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physics.chem-ph2021
Cavity-Modulated Proton Transfer Reactions
Fabijan Pavošević, Sharon Hammes-Schiffer, Angel Rubio +1
Proton transfer is ubiquitous in many fundamental chemical and biological processes, and the ability to modulate and control the proton transfer rate would have a major impact on n…
physics.chem-ph2021
Analytical Gradients for Nuclear-Electronic Orbital Time-Dependent Density Functional Theory: Excited State Geometry Optimizations and Adiabatic Excitation Energies
Zhen Tao, Saswata Roy, Patrick E. Schneider +2
The computational investigation of photochemical processes often entails the calculation of excited state geometries, energies, and energy gradients. The nuclear-electronic orbital…