Phonon chirality as an additive control of CISS: a symmetry-protected lawChirality-induced spin selectivity (CISS) is usually associated with molecular handedness. The possible contribution of chiral phonons is less established. We study a helical tight-binding model in…Shi-Qi Zhang, Vipul Upadhyay, Jiayue Han et al.·Sep 18, 2026SaveLearn
RECOB: Reliable Benchmarking of Experimental Optimization in Chemistry and Materials ScienceOptimization methods for experimental science are often evaluated on synthetic functions that are reproducible but omit important characteristics of real experiments. We introduce RECOB (REliable…Zikai Xie, Jiaming Wan, Linjiang Chen·Sep 17, 2026SaveLearn
Molecular Geometry Understanding Has Unintendedly Emerged in Frontier Large Language ModelsLarge language models (LLMs) have already shown strong capabilities in solving complex chemical problems expressed in natural language. Yet, many tasks performed by chemists require understanding of…Gregorii A. Semakin, Timofey V. Losev, Ilya V. Prolomov et al.·Sep 17, 2026SaveLearn
Truncated automatic sparse differentiation for machine learning interatomic potentialsMachine learning interatomic potentials (MLIPs) learn the mapping from atomic positions to potential energy. The forces, the negative gradient of this energy, drive molecular dynamics and are readily…Marcel F. Langer, Adrian Hill, Michele Ceriotti·Sep 17, 2026SaveLearn
Collective Ion Dynamics from Finite-Volume Fluctuations in Model Explicit-Solvent ElectrolytesUnderstanding how collective ion transport emerges from equilibrium fluctuations is central to electrolyte statistical mechanics. Finite-volume fluctuations provide an accessible route to this…Jeongmin Kim·Sep 17, 2026SaveLearn
FOSY: Segmental Backbone Assignment in Intrinsically Disordered ProteinsBackbone resonance assignment is a prerequisite for most biomolecular NMR applications, yet conventional multidimensional strategies frequently fail for intrinsically disordered proteins (IDPs) and…Dmitry M. Lesovoy, Tatiana Agback, Panagiota S. Georgoulia et al.·Sep 17, 2026SaveLearn
Efficient tensorized evaluation of permutation invariant polynomials for representing potential energy surfacesPermutation invariant polynomials (PIPs), together with related polynomial-based invariant descriptors such as fundamental invariants (FIs), are widely used in constructing high-fidelity global…Junhong Li, Kaisheng Song, Hua Guo et al.·Sep 17, 2026SaveLearn
DFT GGA based datasets for H2O potential energy surfaces, permanent moment and polarizability tensorsWe present in this article data on the computed potential energy surface, permanent moment surface (from dipole to hexadecapole) and polarizability surface (from dipole-dipole to…Anoop Ajaya Kumar Nair, Elvar Örn Jónsson·Sep 16, 2026SaveLearn
Agentic AI for Density-Functional Development: Revisiting r2SCANWe demonstrate physics-constrained agentic development of a meta-generalized gradient approximation (meta-GGA) functional using a large language model (LLM) to assist the search and optimization of a…Santosh Adhikari, Kelsey A. Parker, Etinosa Osaro et al.·Sep 16, 2026SaveLearn
Machine-Learned Dynamical Representations for Accelerated RiteWeight ConvergenceThe increasing use of generative models has made ensembles of short molecular dynamics trajectories increasingly common, creating a growing need for methods that can recover physically meaningful…Sagar Kania·Sep 16, 2026SaveLearn
Floquet-Plasmon Enhanced Charge Transfer at Catalytic InterfacesPlasmonic excitation of metallic nanostructures can generate energetic carriers capable of transferring charge into nearby adsorbed molecules, providing a possible pathway for driving chemical…Annabelle Canestraight, Phillip Christopher, Vojtech Vlcek·Sep 16, 2026SaveLearn
Spectroscopy of deprotonated anions of cold chlorophyll pigments, an approach to their photosynthetic propertiesWe introduce here a new approach to the study of isolated chlorophyll pigments with the electronic spectroscopy of their deprotonated anions in a cold environment at 9K. These anions are…A. Muheddine, B. Robert, N. Shafizadeh et al.·Sep 16, 2026SaveLearn
Atomic-scale structure of static screening in noble-metal nanoparticles from clusters to the conductor limitThe static screening response of a metallic nanoparticle is encoded in its induced charge density. Integrated observables such as the dipole moment or the polarizability do not determine this…Pulkit Joshi, Marek Sierka·Sep 16, 2026SaveLearn
Variational computation of anharmonic ground and excited vibrational eigenstates using bound Quartic Force Fields: Application with MCTDH and ElVibRotIn this work we introduce the use of Quartic Force fields (QFF) potential expansions in the context of variational calculations. Such potentials are commonly employed in molecular Vibrational…Ali Al-Jaaidi, David Lauvergnat, Daniel Peláez·Sep 16, 2026SaveLearn
On-Water Surface Catalysis: From Hydrogen Bonding to Charge-Transfer ActivationOn-water catalysis accelerates reactions between poorly soluble organic substrates in aqueous suspensions, but its molecular origin remains debated. This Account argues that hydrogen bonding and…M. Alaraby Salem, Thomas D. Kühne·Sep 16, 2026SaveLearn
Attosecond Charge Migration Induced by Core-Level Ionization: A Relativistic Real-Time Time-Dependent Density Functional Theory PerspectiveCore-ionization induced charge migration in molecular systems has been widely studied, but the influence of relativistic effects on such dynamics remains relatively unexplored from a relativistic…Torsha Moitra, Lukas Konecny, Michal Repisky·Sep 16, 2026SaveLearn
Reaction dynamics in non-Markovian systems with non-monotonically decaying memoryWhereas the effect of monotonically decaying memory kernels on reaction dynamics has been studied extensively, the effect of oscillatory memory, observed for widely different systems, is much less…Artur Bakaev, Otto Geburtig, Benjamin A. Dalton et al.·Sep 16, 2026SaveLearn
Enabling Polaritonic Electronic Structure Theory for Psi4: The psi4-cbo packageWe present psi4-cbo, an open-source extension of the Psi4 program for simulations within the cavity Born-Oppenheimer Approximation (CBOA). By treating the cavity photon mode on the same footing as…Thomas Schnappinger, Markus Kowalewski·Sep 15, 2026SaveLearn
A note on the accuracy of spin-densities from Kohn-Sham Density Functional TheoryQuantifying the magnetic properties of open-shell molecules is a common task in chemistry and is increasingly performed in silico using Kohn-Sham density functional theory (KS-DFT). Previous work…Rodrigo A. Mendes, Zachary W. Windom, Ajith Perera et al.·Sep 15, 2026SaveLearn
Revisiting the CeO Anion Photoelectron Spectrum: Resolving the Assignment and Photodetachment Mechanism of Satellite TransitionsCeO serves as an important model system for understanding the interplay of electron correlation, spin-orbit coupling, and 4f/5d configurational mixing in lanthanide oxides. Its anion photoelectron…Sakshi Nain, Matheus M. F. de Moraes, Hrant P. Hratchian et al.·Sep 15, 2026SaveLearn
Tailored coupled cluster method with sample-based quantum diagonalization: Application to titanium-based metallocene catalytic reactions for 1-hexene productionSample-based quantum diagonalization (SQD) is a hybrid quantum-classical method for electronic-structure calculations. We applied SQD to a titanium-based metallocene catalyst system for 1-hexene…Tzu-Wei Lin, Hirotoshi Hirai, Kuan-Chieh Huang et al.·Sep 15, 2026SaveLearn
QALPA: Property-guided diffusion modeling for efficient exploration of chemical spaces of flexible moleculesExploring the chemical space of flexible molecules remains challenging because the vast number of possible compounds and conformations, together with the increasing cost and limited generalization of…Michael Hanna, Julian Cremer, Zekiye Erarslan et al.·Sep 15, 2026SaveLearn
Discovering Kinetically Significant Reaction Mechanisms Beyond Chemical Intuition in Condensed-Phase RadiolysisMany important chemical systems, from radiation-driven processes to condensed-phase photochemistry, involve reaction mechanisms that are so complex it is a challenge to characterize them…Nitesh Kumar, Jacob R. Milton, Eric Sivonxay et al.·Sep 15, 2026SaveLearn
Site-Selective Functional Group Classification of Auger-Electron Spectra and Core-Electron Binding Energies with Convolutional Neural NetworksX-ray spectroscopy techniques probe chemical states in systems with atom-site specificity; however, the site-selective characterization of local bond environments in novel research materials often…Adam E. A. Fouda·Sep 14, 2026SaveLearn
Multi-Task Graph Neural Network Predictions of Auger-Electron and X-ray Photoelectron SpectroscopyAuger-electron spectroscopy has long accompanied x-ray photoelectron spectroscopy as a second modality to resolve chemical states with overlapping core-electron binding energies. However, analyzing…Adam E. A. Fouda, Patrick Phillips, Phay J. Ho·Sep 14, 2026SaveLearn