Semiempirical (SE) methods can be derived from either Hartree–Fock or density functional
theory by applying systematic approximations, leading to efficient computational schemes …

Recent successes and failures of the application of 'enhanced'semiempirical QM (SQM)
methods are reviewed in the light of the benefits and backdraws of adding dispersion (D) …

The standard self-consistent-charge density-functional-tight-binding (SCC-DFTB) method
(Phys. Rev. B 1998, 58, 7260) is derived by a second-order expansion of the density …

Semiempirical methods could offer a feasible compromise between ab initio and empirical
approaches for the calculation of large molecules with biological relevance. A key problem …

Computational modeling of biological systems is a rapidly evolving field that calls for
methods that are able to allow for extensive sampling with systems consisting of thousands …

Two new semiempirical methods employing a Pairwise Distance Directed Gaussian
modification have been developed: PDDG/PM3 and PDDG/MNDO; they are easily …

A method is presented for the efficient evaluation of long-range electrostatic forces in
combined quantum mechanical and molecular mechanical (QM/MM) calculations of periodic …

The microscopic behavior of water under different conditions and in different environments
remains the subject of intense debate. A great number of the controversies arise due to the …

A semiempirical AM1/d Hamiltonian is developed to model phosphoryl transfer reactions
catalyzed by enzymes and ribozymes for use in linear-scaling calculations and combined …

In this paper, the intermolecular structural study asserted by the vibrational analysis in the
stretch frequencies of hydrogen bonds (π⋯ H) and dihydrogen bonds (H− δ⋯ H+ δ) have …