Bonilla Vargas (Universidad Nacional de Colombia +2 · “Machine learning for sample-based quantum diagonalization: generative configuration recovery and the classical-simulability frontier”
2608.05314 -
math.PR arXiv submitted 2026-08-05Gelation threshold in d dimensions is exactly α=0
Noam Berger +3 · “Cluster-Cluster model in $\mathbb{Z}^d$”
2608.05105 -
physics.atom-ph arXiv submitted 2026-08-05First accurate maps of 57 alkali-metal molecular anions
Sana Akkari +5 · “Diatomic molecular anions of alkali-metal and alkaline-earth-metal atoms”
2608.05067 -
cond-mat.mtrl-sci arXiv submitted 2026-08-05Coupled-cluster ansatz reproduces polaron benchmarks
Hamlin Wu +3 · “Delocalized Coupled-Cluster Theory for Polaron Structure and Dynamics”
2608.04979 -
cs.LG arXiv submitted 2026-08-05CheMLFlow matches published chemistry-ML results on six benchmarks
Brendan Smith +5 · “CheMLFlow: An Open-Source Platform for Cheminformatics and Materials Informatics Applications”
2608.04942 -
physics.comp-ph arXiv submitted 2026-08-05Exact binding constants from one population ratio
Davide Mandelli +2 · “From populations to absolute binding affinities in molecular simulations: exact volumetric terms and practical estimators”
2608.04834 -
physics.chem-ph arXiv submitted 2026-08-05Symmetry-guided VQE hits CCSD reaction energies within 1 kcal/mol
Maitreyee Sarkar +2 · “Computing Reaction and Activation Energies of Pericyclic Reactions using a Symmetry-Adapted VQE Algorithm”
2608.04751 -
physics.chem-ph arXiv submitted 2026-08-05Micro-eV rotation controls CF2I2 fragmentation
Nidin Vadassery +3 · “Rotational-state-controlled dissociative ionization dynamics in $\mathrm{CF_2I_2}$”
2608.04715 -
physics.chem-ph arXiv submitted 2026-08-05SQD matches CCSD curves for HeH+
Jubin Park +3 · “Ground-State Energy Estimation of HeH$^{+}$, ArH$^{+}$, and H$_2$O via Sample-Based Quantum Diagonalization”
2608.06415 -
physics.chem-ph arXiv submitted 2026-08-05First room-temperature Stark spectra measured in water
Elnaz Zyaee +5 · “Time-resolved THz Stark spectroscopy of molecules in water”
2608.04662 -
quant-ph arXiv submitted 2026-08-05Nanodiamond sensors are materials-limited
Ashutosh Rathi +8 · “Engineering Nanodiamonds for Quantum Sensing: Material Constraints at the Nanoscale”
2608.04489 -
physics.chem-ph arXiv submitted 2026-08-05PIM-1 gas flow flips regimes when heat overtakes wall attraction
Jianhao Qian +2 · “Competing Energetics Govern Gas Permeation in Polymer of Intrinsic Microporosity (PIM) Membranes”
2608.06413 -
physics.chem-ph arXiv submitted 2026-08-04Qubit-cavity algorithm converges to exact wavepacket dynamics
Rami Gherib +7 · “A variational hybrid continuous-variable discrete-variable quantum algorithm for adiabatic nuclear dynamics”
2608.03907 -
physics.chem-ph arXiv submitted 2026-08-04New closed forms put Duschinsky rotation into any-order spectra
Luca Nils Philipp +1 · “High-Order Response Functions with Duschinsky Coupling and Finite Temperature: Application to Two-Dimensional Resonance Raman Spectroscopy”
2608.03879