The UZH protocol: Separating errors and constructing improved CP2K basis sets and pseudopotentialsReliable density-functional simulations require numerical settings whose residual errors are smaller than the chemical and materials trends being interpreted. In CP2K/Quickstep, this requirement is…Hossein Mirhosseini, Tiziano M. A. Müller, Matthias Krack et al.·Jun 9, 2026SaveLearn
Fe3O4 Nano-octahedra/Vulcan XC72: Optimization and Combination with Solar-Based Electro-Fenton for Progestins DegradationThe widespread presence of synthetic progestins, such as levonorgestrel (LNG) and gestodene (GES), in aquatic environments poses significant ecotoxicological risks due to their endocrine-disrupting…Juliana M. S. de Jesus, Caroline de O. Carrilho, João P. C. Moura et al.·Jun 9, 2026SaveLearn
DynaMate2: runtime registration of expert-defined tools for agentic scientific workflow automationAgentic large-language-model systems can coordinate scientific tools, but many implementations remain difficult for domain scientists to extend without modifying the source orchestration code or…Orlando A. Mendible-Barreto, Ajay Vallabh, Ubaldo M. Córdova-Figueroa et al.·Jun 9, 2026SaveLearn
Multi-GPU MBE(3)-OSV-MP2 for Performant Large-Scale ab initio CalculationsThe computational acceleration of orbital-invariant local correlation methods on graphics processing units (GPUs) has remained largely unexplored due to substantial algorithmic complexities. The…Qiujiang Liang, Jun Yang·Jun 9, 2026SaveLearn
Efficient Simulation of Non-Markovian Path Integrals via Imaginary Time Evolution of an Effective HamiltonianAccurately simulating the non-Markovian dynamics of open quantum systems remains a significant challenge. While the recently proposed time-evolving matrix product operator (TEMPO) algorithm based on…Xiaoyu Yang, Limin Liu, Wencheng Zhao et al.·Jun 9, 2026SaveLearn
Exactly factorized molecular Kohn-Sham density functional theoryFromager and Lasorne [Electron. Struct. 6 025002 (2024)] have recently derived an in-principle exact Kohn-Sham density functional theory (KS-DFT) of electrons and nuclei, where the nuclear density…Lucien Dupuy, Benjamin Lasorne, Emmanuel Fromager·Jun 9, 2026SaveLearn
Pushing the limits of one-dimensional NMR spectroscopy for automated structure elucidation using artificial intelligenceOne-dimensional NMR spectroscopy is one of the most widely used techniques for the characterization of organic compounds and natural products. For molecules with up to 36 non-hydrogen atoms, the…Frank Hu, Jonathan M. Tubb, Dimitris Argyropoulos et al.·Jun 9, 2026SaveLearn
My Chemical Harness: Evolutionary Molecular Design over Synthetic Pathways with Large Language Model AgentsDesigning molecules with target properties is most useful when candidate structures are accompanied by feasible synthetic routes. We introduce My Chemical Harness, a route-native evolutionary…César Ojeda, Darius A. Faroughy, Maryam Karimi et al.·Jun 8, 2026SaveLearn
Minimization of disorder as a key design principle for natural sizes of light harvesting 2 complexesThe light harvesting 2 (LH2) complex of purple bacteria has excellent energy conversion efficiency. Clarifying the design principle behind such efficiency at the atomistic level is crucial for…Kwang Hyun Cho, Seogjoo J. Jang, Young Min Rhee·Jun 8, 2026SaveLearn
Electron Paramagnetic Resonance Study of Radical Species on NaNbO3@CeO2-Modified Carbon Vulcan XC72 Gas Diffusion Electrode for Electrochemical Degradation of Paracetamol via Electro-FentonWhile electrochemical oxidation is a promising technology for water treatment, a fundamental understanding of the specific radical mechanisms involved in pharmaceutical degradation has remained…Caio Machado Fernandes, Joao Paulo C. Moura, Aline B. Trench et al.·Jun 8, 2026SaveLearn
Revealing Wavelength- and Size-Dependent CO2 Reduction Selectivity via Operando Scanning Photo-Electrochemical MicroscopyControlling product selectivity in plasmonic catalysis, particularly in CO2 reduction (CO2R), remains a central unsolved challenge with direct implications for light-driven fuel and chemical…Fatemeh Kiani, Milad Sabzehparvar, Priscila Vensaus et al.·Jun 8, 2026SaveLearn
Persistent singlet electronic character in the multiexcitonic triplet-pair state of strongly coupled pentacene singlet fission dimersSinglet fission converts an optically excited singlet state into a spin-entangled triplet pair state (TT1)1 that can, in principle, yield two free triplets for photovoltaics and/or a polarized…Atandrita Bhattacharyya, Namana Venkatareddy, Sanjoy Patra et al.·Jun 8, 2026SaveLearn
Static Electric Fields as a Model for Hydrogen-Bond-Induced Dissociation of HF and HClThe influence of static electric fields on the electronic structure and dissociation behavior of the polar diatomics HF and HCl is investigated using quantum chemical calculations. Ground-…Megan Grace, Avdhoot Datar·Jun 8, 2026SaveLearn
A Comparative Study of Exponential Sum-Connectivity and Product-Connectivity Gourava Indices for Benzenoid HydrocarbonsIn this work, the exponential sum-connectivity Gourava index (eSGO(G)) and the exponential product-connectivity Gourava index (ePGO(G)) are computed and comparatively analyzed for benzenoid…H. M. Nagesh, B. Azghar Pasha, U. Vijaya Chandra Kumar et al.·Jun 8, 2026SaveLearn
Collisional energy transfer in ethanimine + He systemThe ethanimine molecule, CH3CHNH, is one of the prebiotic molecules detected by astronomers in chemically-rich molecular clouds in the Galactic Center. The observations indicate a non-equilibrium…Vivek Vijay, Francesca Tonolo, Ernesto Quintas-Sánchez et al.·Jun 7, 2026SaveLearn
When Three-Dimensional Conformer Ensembles Improve Molecular Property Prediction Beyond Two-Dimensional Fingerprints: A Systematic StudyWhen do three-dimensional conformer ensembles improve molecular property prediction beyond two-dimensional fingerprints? We provide the first systematic, mechanistically grounded answer. Through…Bryan Cheng, Austin Jin, Jasper Zhang·Jun 7, 2026SaveLearn
On the Covalent Fields of Molecule-Surface InteractionsThe ambiguity of the active site, the empirical status of Brønsted-Evans-Polanyi relations, and the unpredictability of linear scaling relation breakdown are three symptoms of a single…Edvin Fako, Philippe Schwaller·Jun 7, 2026SaveLearn
A density-functional perspective on force fieldsForce fields are usually formulated directly in nuclear configuration space, whereas density functional theory is naturally formulated in terms of external potentials, densities, and variational…Nan Sheng·Jun 7, 2026SaveLearn
All-electron Dynamical Bethe-Salpeter Equation for Extended Systems with Atom-centered Orbital Basis SetSolving Bethe-Salpeter equation (BSE) for the two-particle Green's function is the most widely used approach for taking into account the particle-hole (exciton) interaction in electronic…Ruiyi Zhou, Songrui Liu, Jianhang Xu et al.·Jun 6, 2026SaveLearn
Generalized Einstein Relations between Absorption and Emission Spectra in the Electric-Dipole ApproximationRecently, Ryu et al. showed that two broadened bands connected by a set of four Einstein-coefficient spectra for stimulated and spontaneous single-photon transitions will obey detailed balance at…Jisu Ryu, David M. Jonas·Jun 6, 2026SaveLearn
RLEASE: Reinforcement Learning Efficient Active Space EngineSelecting the active space for multireference electronic-structure calculations is a long-standing bottleneck that often requires expert chemical intuition and costly trial-and-error. We introduce…Etinosa Osaro, Abhishek Mitra, Andrew J. Jenkins et al.·Jun 5, 2026SaveLearn
Correction of the basis set error due to the absence of the electron-electron cusp in the wave function by using an adiabatic correctionThis article proposes an analytical method to address the slow convergence of electronic structure calculations caused by the inability of finite one-particle basis sets to describe the…Anthony Scemama, Andreas Savin·Jun 5, 2026SaveLearn
Static Effective Hamiltonians for Molecular Systems through RPA-based DownfoldingGreen's function-based downfolding methods construct effective Hamiltonians of reduced dimension that capture dynamical correlations of an electronic environment through effective potentials…Erik Verzijl, Arno Förster·Jun 5, 2026SaveLearn
B-Spline for Self-Consistent Field Theory with a Z-Dependent Pauli Potential for Atomic Binding EnergiesPolymer self-consistent field theory (SCFT) has recently been established as a promising alternative framework to Kohn-Sham density functional theory (KS-DFT) for modeling quantum many-body systems.…Vipul Badhan, Russell B. Thompson, Bindiya Arora·Jun 5, 2026SaveLearn
Distilling first-principles accuracy into compact machine learning potentials for condensed-phase chemistryAccurate machine learning interatomic potentials (MLIPs) have made first-principles-quality potential energy surfaces increasingly accessible for condensed-phase chemistry, but their inference cost…Sijia Chen, Niamh O'Neill, Benjamin X. Shi et al.·Jun 5, 2026SaveLearn