Information-Theoretic and Conceptual Density Functional Theory Insights on Frustration in Molecular Clusters.
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ABSTRACT: Frustration is an intrinsic feature of molecular complexes, arising when individual constituents must distort from their optimal isolated geometries to achieve collective stabilization. Although energetic frustration can be defined as the average distortion energy associated with complex formation, its quantitative origin and its connection to other molecular descriptors remain insufficiently understood. In this work, we systematically investigate frustration in four representative molecular complexes-two homogeneous clusters, (H2O)n and (HF)n, and two charged clusters, H3O+(H2O)n and F-(H2O)n (n = 1-20)-using three complementary density-based frameworks: (i) total-energy de
SUBMITTER: Zhao X
PROVIDER: S-EPMC12939162 | biostudies-literature | 2026 Feb
REPOSITORIES: biostudies-literature
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