Preparation of Graphitic Oxide
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTPreparation of Graphitic OxideWilliam S. Hummers Jr. and Richard E. OffemanCite this: J. Am. Chem. Soc. 1958, 80, 6, 1339Publication ...
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Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems
An N⋅log(N) method for evaluating electrostatic energies and forces of large periodic systems is presented. The method is based on interpolation of the reciprocal space Ewald su...
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
We present two new hybrid meta exchange- correlation functionals, called M06 and M06-2X. The M06 functional is parametrized including both transition metals and nonmetals, where...
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
Gaussian basis sets of quadruple zeta valence quality for Rb-Rn are presented, as well as bases of split valence and triple zeta valence quality for H-Rn. The latter were obtain...
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseu...
A New Equation to Estimate Glomerular Filtration Rate
National Institute of Diabetes and Digestive and Kidney Diseases.
Accurate and simple analytic representation of the electron-gas correlation energy
We propose a simple analytic representation of the correlation energy ${\mathrm{\ensuremath{\varepsilon}}}_{\mathit{c}}$ for a uniform electron gas, as a function of density par...
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...
Matrix Analysis
Linear algebra and matrix theory are fundamental tools in mathematical and physical science, as well as fertile fields for research. This new edition of the acclaimed text prese...