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Physics, Atomic, Molecular & Chemical

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Gold Open Access Elucidating the interactions of advanced glycation end products with RAGE, employing molecular docking and MD simulation approaches: Implications of p
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k-Means Clustering in Fingerprint-Based Configuration Selection for Fitting Interatomic Potentials
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Importance of Electron Correlation on the Geometry and Electronic Structure of [2Fe–2S] Systems: A Benchmark Study of the [Fe2S2(SCH3)4]2–,3–,4–, [Fe2
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Non-adiabatic Couplings in Surface Hopping with Tight Binding Density Functional Theory: The Case of Molecular Motors
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Linear Response pCCD-Based Methods: LR-pCCD and LR-pCCD+S Approaches for the Efficient and Reliable Modeling of Excited State Properties
Journal of Chemical Theory and Computation
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Dynamics and Collective Behavior of Chemically Propelled Janus Sphere Dimers in Complex Solvents
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