A new trick for modeling molecules with quantum accuracy takes a step toward revealing the equation at the center of a ...

Covalent organic frameworks (COFs) have been hailed as next-generation materials for capturing water from air, powering ...

INTRODUCTION: Density functional theory (DFT) is a widely used method for calculating the electronic properties of materials. The method is based on the idea of approximating the many-electron wave ...

The paper explores in detail the intricate relationship between the results of the quantum-chemical calculations and the approximations they rely upon. When chemists want (or need) to include some ...

Scientists reveal for the first time the atomic structure of liquid carbon, key to exoplanets and nuclear fusion.

A review of previous attempts to test hypotheses derived from the functional theory of stratification suggests that to test the theory as formulated by Davis and Moore, the unit of analysis must be ...

Power functional theory is a new approach that makes it possible to describe precisely the dynamics of many-particle systems over time. Physicists at the University of Bayreuth are among the ...

Density functional theory (DFT) is a widely used computational method for carrying out quantum calculations in chemistry, materials science, and biology research. Despite its enormous popularity and ...

Chemists use density functional theory (DFT) to accurately approximate the exact properties—like free energies—of molecules or materials in a reasonable amount of time. The method is widely used even ...

The British Journal of Sociology, Vol. 35, No. 1 (Mar., 1984), pp. 1-18 (18 pages) The equilibrium model has long been used in sociology. It has been especially prominent in structural-functional ...