Quantum chemistry (Brown, D. A.)

Chemistry of atmospheric brown carbon.

Towards quantum chemistry on a quantum computer.

Exact first-principles calculations of molecular properties are currently intractable because their computational cost grows exponentially with both the number of atoms and basis set size. A solution is to move to a radically different model of computing by building a quantum computer, which is a device that uses quantum systems themselves to store and process data. Here we report the applicati...

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...

D - Brane Chemistry

We study several different kinds of bound states built from D-branes and orientifolds. These states are to atoms what branonium – the bound state of a brane and its anti-brane – is to positronium, inasmuch as they typically involve a light brane bound to a much heavier object with conserved charges which forbid the system's decay. We find the fully relativistic motion of a probe Dp ′-brane in t...