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Solvent Fluctuations Enable Photoionization of Aqueous Nitrite Microdroplets
Brandon J. Wallace, Eric R. Heller, Alex Prophet +4
Nitrite photochemistry in atmospheric aerosols and natural waters is a major source of hydroxyl radicals and reactive nitrogen oxides. Contrary to the prevailing view that in the e…
Field-driven Ion Pairing Dynamics in Concentrated Electrolytes
Seokjin Moon, David T. Limmer
We investigate ion pairing dynamics in electrolytes driven far from equilibrium using molecular simulations and nonequilibrium rate theory. Focusing on 0.5 M in w…
Solvent Effects on Triplet Yields in BODIPY-Based Photosensitizers
Leonardo Coello Escalante, Thomas P. Fay, David T. Limmer
We employ molecular dynamics simulations and quantum rate theories to elucidate the complex condensed-phase dynamics underpinning triplet-state formation in organic photosensitizer…
Spin Polarization from Circularly Polarized Light Induced Charge Transfer
Sindhana Pannir-Sivajothi, David T. Limmer
We show how a spin polarization can be generated through the photo-induced electron transfer of an achiral donor-acceptor complex following chiral light excitation. In particular,…
Nonadiabatic force matching for alchemical free-energy estimation
Jorge L. Rosa-Raíces, David T. Limmer
We propose a method to compute free-energy differences from nonadiabatic alchemical transformations using flow-based generative models. The method, nonadiabatic force matching, hin…
A theory for diffusion-controlled reactions within nonequilibrium steady states
Seokjin Moon, David T. Limmer
We study diffusion-controlled processes in nonequilibrium steady states, where standard rate theory assumptions break down. Using transition path theory, we generalize the relation…