Publications

The Chemistry and Applications of Metal-Organic Frameworks

Background Metal-organic frameworks (MOFs) are made by linking inorganic and organic units by strong bonds (reticular synthesis). The flexibility with which the constituents’ ge...

The influence of polarization functions on molecular orbital hydrogenation energies

Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules

Two extended basis sets (termed 5–31G and 6–31G) consisting of atomic orbitals expressed as fixed linear combinations of Gaussian functions are presented for the first row atoms...

Electron affinities of the first-row atoms revisited. Systematic basis sets and wave functions

The calculation of accurate electron affinities (EAs) of atomic or molecular species is one of the most challenging tasks in quantum chemistry. We describe a reliable procedure ...

Definition, diagnosis and classification of diabetes mellitus and its complications. Part 1: diagnosis and classification of diabetes mellitus. Provisional report of a WHO Consultation

The classification of diabetes mellitus and the tests used for its diagnosis were brought into order by the National Diabetes Data Group of the USA and the second World Health O...

The Cost of Capital, Corporation Finance and the Theory of Investment

The potential advantages of the market-value approach have long been appreciated; yet analytical results have been meager. What appears to be keeping this line of development fr...

[57] Sequencing end-labeled DNA with base-specific chemical cleavages

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

The parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described. Parameters for both torsional and nonbonded energetics have be...

Mining association rules between sets of items in large databases

We are given a large database of customer transactions. Each transaction consists of items purchased by a customer in a visit. We present an efficient algorithm that generates a...

The General Theory of Employment, Interest and Money.

Note on an Approximation Treatment for Many-Electron Systems

A perturbation theory is developed for treating a system of n electrons in which the Hartree-Fock solution appears as the zero-order approximation. It is shown by this developme...

All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins

New protein parameters are reported for the all-atom empirical energy function in the CHARMM program. The parameter evaluation was based on a self-consistent approach designed t...