Publications

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

A new approach to the construction of first-principles pseudopotentials is described. The method allows transferability to be improved systematically while holding the cutoff ra...

Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells

Two organolead halide perovskite nanocrystals, CH(3)NH(3)PbBr(3) and CH(3)NH(3)PbI(3), were found to efficiently sensitize TiO(2) for visible-light conversion in photoelectroche...

<i>Ab initio</i>molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium

We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-tem...

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...

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

van der Waals Volumes and Radii

ADVERTISEMENT RETURN TO ISSUEArticleNEXTvan der Waals Volumes and RadiiA. BondiCite this: J. Phys. Chem. 1964, 68, 3, 441–451Publication Date (Print):March 1, 1964Publication Hi...

The Knowledge-Creating Company

Abstract How has Japan become a major economic power, a world leader in the automotive and electronics industries? What is the secret of their success? The consensus has been th...

A Simple, Positive Semi-Definite, Heteroskedasticity and Autocorrelation Consistent 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...

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...

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...

Global, regional, and national incidence, prevalence, and years lived with disability for 354 diseases and injuries for 195 countries and territories, 1990–2017: a systematic analysis for the Global Burden of Disease Study 2017

The Global Burden of Diseases, Injuries, and Risk Factors Study 2017 (GBD 2017) includes a comprehensive assessment of incidence, prevalence, and years lived with disability (YL...