In the past two decades, the density matrix renormalization group (DMRG) has emerged as
an innovative new method in quantum chemistry relying on a theoretical framework very …

Modern vibrational spectroscopy is more than just an analytical tool. Information about the
electronic structure of a molecule, the strength of its bonds, and its conformational flexibility …

The theory and first implementation of a vibrational coupled cluster VCC method for
calculations of the vibrational structure of molecules is presented. Different methods for …

We present a novel formulation of the vibrational density matrix renormalization group
(vDMRG) algorithm tailored to strongly anharmonic molecules described by general, high …

Quantum computing has been attracting public attention recently. This interest is driven by
the advancements in hardware, software, and algorithms required for its successful usage …

We explored the hypothesis that on the nanoscale level, acids and bases might exhibit
different behavior than in bulk solution. Our study system consisted of sulfuric acid, formic …

This perspective addresses selected recent developments in the theoretical calculation of
vibrational spectra, energies, wave functions and properties. The theoretical foundation and …

The paper describes methods and fast computational algorithm for building effective
Hamiltonians in molecular physics using perturbative approach. Separations of fast and …

The accuracy and convergence of a series of commonly used split-valence electronic basis
sets are systematically investigated for the anharmonic molecular vibrational spectroscopic …

We present a new iterative scheme for potential energy surface (PES) construction, which
relies on both physical information and information obtained through statistical analysis. The …