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Resonance (chemistry)

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Resonance (chemistry)

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Re and Br X-ray Absorption Near-Edge Structure Study of the Ground and Excited States of [ReBr(CO)(3)(bpy)] Interpreted by DFT and TD-DFT Calculations

Direct Evaluation of the Hyperconjugative Interactions

Modern computational approaches for quantifying inter- and intramolecular interactions

First Principles Design of Dye Molecules with Ullazine Donor for Dye Sensitized Solar Cells

X-ray Absorption Spectroscopy of Ground and Excited Rhenium–Carbonyl–Diimine Complexes: Evidence for a Two-Center Electron Transfer

Determination of the molecular structure of the short-lived light-induced high-spin state in the spin-crossover compound [Fe(6-mepy)(3)tren](PF6)(2)

Postpolymerization Modification of Poly(glycidyl methacrylate) Brushes: An XPS Depth-Profiling Study

Conformational Preferences of Gas-Phase Helices: Experiment and Theory Struggle to Agree: The Seven-Residue Peptide Ac-Phe-(Ala)5-Lys-H+

Structure-Correlation Principles Connecting Ground State Properties and Reaction Barrier Heights for the Cope Rearrangement of Semibullvalenes

Breaking Down the Problem: Optical Transitions, Electronic Structure, and Photoconductivity in Conjugated Polymer PCDTBT and in Its Separate Building Blocks