We review the basics and the evolution of a powerful and widely applicable general
approach to the systematic reduction of computational burden in many-electron calculations …

We study theoretically the bound states of one and two boron atoms in the exohedral and
endohedral C 60 fullerene. The optimal position of one boron atom is found above the …

Unique features of the electronic structure and spectra of the C 60 (I h) fullerene and its ions
related to the icosahedral symmetry are discussed. The so-called'accidental'degeneracy of …

We have recently introduced a quantum mechanical polarizable force field (QMPFF) fitted
solely to high-level quantum mechanical data for simulations of biomolecular systems. Here …

Обсуждены уникальные особенности электронного строения и спектров фуллерена С
60 (I h) и его ионов, обусловленные икосаэдрической симметрией. Рассмотрены …

An explicitly polarizable force field based exclusively on quantum data is applied to
calculations of relative binding affinities of ligands to proteins. Five ligands, differing by …

On the basis of first-principles calculations of molecular electron structure, we discuss the
strategy of modifying the carbon-based materials in order to increase their capacity to bind …

The combination of NMR NOE, chemical shift, and J-coupling measurements with molar
rotation and circular dichroism (CD) determinations, including RI-DFT BP86/aug-cc-pVDZ …

We offer a new theoretical interpretation for the effect of enhanced electron density at the Be
7 nucleus encapsulated in fullerene C 60. Our ab initio Hartree-Fock calculations show that …

The authors have recently introduced a general, polarizable force field QMPFF fitted solely
to high-level quantum mechanical data for simulations of biomolecular systems. Here the …