AUGUST 14, 2025 Journal Article Trigonal Planar Bis(carbene)Cu(I) Complexes Enable Divergent H2 Activation with H2O for Accelerated Olefin Hydrogenation ( Read More )
AUGUST 13, 2025 Journal Article COLUMBUS - An Efficient and General Program Package for Ground and Excited State Computations Including Spin-Orbit Couplings and Dynamics ( Read More )
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JULY 24, 2025 Journal Article The short-term comprehensive impact of the phase-out of global coal combustion on air pollution and climate change ( Read More )
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JUNE 19, 2025 Journal Article Exploring the Nexus of Many-Body Theories through Neural Network Techniques: the Tangent Model ( Read More )
MAY 23, 2025 Journal Article Graph Characterization of Higher-Order Structure in Atmospheric Chemical Reaction Mechanisms ( Read More )
MAY 13, 2025 Journal Article GALIC: Hybrid Multi-Qubitwise Pauli Grouping for Quantum Computing Measurement ( Read More )
MAY 13, 2025 Journal Article Collision integrals within the Chapman-Enskog theory for a generalized Lennard-Jones potential ( Read More )
MAY 9, 2025 Journal Article Capturing Coupled Structural and Electronic Motions During Excited-State Intramolecular Proton Transfer via Computational Multiedge Resonant Inelastic X-ray Scattering ( Read More )
MAY 6, 2025 Journal Article A coarse-grained model of clay colloidal aggregation and consolidation with explicit representation of the electrical double layer ( Read More )
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APRIL 30, 2025 Journal Article Uncertainty Quantification for Neural Network Potential Foundation Models ( Read More )
APRIL 23, 2025 Journal Article Unleashed from Constrained Optimization: Quantum Computing for Quantum Chemistry Employing Generator Coordinate Inspired Method ( Read More )
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APRIL 11, 2025 Journal Article Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green's functions ( Read More )
APRIL 8, 2025 Journal Article Pairing a global optimization algorithm with EXAFS to characterize lanthanide structures in solution ( Read More )
MARCH 6, 2025 Journal Article Electronic structure simulations in the cloud computing environment ( Read More )
JANUARY 15, 2025 Journal Article The accuracies of effective interactions in downfolding coupled-cluster approaches for small-dimensionality active spaces ( Read More )
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