Open Chemistry, JupyterLab , REST , and quantum chemistry

Open access and medicinal chemistry

Chemistry Central is a new open access website for chemists publishing peer-reviewed research in chemistry from a range of open access journals. A new addition, Chemistry Central Journal, will cover all of chemistry and will be broken down into discipline-specific sections, and Im delighted that Medicinal Chemistry will be a key discipline in this new journal.

Open access and open source in chemistry

Scientific data are being generated and shared at ever-increasing rates. Two new mechanisms for doing this have developed: open access publishing and open source research. We discuss both, with recent examples, highlighting the differences between the two, and the strengths of both.

A modern solvation theory: quantum chemistry and statistical chemistry.

This perspective highlights recent developments in the field of statistical mechanics for molecular liquids, i.e. the integral equation (IE) theory, especially focusing on hybrid approaches incorporating quantum chemistry and IE theory. The electronic structure of solvated molecules is characterized, followed by recent developments and applications. The latter includes for some specific systems...

Orbitals in Quantum Chemistry

Orbitals, on the one hand, are often considered as auxiliary quantities without physical meaning for various reasons. Slater determinants, e.g., Hartree-Fock or Kohn-Sham determinants, are invariant with respect to unitary transformations of the occupied orbitals. Within densityfunctional theory (DFT) orbitals frequently are considered as quantities that merely generate the electron density but...

Schrodinger Equation and Quantum Chemistry