Sharon Hammes‐Schiffer

Nuclear–Electronic Orbital Coupled Cluster Theory with the Nuclear Hartree Product Representation for Multiple Quantum Nuclei and Application to Geometric Isotope Effects

Abstract Nuclear–electronic orbital (NEO) methods treat specified nuclei, typically protons, quantum mechanically on the same level as electrons within quantum chemical calculations. This approach allows the computationally efficient inclusion of nuclear quantum effects such as n...

Nuclear–Electronic Orbital Theory: Exploring Nuclear Quantum Effects in Chemistry, Biology, and Materials

Abstract Nuclear quantum effects play a critical role throughout chemistry, biology, and materials science. This Perspective presents the nuclear–electronic orbital (NEO) framework as a viable approach for incorporating nuclear quantum effects into calculations of relatively larg...

Intramolecular Hydrogen-Bonded Networks for Tuning Anthraquinone Redox Properties

Abstract Intramolecular hydrogen-bonded networks have been designed and synthesized to control quinone redox thermodynamics in a family of anthraquinone (AQ) derivatives. The networks contain imidazole fused to AQ, which is hydrogen-bonded to the AQ carbonyl, and the extended mot...