295 citations · 1.1k across the 15 of their papers we have counts for
16 papers
Density-Functionalized QM/MM Delivers Chemical Accuracy For Solvated Systems
Xin Chen, Jessica Martinez, Xuecheng Shao +4
We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsyste…
Vapor-liquid equilibrium of water with the MB-pol many-body potential
Maria Carolina Muniz, Thomas E. Gartner, Marc Riera +4
Among the many existing molecular models of water, the MB-pol many-body potential has emerged as a remarkably accurate model, capable of reproducing thermodynamic, structural, and…
Near- and long-term quantum algorithmic approaches for vibrational spectroscopy
Nicolas P. D. Sawaya, Francesco Paesani, Daniel P. Tabor
Determining the vibrational structure of a molecule is central to fundamental applications in several areas, from atmospheric science to catalysis, fuel combustion modeling, bioche…
Modeling spontaneous charge transfer at metal/organic hybrid heterostructures
V. Ongun Özçelik, Yingmin Li, Wei Xiong +1
Hybrid materials are crucial in photovoltaics where the overall efficiency of the heterostructure is closely related to the level of charge transfer at the interface. Here, using v…
Water is not a Dynamic Polydisperse Branched Polymer
Teresa Head-Gordon, Francesco Paesani
The contributed paper by Naserifar and Goddard reports that their RexPoN water model under ambient conditions simulates liquid water as a dynamic polydisperse branched polymer, whi…
Electron-hole theory of the effect of quantum nuclei on the x-ray absorption spectra of liquid water
Zhaoru Sun, Lixin Zheng, Mohan Chen +3
Electron-hole excitation theory is used to unveil the role of nuclear quantum effects on the X-ray absorption spectral signatures of water, whose structure is computed via path-int…