Kolmogorov-Arnold Chemical Reaction Neural Networks for learning pressure-dependent kinetic rate lawsChemical Reaction Neural Networks (CRNNs) have emerged as an interpretable machine learning framework for discovering reaction kinetics directly from data, while strictly adhering to the Arrhenius…Benjamin C. Koenig, Sili Deng·May 13, 2026SaveLearn
Asymmetric Planar-to-Dewar Isomerisation in BN-Doped Naphthalene: Mechanistic Implications for Molecular Solar Thermal StorageThe planar to Dewar valence isomerisation of 4a,8a-azaboranaphthalene (BNNaph), a π extended BN-doped analogue of azaborine, is investigated to evaluate how BN incorporation reshapes…Michael Bühler, Merle I. S. Röhr·May 12, 2026SaveLearn
Background-free measurement of exciton-exciton annihilation by two-quantum fluorescence-detected pump-probe spectroscopyWe introduce two-quantum (2Q) fluorescence-detected pump-probe (F-PP) spectroscopy as a tool to probe ultrafast multiparticle interactions in many-body systems. We describe a pulse-shaper-based fully…Ajay Jayachandran, Stefan Mueller, Christoph Lambert et al.·May 12, 2026SaveLearn
Poisoning mechanism of ammonia on proton transport and ionomer structure in cathode catalyst layer of PEM fuel cellsAmmonia has strong poisoning effects on cathode catalyst layers of proton exchange membrane (PEM) fuel cells, but the poisoning mechanism is still unclear. In this study, all-atom molecular dynamics…Yichao Huang, Zhen Zeng, Tianyou Wang et al.·May 12, 2026SaveLearn
Geometrical Imperfections in a Digital Quadrupole Mass Filter: A Comprehensive Simulation Study in the First Stability ZoneGeometrical imperfections in quadrupole mass filters introduce higher-order field components that can significantly influence device performance, particularly under non-sinusoidal excitation. In this…Brotin Taraphdar, Sukanya Jana, Pintu Mandal et al.·May 12, 2026SaveLearn
Gel-Chemistry-Dependent Heavy-Metal Ion Transport and Immobilization in Cementitious Nanopores: A Molecular Dynamics StudyCementitious materials are widely used for hazardous-waste encapsulation, yet the molecular mechanisms governing heavy-metal ion retention across different gel chemistries remain insufficiently…Weiqiang Chen, Qiyao He, Kai Gong·May 12, 2026SaveLearn
One-Step Relativistic Driven Similarity Renormalization Group Multireference Perturbation TheoryWe present an efficient implementation of a one-step relativistic second-order multireference perturbation theory based on the multireference driven similarity renormalization group (MR-DSRG) using…Zijun Zhao, Francesco A. Evangelista·May 12, 2026SaveLearn
Do Water Molecules Always Stabilize Resonances? Microhydration Effects on Thymine Shape ResonancesWe investigate microhydration effects on the three low-lying π* shape resonances of thymine using the Resonance via Padé approach in combination with the DLPNO-EA-EOM-CCSD method. For isolated…Sujan Mandal, Jishnu Narayanan S J, Ankita Gogoi et al.·May 12, 2026SaveLearn
Automating Computational Chemistry Workflows via OpenClaw and Domain-Specific SkillsThis work presents a decoupled framework for multi-step computational chemistry automation built on OpenClaw. OpenClaw serves as the general-purpose agent for task coordination and supervision.…Mingwei Ding, Chen Huang, Yibo Hu et al.·May 12, 2026SaveLearn
On the performance of QTP functionals applied to second-order response properties II: Dynamic polarizability and long-range C6 coefficientsThis work is the second in the series "On the performance of QTP functionals applied to second-order response properties." In the first paper (J. Chem. Phys. 162, 054105, 2025), we…Rodrigo A. Mendes, Peter R. Franke, Ajith Perera et al.·May 12, 2026SaveLearn
Size Extensive Auxiliary-Field Quantum Monte Carlo with Perturbative Coupled Cluster Trial WavefunctionIn this work, we develop a size extensive Auxiliary-Field Quantum Monte Carlo (AFQMC) approach that scales as O(N5) for local energy evaluation by treating the Coupled Cluster Singles and Doubles…Yichi Zhang, Ankit Mahajan, Yann Damour et al.·May 11, 2026SaveLearn
State Localization and Selective Charge Filtering Near a Null PointNull points in synthetically tunable molecular aggregates are predicted to generate flat energy bands analogous to those known in strongly correlated condensed-matter physics. For chemistry, null…Sanjoy Patra, Jibin Sivanarayan, Vivek N. Bhat et al.·May 11, 2026SaveLearn
Physical probes expose and alleviate chemical-environment collapse in molecular representationsNuclear magnetic resonance (NMR) spectroscopy provides an experimental readout of local chemical environments, but its use in molecular representation learning has been constrained by heterogeneous…Jiebin Fang, Zidi Yan, Churu Mao et al.·May 11, 2026SaveLearn
Constraint-aware functional cloning for stable and transferable machine-learned density functional theoryWe study a simple but useful test for neural exchange-correlation (XC) functionals: can a neural model reproduce an established XC functional when it is used self-consistently? We call this test…Sara Navarro-Rodríguez, Alec Wills, Kimberly J. Daas et al.·May 11, 2026SaveLearn
Overfitting by design: neural network density functionals for waterIn density functional theory, simpler exchange-correlation (XC) approximations such as the local density approximation (LDA) are favored for computational speed but rely on limited information,…Karim K. Alaa El-Din, Antonius v. Strachwitz, Ana Coutinho Dutra et al.·May 11, 2026SaveLearn
Analytical Representation for the Electronic Contribution of the Nuclear Schiff Interaction HamiltonianThe nuclear Schiff interaction (NSI) arises from a nuclear force that simultaneously violates spatial parity (P) and time reversal (T) symmetries, where T symmetry is equivalent to CP symmetry under…Satoshi Toda, Yasuto Masuda, Naohiro Tomiyama et al.·May 11, 2026SaveLearn
Collective resonance light scattering from thermally relaxing systems in cavitiesWe study steady-state resonance light scattering from ensembles of noninteracting molecules, both in free space and inside optical cavities, while accounting for local thermal relaxation. The…Bingyu Cui·May 11, 2026SaveLearn
Polarizable Embedding QM/MM for Periodic SystemsA general polarizable embedded (PE) quantum mechanics/molecular mechanics scheme for periodic systems is presented, describing mutual polarization of the two subsystems. The QM system, described with…Julian Bessner, Anoop Ajaya Kumar Nair, Magnus Andreas Hilduberg Christiansen et al.·May 10, 2026SaveLearn
Enabling Structure-Only Initialization and Out-of-Distribution Generalization in GNN-based Molecular Dynamics SimulatorsMachine learning-based simulators offer the potential to model the dynamics of complex systems more efficiently than classical approaches, while retaining differentiability, a key property for…S. A. Shteingolts, Salman N. Salman, Dan Mendels·May 10, 2026SaveLearn
Systematic Fine-Tuning of MACE Interatomic Potentials for CatalysisOnce trained, machine-learned interatomic potentials (MLIPs) provide a fast and accurate way to study catalytic reaction pathways, but their performance strongly depends on the training set. Here, we…Nima Karimitari, Jacob Clary, Derek Vigil-Fowler et al.·May 10, 2026SaveLearn
Beyond the Black Box: An Interpretable Machine Learning Framework for Predicting Electronic Structure Microdescriptors and Structure-Performance Relationships in Fe-based Catalytic SystemsThe current catalyst discovery and development pipeline for energy-intensive applications like methane conversion remains bottlenecked by expensive trial-and-error experimentation, irreproducible…Oyinkansola Romiluyi·May 9, 2026SaveLearn
Detection Defines Dephasing in Two-Dimensional Electronic Spectroscopy of Materials: Coherent Field Emission versus Incoherent Population ObservablesThe homogeneous spectral linewidth associated with light-matter interactions is a fundamental descriptor of the optical properties of materials, governed by the quantum dynamics of the…Simón Paiva-Ortega, Hao Li, Eric R. Bittner et al.·May 9, 2026SaveLearn
Post-pulse dipole instability in adiabatic TDDFT: fact or artifact?Recent real-time TDDFT calculations have reported an unexpected delayed growth of molecular dipole oscillations some time after an extreme-ultraviolet (XUV) pulse is applied. We show that numerical…Davood B. Dar, Dhyey Ray, Neepa T. Maitra·May 9, 2026SaveLearn
Stochastic Resolution of Identity for Correlation Energy Prediction via Doubles Connected Moments ExpansionThe recently developed Doubles Connected Moments (DCM) expansion offers a tractable approach for computing correlation energy, exhibiting an noniterative O(N6) scaling with system size N. Benchmark…Chongxiao Zhao, Wenjie Dou·May 9, 2026SaveLearn
Path Dependence in Alchemical Calculations of Water Chemical Potential in Aqueous ElectrolytesAccurate calculation of free energies and their derivatives is central to assessing the thermodynamic stability of molecular and particulate systems across length scales. Yet such quantities can be…Arlind Kacirani, Betül Uralcan, Amir Haji-Akbari·May 9, 2026SaveLearn