Since the introduction of the fragment molecular orbital method 20 years ago, fragment-
based approaches have occupied a small but growing niche in quantum chemistry. These …

Nuclear quantum effects such as zero point energy play a critical role in computational
chemistry and often are included as energetic corrections following geometry optimizations …

Density‐functional approximations developed in the past decade necessitate the use of
quadrature grids that are far more dense than those required to integrate older generations …

The many-body expansion lies at the heart of numerous fragment-based methods that are
intended to sidestep the nonlinear scaling of ab initio quantum chemistry, making electronic …

The ability of ceria to break H2 in the absence of noble metals has prompted a number of
studies because of its potential applications in many technological fields. Most of the …

The tremendous development of hardware and software is constantly increasing the role of
quantum chemical (QC) computations in the assignment and interpretation of experimental …

It was recently demonstrated that scatterometry-based metrology has the capability to
perform high-throughput metrology on large-area nanopatterned surfaces. However, the …

Graphene/polythiophene composites are widely used in a variety of optoelectronic devices
and applications, eg, as electrode materials in capacitors and solar cells, but the detailed …

The many-body expansion (MBE) and its extension to overlapping fragments, the
generalized (G) MBE, constitute the theoretical basis for most fragment-based approaches …

In constructing finite models of enzyme active sites for quantum-chemical calculations,
atoms at the periphery of the model must be constrained to prevent unphysical …