Density-functional thermochemistry. III. The role of exact exchange
Despite the remarkable thermochemical accuracy of Kohn–Sham density-functional theories with gradient corrections for exchange-correlation [see, for example, A. D. Becke, J. Che...
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Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
Abstract A new density functional (DF) of the generalized gradient approximation (GGA) type for general chemistry applications termed B97‐D is proposed. It is based on Becke's p...
<i>VESTA 3</i> for three-dimensional visualization of crystal, volumetric and morphology data
VESTA is a three-dimensional visualization system for crystallographic studies and electronic state calculations. It has been upgraded to the latest version, VESTA 3 , implement...
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...
Toward reliable density functional methods without adjustable parameters: The PBE0 model
We present an analysis of the performances of a parameter free density functional model (PBE0) obtained combining the so called PBE generalized gradient functional with a predef...
The Chemistry and Applications of Metal-Organic Frameworks
Background Metal-organic frameworks (MOFs) are made by linking inorganic and organic units by strong bonds (reticular synthesis). The flexibility with which the constituents’ ge...
Physical chemistry of surfaces
Capillarity. The Nature and Thermodynamics of Liquid Interfaces. Surface Films on Liquid Substrates. Electrical Aspects of Surface Chemistry. Long--Range Forces. Surfaces of Sol...
Room-Temperature Ionic Liquids. Solvents for Synthesis and Catalysis
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTRoom-Temperature Ionic Liquids. Solvents for Synthesis and CatalysisThomas WeltonView Author Information Department of Chemistry, Imp...
Triblock Copolymer Syntheses of Mesoporous Silica with Periodic 50 to 300 Angstrom Pores
Use of amphiphilic triblock copolymers to direct the organization of polymerizing silica species has resulted in the preparation of well-ordered hexagonal mesoporous silica stru...
A new family of mesoporous molecular sieves prepared with liquid crystal templates
ADVERTISEMENT RETURN TO ISSUEPREVarticleNEXTA new family of mesoporous molecular sieves prepared with liquid crystal templatesJ. S. Beck, J. C. Vartuli, W. J. Roth, M. E. Leonow...