502 citations · 655 across the 4 of their papers we have counts for
3 papers · 1 filter
Divining the Shape of Nascent Polymer Crystal Nuclei
Kyle Wm. Hall, Timothy W. Sirk, Simona Percec +2
We demonstrate that nascent polymer crystals (i.e., nuclei) are anisotropic entities, with neither spherical nor cylindrical geometry, in contrast to previous assumptions. In fact,…
Ab initio theory and modeling of water
Mohan Chen, Hsin-Yu Ko, Richard C. Remsing +8
Water is of the utmost importance for life and technology. However, a genuinely predictive ab initio model of water has eluded scientists. We demonstrate that a fully ab initio app…
X-ray absorption of liquid water by advanced ab initio methods
Zhaoru Sun, Mohan Chen, Lixin Zheng +7
Oxygen K-edge X-ray absorption spectra of liquid water are computed based on the configurations from advanced ab initio molecular dynamics simulations, as well as an electron excit…