What I like about Hückel theory

What I talk about when I talk about health law.

Pharmacophore annotation using extended Hückel theory

Pharmacophore models play an essential role in drug discovery. Generating pharmacophore models which encode accurate molecular recognition features are highly dependent on properly defined annotations. Simplistic or ill-defined pharmacophore annotations which do not capture subtle electronic or geometric effects lead to many inaccuracies. SMARTS patterns which are often used to specify annotati...

What I think when I think about treebanks

In this opinion piece, I present four somewhat controversial suggestions for the design of future treebanks: a) Treebanks should be based on adversarial samples, rather than pseudorepresentative samples. b) Treebanks should include multiple splits of the data, rather than just a single split, as in most treebanks today. c) They should include multiple annotations of each sentence, whenever poss...

Density fluctuations in an electrolyte from generalized Debye-Hückel theory.

Near-critical thermodynamics in the hard-sphere (1, 1) electrolyte is well described, at a classical level, by Debye-Hückel (DH) theory with s1, 2d ion pairing and dipolar-pair-ionic-fluid coupling. But DH-based theories do not address density fluctuations. Here density correlations are obtained by functional differentiation of DH theory generalized to nonuniform densities of various species. T...

Classical Cooperative Theory I: Core-Like Concepts

Pure bargaining games discussed in the previous two lectures are a special case of n-person cooperative games. In the general setup coalitions other than the grand coalition matter as well. The primitive is the coalitional form (or, "coalitional function", or "characteristic form"). The primitive can represent many different things, e.g., a simple voting game where we associate to a winning coa...