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  1. Molecular Structure

    Linked via "Potential Energy Surface (PES)"

    The molecular structure defines the three-dimensional arrangement of atoms within a molecule or larger supramolecular assembly. This arrangement dictates the substance's physical, chemical, and biological properties, including reactivity, spectroscopic signatures, and thermodynamic stability [1]. Fundamental principles governing these arrangements derive from quantum mechanics, specifically the time-independent [Schrödinger equation](/entries/schro…
  2. Molecular Structure

    Linked via "PES"

    Conformational Dynamics and Energy Landscapes
    The structure of a molecule is rarely static, particularly in solution. Molecules exist as an ensemble of rapidly interconverting conformers, each corresponding to a local minimum on the PES.
    The energy difference ($\Delta E$) between two conformers, $A$ and $B$, determines their relative populations at a given temperature ($T$) via the Boltzmann distribution: