Giant and Continuous Ionic Current Oscillation Induced by Dynamic Surface Charge Regulation in Cylindrical MesoporesNanofluidic ionic oscillators based on the dynamic regulation of surface charges hold great promise for neuromorphic computing, biosensing, and ionic circuits. Here, by dynamically adjusting the…Hongwen Zhang, Yujie Zhao, Zekun Gong et al.·Jun 23, 2026SaveLearn
Ion-Specific Anomalous Water Diffusion in Aqueous Electrolytes: A Machine-Learned Many-Body Force Field Study with MACEThe dynamics of water in electrolyte solutions exhibits a striking, ion-specific anomaly: the diffusion coefficient of water is enhanced relative to the neat liquid in chaotropic CsI solutions, yet…Massimo Ciacchi, Ilnur Saitov, Nico Di Fonte et al.·Jun 23, 2026SaveLearn
How to improve the accuracy of semiclassical and quasiclassical dynamics with and without generalized quantum master equationsSemi- and quasi-classical (SC) theories can handle arbitrary interatomic interactions and are thus well-suited to predict quantum dynamics in condensed phases that encode energy and charge transport,…Matthew R. Laskowski, Srijan Bhattacharyya, Andrés Montoya-Castillo·Jun 23, 2026SaveLearn
Automated optimization of force field parameters against ensemble-averaged measurements with Bayesian Inference of Conformational PopulationsAccurate force fields are essential for reliable molecular simulations. These models are refined against quantum mechanical calculations and experimental measurements, which are subject to random and…Robert M. Raddi, Vincent A. Voelz·Jun 23, 2026SaveLearn
Charge transfer from ammonia neutralizes propylene oxide cations: Implications for the astrochemistry of chiral moleculesTo date only one chiral species, propylene oxide, has been observed in the interstellar medium but little is known about the chemistry that leads to a detectable abundance of this molecule in…Sanjana Maheshwari, Darya Kisuryna, Leah G. Dodson·Jun 22, 2026SaveLearn
Impurity-Preserved Density Matrix Embedding Theory for Local Electronic ExcitationsDensity matrix embedding theory (DMET), which is usually based on a Schmidt decomposition of Slater determinants by partitioning the full system into impurity and environment in terms of local…Teng Zhang, Ze-Wei Li, Zhe-Bin Guan et al.·Jun 22, 2026SaveLearn
Reduced-Alphabet QUBO/Ising Formulation for Constraint-Driven Cyclic Peptide Sequence DesignCyclic peptide design requires balancing local residue preferences with constraints from ring-forming chemistry, residue spacing, topology, target compatibility, and developability. Here, we present…Yan Zhou, Yuqi Wang, Xin Li·Jun 22, 2026SaveLearn
Local and Charge-Transfer Excitation of Pentacene-Buckminsterfullerene complexesThe charge transfer state, the local excited state on pentacene, and the local excited state on buckminsterfullerene have been studied for four models of the pentacene-buckminsterfullerene organic…Ala Aldin M. Hani M. Darghouth, Omar A. Shareef, Firas A. AL-Lolage et al.·Jun 22, 2026SaveLearn
Lost in Translation: Simulation-Informed Bayesian Inference Improves Understanding of Molecular Motion From Neutron ScatteringQuasi-elastic neutron scattering (QENS) probes atomic and molecular motion on length and time scales central to catalysis, energy materials, and gas adsorption. However, conventional analytical…Harry Richardson, Kit McColl, Gøran Nilsen et al.·Jun 22, 2026SaveLearn
Classical computational simulation of the FeMo-cofactor model to chemical accuracy and its implicationsWe use classical computational methods to estimate the ground-state energy to chemical accuracy in a model of the FeMo-cofactor of nitrogenase which is widely studied as a target of quantum…Huanchen Zhai, Chenghan Li, Xing Zhang et al.·Jun 22, 2026SaveLearn
Bayesian Neural Networks versus deep ensembles for uncertainty quantification in machine learning interatomic potentialsNeural-network-based machine learning interatomic potentials have emerged as powerful tools for predicting atomic energies and forces, enabling accurate and efficient simulations in atomistic…Riccardo Farris, Emanuele Telari, Nongnuch Artrith et al.·Jun 22, 2026SaveLearn
Integral-equation analysis of transient diffusion-limited currents at disk electrodes: Asymptotic expansion and compact approximationThe transient diffusion-limited current at a disk electrode following a change in interfacial ion concentration induced by a potential step is analyzed with direct relevance to chronoamperometric…Kazuhiko Seki, Yuko Yokoyama, Masahiro Yamamoto·Jun 21, 2026SaveLearn
Preparation and control of electronic wave packets in neutral molecules via attosecond x-ray processesWe present a perturbative framework for computing the dynamics of an electronic wave packet launched by an attosecond x-ray pulse in a neutral molecule. The x-ray pulse excites the molecule via both…Emanuele Rossi, Stasis Chuchurka, Kaushik D. Nanda et al.·Jun 20, 2026SaveLearn
The impedance of a charged flat-plate electric double-layer capacitorWe calculate the impedance of a flat-plate electric double-layer (EDL) capacitor by means of Finite Element Method simulations of modified Poisson--Nernst--Planck equations. In Nyquist…Adrian L. Usler, David Fertig, Mathijs Janssen·Jun 20, 2026SaveLearn
Strictly localized orbitals from spatial partitioning with the discontinuous Galerkin methodWe present a rigorous electronic-structure theory of strictly localized orbitals associated with a spatial partition of the one-electron Hilbert space that remains well defined in the complete…César Feniou, Julien Toulouse·Jun 19, 2026SaveLearn
Controlling the phase behaviour of ultraconfined water via bilayer graphene stackingWater confined within nanoscale capillaries exhibits phase behaviour and transport properties that differ substantially from bulk, and these effects are commonly interpreted as consequences of…Yixuan Pu, Benjamin X. Shi, Pavan Ravindra et al.·Jun 19, 2026SaveLearn
Property-Specific Molecular Representations via Feature-Space Transfer CompressionIn many machine learning applications, molecules need to be transformed into representations, i.e. mathematical objects. Those representations are typically considered to be property-agnostic and as…Ali Banjafar, Guido Falk von Rudorff·Jun 19, 2026SaveLearn
QBioFusion-QSAR: Morgan-Anchored Quantum Multiple Kernel Learning for Small-Data Ligand ClassificationSmall quantitative structure-activity relationship (QSAR) studies are difficult when close molecular analogues have different activity labels. This paper asks whether a quantum kernel can add…Azadeh Alavi, Fatemeh Kouchmeshki, Muhammad Usman et al.·Jun 19, 2026SaveLearn
Generalized Mpemba effect in diffusion-controlled spin-dependent delayed fluorescenceThe Mpemba effect is commonly associated with anomalous thermal relaxation, in which a system prepared at a higher temperature reaches equilibrium faster than one prepared at a lower temperature. In…Kazuhiko Seki·Jun 19, 2026SaveLearn
A Unified Generative Framework for Scalable Chemical Reaction Network ExplorationChemical reaction networks (CRNs) are crucial for understanding reaction mechanisms and guiding chemical synthesis, yet the computational exploration remains limited by the combinatorial growth of…Zechang Sun, Chenxi Hu, Kailai Lin et al.·Jun 19, 2026SaveLearn
Ultrafast nonadiabatic dynamics of tetraphenylsubstituted nitrogen-based heterocyclesTetraphenylpyrazine (TPP) and 2,3,4,5-tetraphenyl-1H-pyrrole (TePP) are closely related heterocycles bearing four phenyl substituents, whose structural similarity makes them a useful pair for…Javier Hernández-Rodríguez, Alberto Martín Santa Daría, Susana Gómez-Carrasco et al.·Jun 19, 2026SaveLearn
Rothe's Method for Quantum Dynamics in Atoms and Molecules with Gaussian WavepacketsCapable of capturing both bound and continuum quantum dynamics, Gaussian wavepackets are highly attractive basis functions for simulating laser-driven processes in atoms and molecules. Unfortunately,…Simon Elias Schrader, Håkon Emil Kristiansen, Aleksander P. Wozniak et al.·Jun 18, 2026SaveLearn
A large-scale foundation model enables simulation-to-real adaptation for nuclear magnetic resonance-based molecular structure analysisNuclear Magnetic Resonance (NMR) spectroscopy is a powerful tool for molecular structure analysis, and spectral artificial intelligence offers great potential for its rapid and automated…Chen Yang, Zheng Fang, Hanyu Sun et al.·Jun 18, 2026SaveLearn
Empowering Polymeric Materials Discovery by Artificial IntelligencePolymeric materials underpin modern technologies spanning energy storage, microelectronics, healthcare and sustainable manufacturing. Yet their rational design remains exceptionally challenging…Chenyao Ma, Linda Zhang, Yuheng Chen et al.·Jun 18, 2026SaveLearn
Variational Polaron Theory for Ground States of Strongly Coupled Light-Matter and Electron-Phonon SystemsStrong light-matter and electron-phonon coupling generate ground states dressed by virtual bosonic excitations, making bare-state truncations and perturbative treatments unreliable in the…Nguyen Thanh Phuc·Jun 18, 2026SaveLearn