Environment-Induced Exciton Renormalization in the Photosystem II Reaction CenterProtein electrostatics tune excitation energies in the Photosystem II reaction center (PSII-RC), yet a fully quantum-mechanical many-body description of how the surrounding protein environment…Tucker Allen, Barry Y. Li, Nadine C. Bradbury et al.·Feb 23, 2026SaveLearn
PackFlow: Generative Molecular Crystal Structure Prediction via Reinforcement Learning AlignmentOrganic molecular crystals underpin technologies ranging from pharmaceuticals to organic electronics, yet predicting solid-state packing of molecules remains challenging because candidate generation…Akshay Subramanian, Elton Pan, Juno Nam et al.·Feb 23, 2026SaveLearn
High-Accuracy Molecular Simulations with Machine-Learning Potentials and Semiclassical Approximations to Quantum DynamicsAccurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can…Valerii Andreichev, Jindra Dušek, Markus Meuwly et al.·Feb 23, 2026SaveLearn
A Physics-Regularized Neural Network and Kirchhoff Markov Random Field Framework for Inferring Internal Electrochemical States from Operando SpectromicroscopyQuantitative understanding of coupled reaction and transport processes in lithium-ion battery (LIB) composite electrodes remains challenging because key internal states cannot be measured directly.…Naoki Wada, Yuta Kimura, Masaichiro Mizumaki et al.·Feb 23, 2026SaveLearn
MACE-POLAR-1: A Polarisable Electrostatic Foundation Model for Molecular ChemistryAccurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic…Ilyes Batatia, William J. Baldwin, Domantas Kuryla et al.·Feb 23, 2026SaveLearn
The X-ray absorption spectrum of the propargyl radical, C3H3·We report a combined experimental and computational study of the near-edge X-ray absorption fine structure (NEXAFS) spectrum of the propargyl radical, C3H3·. As a central intermediate in…Dorothee Schaffner, Theo Juncker von Buchwald, Jacob Pedersen et al.·Feb 22, 2026SaveLearn
Vibronic Landscape of Excitons in Photosynthetic AntennaLight-harvesting and excitation energy transfer in photosynthesis generally involve chlorophyll-molecules, maintained by their host proteins at short distances from each other, this resulting in…Manuel J. Llansola-Portoles, James Sturgis, Andrew Gall et al.·Feb 21, 2026SaveLearn
Rigorous Quantum Thermodynamics from Entropic Path Integral Coarse-GrainingNuclear quantum effects (NQEs) remain a major challenge for molecular simulations, as rigorous treatment requires imaginary-time path-integral methods with heavy computational overhead. Neglecting…Jing Shen, Ziyan Ye, Ming-Zheng Du et al.·Feb 21, 2026SaveLearn
Molecular g-Tensors From Spin-Orbit Quasidegenerate N-electron Valence Perturbation Theory: Benchmarks, Intruder-State Mitigation, and Practical GuidelinesAccurate prediction of molecular g-tensors for open-shell systems requires a balanced treatment of multireference electron correlation and relativistic spin-orbit coupling. Here, we develop and…Nicholas Yiching Chiang, Rajat Majumder, Alexander Yu. Sokolov·Feb 20, 2026SaveLearn
From Static Spectra to Operando Infrared Dynamics: Physics Informed Flow Modeling and a BenchmarkThe Solid Electrolyte Interphase (SEI) is critical to the performance of lithium-ion batteries, yet its analysis via Operando Infrared (IR) spectroscopy remains experimentally complex and expensive,…Shuquan Ye, Ben Fei, Hongbin Xu et al.·Feb 20, 2026SaveLearn
The coherent-state transformation in quantum electrodynamics coupled cluster theoryWe analyse the coherent-state (CS) transformation in quantum electrodynamics coupled cluster (QED-CC) theory from the perspective of its non-vanishing commutator with the polaritonic cluster…Eric W. Fischer·Feb 20, 2026SaveLearn
Clapeyron Neural Networks for Single-Species Vapor-Liquid EquilibriaMachine learning (ML) approaches have shown promising results for predicting molecular properties relevant for chemical process design. However, they are often limited by scarce experimental property…Jan Pavšek, Alexander Mitsos, Elvis J. Sim et al.·Feb 20, 2026SaveLearn
Efficient Calculation of Absorption Spectra of Platinum Complexes Used as Luminescent Probes for Cancer DetectionDespite major advances in oncology, many chemotherapeutic agents still cause severe side effects that reduce quality of life, motivating new approaches for early detection and targeted elimination of…Lena T. T. Nguyen, Ernst D. Larsson, Kajsa M. F. Niklasson et al.·Feb 20, 2026SaveLearn
Theoretical investigations of tetrameric magnetic molecules for sub-kelvin coolingMagnetic molecules are a class of compounds that is also investigated in view of their magnetocaloric properties. The isothermal entropy change and the adiabatic temperature change are key figures of…D. Westerbeck, J. Schnack·Feb 20, 2026SaveLearn
Förster resonance energy transfer with transient coherent effectsWe formulate the weak intramolecular coupling Förster resonance energy transfer theory in a form suitable for calculating ultrafast nonlinear response of molecular systems. We introduce a formally…Maximilian Meyer-Mölleringhof, Pablo Martinez-Azcona, Aurélia Chenu et al.·Feb 19, 2026SaveLearn
Proton transfer and hydronium formation in ionized waterAqueous radiation chemistry emerges through ultrafast proton transfer and ion-radical formation with unexplored energy-redistribution dynamics steering the subsequent reactions. We performed a…Ivo S. Vinklárek, Sebastian Trippel, Michal Belina et al.·Feb 19, 2026SaveLearn
Vibrational infrared and Raman spectra of the methanol molecule with equivariant neural-network property surfacesElectric dipole and polarizability surfaces are developed for the methanol (CH3OH) molecule using ab initio electronic structure data, computed at the CCSD/aug-cc-pVTZ level of theory, and…Ayaki Sunaga, Albert P. Bartók, Edit Mátyus·Feb 19, 2026SaveLearn
Stochastic tensor contraction for quantum chemistryMany computational methods in ab initio quantum chemistry are formulated in terms of high-order tensor contractions, whose cost determines the size of system that can be studied. We introduce…Jiace Sun, Garnet Kin-Lic Chan·Feb 19, 2026SaveLearn
Fluctuation-induced acceleration of inter-ligand exciton transfer in bis(dipyrrinato)Zn(II) complexExciton transfer dynamics between chromophores depends on excitonic coupling, which is governed by relative orientation between the chromophores. While the excitonic coupling is treated as a static…Hiroki Uratani, Hirofumi Sato·Feb 18, 2026SaveLearn
Fragment-Based Configuration Interaction: Towards a Unifying Description of Biexcitonic Processes in Molecular AggregatesBiexcitonic states govern singlet fission, triplet-triplet and exciton-exciton annihilation, yet a unified understanding of how these processes compete within a shared electronic manifold remains…Johannes E. Adelsperger, Coen de Graaf, Merle I. S. Röhr·Feb 18, 2026SaveLearn
Clever Materials: When Models Identify Good Materials for the Wrong ReasonsMachine learning can accelerate materials discovery. Models perform impressively on many benchmarks. However, strong benchmark performance does not imply that a model learned chemistry. I test a…Kevin Maik Jablonka·Feb 18, 2026SaveLearn
A Unified Formulation for S2 in Two-Component TDDFTTwo-component linear-response time-dependent density functional theory (TDDFT) provides a unified framework that encompasses noncollinear excitations in noncollinear reference states, as well as both…Xiaoyu Zhang·Feb 18, 2026SaveLearn
Identification of Solid-Electrolyte Interphase Species by Joint Characterization of Li-ion Battery Chemistry by Mass Spectrometry and Electro-Chemical Reaction NetworksThe formation and stability of the solid electrolyte interphase (SEI) play a central role in determining the long-term performance and safety of modern electrochemical energy storage systems. Despite…Mona Abdelgaid, Oliver Hvidsten, Theo Sombret et al.·Feb 17, 2026SaveLearn
Extending numerical simulations in SIMPSON: Electron paramagnetic resonance, dynamic nuclear polarisation, propagator splitting, pulse transients, and quadrupolar cross termsAimed at the simulation, design, and interpretation of advanced pulse experiments crossing the boundaries between nuclear magnetic resonance (NMR) and electron paramagnetic resonance (EPR), including…David L. Goodwin, Jose P. Carvalho, Anders B. Nielsen et al.·Feb 17, 2026SaveLearn
How to Train a Shallow EnsembleShallow ensembles provide a convenient strategy for uncertainty quantification in machine learning interatomic potentials, that is computationally efficient because the different ensemble members…Moritz Schäfer, Matthias Kellner, Johannes Kästner et al.·Feb 17, 2026SaveLearn