Author

T. Head-Gordon

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Open access Oct 2026

Intrinsic physicochemical activity at microplastic–water interfaces

Plastics have become an integral part of our modern society, largely because they are generally regarded as chemically inert under normal circumstances. However, plastics fragmented into microplastics (less than 5 mm in size) have recently raised significant public concerns, and have been detected widely across ecosyst...

Nai-Xin Qian, Ruo-Qi Zhao, Kwing Yeung Chan et al. · Nature · 0 citations

Open access Sep 2026

Using energy decomposition analysis from correlated wavefunction theory to characterize a range of hydrogen, halogen, and tetrel bonds: the relative importance of electrostatics, charge-transfer and polarization.

Second-order Møller-Plesset theory (MP2) is the simplest wavefunction-based treatment of electron correlation and is a good compromise between accuracy and efficiency for evaluating the strength of many non-covalent intermolecular interactions. It has also been improved in accuracy and robustness by regularized methods...

Heng-Yuan Shen, Zhen-Ling Wang, Kevin Ikeda et al. · Physical Chemistry, Chemical... · 0 citations