Practical challenges in simulating quantum systems on classical computers have been
widely recognized in the quantum physics and quantum chemistry communities over the …

Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …

Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …

London dispersion, which constitutes the attractive part of the famous van der Waals
potential, has long been underappreciated in molecular chemistry as an important element …

A density functional theory (DFT) based composite electronic structure approach is
proposed to efficiently compute structures and interaction energies in large chemical …

The field of organometallic catalysis has attracted considerable interest from both academia
and industry due to its broad applications in synthetic transformations. Pd, Ni, Rh, and Ir …

With recent advances in electronic structure methods, first-principles calculations of
electronic response properties, such as linear and nonlinear polarizabilities, have become …

A semi-empirical counterpoise-type correction for basis set superposition error (BSSE) in
molecular systems is presented. An atom pair-wise potential corrects for the inter-and intra …

We present a perspective on the use of diffuse basis functions for electronic structure
calculations by density functional theory and wave function theory. We especially emphasize …

Chemical bonding usually does not affect inner shells of atoms. Atomic contributions from
the valence shell, however, may contract or expand and be polarized depending on the …