Lipid nanoparticles (LNPs) play an important role in mRNA vaccines against COVID-19. In
addition, many preclinical and clinical studies, including the siRNA-LNP product, Onpattro® …

Jaguar is an ab initio quantum chemical program that specializes in fast electronic structure
predictions for molecular systems of medium and large size. Jaguar focuses on …

This review highlights the past six year advances in the blossoming field of cucurbit [n] uril
chemistry. Because of their exceptional recognition properties in aqueous medium, these …

This paper reviews several p K a calculation strategies that are commonly used in aqueous
acidity predictions. Among those investigated were the direct or absolute method, the proton …

There is increasing evidence that cyclic and linear carbonates, commonly used solvents in
Li ion battery electrolytes, are unstable in the presence of superoxide and thus are not …

We review the literature on the use of computational methods to study the reactions between
carbon dioxide and aqueous organic amines used to capture CO2 prior to storage, reuse, or …

In this paper we assess the accuracy of the B3LYP, X3LYP, and newly developed M06-L,
M06-2X, and M06 functionals to predict the binding energies of neutral and charged water …

Magnetic resonance (MR) is a powerful technique for noninvasively probing molecular
species in vivo but suffers from low signal sensitivity. Saturation transfer (ST) MRI …

We consider the conformational flexibility of molecules and its implications for micro-and
macro-p K a. The corresponding formulas are derived and discussed against the …

Acid dissociation constants, or pKa values, are essential for understanding many
fundamental reactions in chemistry. These values reveal the deprotonation state of a …