Showing 1–20 of 128 results
/ Date/ Name
Apr 23, 2026Revisiting the luminescence properties of Pr3+: YAG within the framework of an extended approach of Judd-Ofelt theoryApr 22, 2026Multidimensional semiclassical single- and double-quantum spectroscopy of anharmonic molecular polaritonsApr 22, 2026Chaos Gated Tunneling Drives Molecular Reactivity in Astrophysical EnvironmentsApr 22, 2026Engineering molecular potential energy surfaces using magnetic cavity quantum electrodynamicsApr 21, 2026Magnetic coupling between nuclear motion and nuclear spins in moleculesApr 21, 2026Advancing Practical Quantum Embedding Simulations via Operator Commutativity Based State Preparation for Complex Chemical SystemsApr 21, 2026Towards Application of Nanodiamonds for in-situ Monitoring of Radicals in Liquid Phase Chemical ReactionsApr 21, 2026An Oracle-Free Quantum Algorithm for Nonadiabatic Quantum Molecular DynamicsApr 14, 2026Rare Event Analysis via Stochastic Optimal ControlMar 9, 2026Symmetry-based perturbation theory for electronic structure calculationsMar 3, 2026Bayesian Optimization in Chemical Compound Sub-Spaces using Low-Dimensional Molecular DescriptorsFeb 4, 2026From Evaluation to Design: Using Potential Energy Surface Smoothness Metrics to Guide Machine Learning Interatomic Potential ArchitecturesJan 15, 2026Chemically decisive benchmarks on the path to quantum utilityOct 1, 2025Sample-based Quantum Diagonalization Methods for Modeling the Photochemistry of Diazirine and Diazo CompoundsAug 26, 2025Designing Antiferromagnetic Spin-1/2 Chains in Janus Fullerene NanoribbonsAug 25, 2025A Scalable Heuristic for Molecular Docking on Neutral-Atom Quantum ProcessorsAug 13, 2025Time delay as the origin of oscillations in anodic Si electrodissolutionJul 30, 2025Uni-Mol3: A Multi-Molecular Foundation Model for Advancing Organic Reaction ModelingJun 10, 2025Full ab initio atomistic approach for morphology prediction of hetero-integrated crystals: A confrontation with experimentsMay 17, 2025Data Mining and Computational Screening of Rashba-Dresselhaus Splitting and Optoelectronic Properties in Two-Dimensional Perovskite Materials