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Although density functional theory is widely used in the computational chemistry community, the most popular density functional… Expand An algorithm is presented for carrying out decomposition of electronic charge density into atomic contributions. As suggested by… Expand The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta… Expand Generalized gradient approximations (GGA’s) for the exchange-correlation energy improve upon the local spin density (LSD… Expand The parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described. Parameters for… Expand From the Publisher:
Artificial "neural networks" are now widely used as flexible models for regression classification… Expand Abstract Procedures to define boundary conditions for Navier-Stokes equations are discussed. A new formulation using… Expand Abstract Stochastic substitution, the Gibbs sampler, and the sampling-importance-resampling algorithm can be viewed as three… Expand Pseudoreplication is defined. as the use of inferential statistics to test for treatment effects with data from experiments where… Expand Plane turbulent mixing between two streams of different gases (especially nitrogen and helium) was studied in a novel apparatus… Expand