Challenges for Rechargeable Li Batteries
The challenges for further development of Li rechargeable batteries for electric vehicles are reviewed. Most important is safety, which requires development of a nonflammable el...
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5,104 publications
Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites
Perovskite Photovoltaics For many types of low-cost solar cells, including those using dye-sensitized titania, performance is limited by low open-circuit voltages. Lee et al. (p...
Exact stochastic simulation of coupled chemical reactions
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTExact stochastic simulation of coupled chemical reactionsDaniel T. GillespieCite this: J. Phys. Chem. 1977, 81, 25, 2340–2361Publicat...
Raman Spectrum of Graphite
Raman spectra are reported from single crystals of graphite and other graphite materials. Single crystals of graphite show one single line at 1575 cm−1. For the other materials ...
Titanium Dioxide Nanomaterials: Synthesis, Properties, Modifications, and Applications
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTTitanium Dioxide Nanomaterials: Synthesis, Properties, Modifications, and ApplicationsXiaobo Chen and Samuel S. MaoView Author Inform...
The Cambridge Structural Database: a quarter of a million crystal structures and rising
The Cambridge Structural Database (CSD) now contains data for more than a quarter of a million small-molecule crystal structures. The information content of the CSD, together wi...
Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules
An extended basis set of atomic functions expressed as fixed linear combinations of Gaussian functions is presented for hydrogen and the first-row atoms carbon to fluorine. In t...
Graphene and Graphene Oxide: Synthesis, Properties, and Applications
Abstract There is intense interest in graphene in fields such as physics, chemistry, and materials science, among others. Interest in graphene's exceptional physical properties,...
ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB
Molecular mechanics is powerful for its speed in atomistic simulations, but an accurate force field is required. The Amber ff99SB force field improved protein secondary structur...
An all-electron numerical method for solving the local density functional for polyatomic molecules
A method for accurate and efficient local density functional calculations (LDF) on molecules is described and presented with results. The method, Dmol for short, uses fast conve...