News – Page 3 – Hammes-Schiffer Research Group

Tao’s paper on semiclassical real-time nuclear-electronic orbital approach for molecular polaritons: Unified theory of electronic and vibrational strong couplings is published at J. Chem. Theory Comp. !

Robert’s paper in collaboration with the Mayer group on Proton-coupled defects impact O—H bond dissociation free energies on metal oxide surfaces is published in J. Phys. Chem. Lett.!

Daniel’s paper in collaboration with the Yan group on Simulation of the Chiral Sum Frequency Generation Response of Supramolecular Structures Requires Vibrational Couplings is published in J. Phys. Chem. B!

Max’s paper on Artificial Neural Networks as Propagators in Quantum Dynamics is published in J. Phys. Chem. Lett.!

Max’s paper in collaboration with the Moore group on multi PCET in symmetrically substituted benzimidazoles is published in Chemical Science!

Philips and Robert’s paper on Multicapacitor approach to interfacial proton-coupled electron transfer thermodynamics at constant potential is published in J. Phys. Chem. C!

Zhen, Saswata, Patrick, and Fabijan’s paper on Analytical Gradients for Nuclear–Electronic Orbital Time-Dependent Density Functional Theory: Excited-State Geometry Optimizations and Adiabatic Excitation Energies is published in J. Chem. Theory Comput. !

William and Robert’s paper on mechanistic insights about electrochemical proton-coupled electron transfer derived from a vibrational probe is published in J. Am. Chem. Soc.!

Patrick’s paper on electrocatalytic oxidation of alcohol with cobalt triphosphine complexes is published in ACS Catalyl.!

Fabijan’s paper on multicomponent unitary coupled cluster and equation-of-motion for quantum computation is published in J. Chem. Theory Comp.!