Publications

Generalized Gradient Approximation Made Simple

Generalized gradient approximations (GGA's) for the exchange-correlation energy improve upon the local spin density (LSD) description of atoms, molecules, and solids. We present...

Molecular dynamics with coupling to an external bath

In molecular dynamics (MD) simulations the need often arises to maintain such parameters as temperature or pressure rather than energy and volume, or to impose gradients for stu...

Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

Generalized gradient approximations (GGA’s) seek to improve upon the accuracy of the local-spin-density (LSD) approximation in electronic-structure calculations. Perdew and Wang...

The american rheumatism association 1987 revised criteria for the classification of rheumatoid arthritis

Abstract The revised criteria for the classification of rheumatoid arthritis (RA) were formulated from a computerized analysis of 262 contemporary, consecutively studied patient...

Optical Constants of the Noble Metals

The optical constants $n$ and $k$ were obtained for the noble metals (copper, silver, and gold) from reflection and transmission measurements on vacuum-evaporated thin films at ...

Development and testing of a general amber force field

Abstract We describe here a general Amber force field (GAFF) for organic molecules. GAFF is designed to be compatible with existing Amber force fields for proteins and nucleic a...

Raman Spectrum of Graphite

Raman spectra are reported from single crystals of graphite and other graphite materials. Single crystals of graphite show one single line at 1575 cm−1. For the other materials ...

Accuracy of clinical diagnosis of idiopathic Parkinson's disease: a clinico-pathological study of 100 cases.

Few detailed clinico-pathological correlations of Parkinson's disease have been published. The pathological findings in 100 patients diagnosed prospectively by a group of consul...

Optical Properties and Electronic Structure of Amorphous Germanium

Abstract The optical constants of amorphous Ge are determined for the photon energies from 0.08 to 1.6 eV. From 0.08 to 0.5 eV, the absorption is due to k ‐conserving transition...

Systematic Evolution of Ligands by Exponential Enrichment: RNA Ligands to Bacteriophage T4 DNA Polymerase

High-affinity nucleic acid ligands for a protein were isolated by a procedure that depends on alternate cycles of ligand selection from pools of variant sequences and amplificat...

Subcommission on geochronology: Convention on the use of decay constants in geo- and cosmochronology

Dispersion and Absorption in Dielectrics I. Alternating Current Characteristics

The dispersion and absorption of a considerable number of liquid and dielectrics are represented by the empirical formula ε*−ε∞=(ε0−ε∞)/[1+(iωτ0)1−α]. In this equation, ε* is th...