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Dispersion and Absorption in Dielectrics I. Alternating Current Characteristics
The dispersion and absorption of a considerable number of liquid and dielectrics are represented by the empirical formula ε*−ε∞=(ε0−ε∞)/[1+(iωτ0)1−α]. In this equation, ε* is th...
The Cambridge Structural Database
The Cambridge Structural Database (CSD) contains a complete record of all published organic and metal–organic small-molecule crystal structures. The database has been in operati...
THE CONSTITUTION AND FUNDAMENTAL PROPERTIES OF SOLIDS AND LIQUIDS. PART I. SOLIDS.
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTTHE CONSTITUTION AND FUNDAMENTAL PROPERTIES OF SOLIDS AND LIQUIDS. PART I. SOLIDS.Irving LangmuirCite this: J. Am. Chem. Soc. 1916, 3...
Avogadro: an advanced semantic chemical editor, visualization, and analysis platform
Avogadro offers a semantic chemical builder and platform for visualization and analysis. For users, it offers an easy-to-use builder, integrated support for downloading from com...
Natural population analysis
A method of ‘‘natural population analysis’’ has been developed to calculate atomic charges and orbital populations of molecular wave functions in general atomic orbital basis se...
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
A new implementation of the conductor-like screening solvation model (COSMO) in the GAUSSIAN94 package is presented. It allows Hartree−Fock (HF), density functional (DF) and pos...
Iterative minimization techniques for<i>ab initio</i>total-energy calculations: molecular dynamics and conjugate gradients
This article describes recent technical developments that have made the total-energy pseudopotential the most powerful ab initio quantum-mechanical modeling method presently ava...
Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, <i>Z</i>=11–18
Contracted Gaussian basis sets for molecular calculations are derived from uncontracted (12,8) and (12,9) sets for the neutral second row atoms, Z=11–18, and for the negative io...
Fully optimized contracted Gaussian basis sets for atoms Li to Kr
Various contracted Gaussian basis sets for atoms up to Kr are presented which have been determined by optimizing atomic self-consistent field ground state energies with respect ...