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...
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814 publications
Economic Action and Social Structure: The Problem of Embeddedness
How behavior and institutions are affected by social relations is one of the classic questions of social theory. This paper concerns the extent to which economic action is embed...
A resource‐based view of the firm
Abstract The paper explores the usefulness of analysing firms from the resource side rather than from the product side. In analogy to entry barriers and growth‐share matrices, t...
Numerical Heat Transfer and Fluid Flow
The Special Issue "Numerical Heat Transfer and Fluid Flow 2022" contains scientific articles on experiments and simulations of heat transfer in compressible and incompressible f...
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...
Array programming with NumPy
Array programming provides a powerful, compact and expressive syntax for accessing, manipulating and operating on data in vectors, matrices and higher-dimensional arrays. NumPy ...
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...