A new mixing of Hartree–Fock and local density-functional theories
Previous attempts to combine Hartree–Fock theory with local density-functional theory have been unsuccessful in applications to molecular bonding. We derive a new coupling of th...
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1,102 publications
A Fast Learning Algorithm for Deep Belief Nets
We show how to use “complementary priors” to eliminate the explaining-away effects that make inference difficult in densely connected belief nets that have many hidden layers. U...
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...
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...
Exchange and Power in Social Life.
In his landmark study of exchange and power in social life, Peter M. Blau contributes to an understanding of social structure by analyzing the social processes that govern the r...
A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
Abstract: We present the derivation of a new molecular mechanical force field for simulating the structures, conformational energies, and interaction energies of proteins, nucle...
A Simple, Positive Semi-Definite, Heteroskedasticity and AutocorrelationConsistent Covariance Matrix
This paper describes a simple method of calculating a heteroskedasticity and autocorrelation consistent covariance matrix that is positive semi-definite by construction. It also...
Knowledge of the Firm, Combinative Capabilities, and the Replication of Technology
How should we understand why firms exist? A prevailing view has been that they serve to keep in check the transaction costs arising from the self-interested motivations of indiv...
Structure, function and diversity of the healthy human microbiome
Studies of the human microbiome have revealed that even healthy individuals differ remarkably in the microbes that occupy habitats such as the gut, skin and vagina. Much of this...
Photocatalysis on TiO2 Surfaces: Principles, Mechanisms, and Selected Results
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTPhotocatalysis on TiO2 Surfaces: Principles, Mechanisms, and Selected ResultsAmy L. Linsebigler, Guangquan Lu, and John T. Yates Jr.C...