This review describes a multidimensional treatment of molecular recognition phenomena
involving aromatic rings in chemical and biological systems. It summarizes new results …

This review summarises recent advances in quantum chemical calculations of base-stacking
forces in nucleic acids. We explain in detail the very complex relationship between the gas …

The interplay between aromatic stacking and hydrogen bonding in nucleobases has been
investigated via high-level quantum chemical calculations. The experimentally observed …

Abstract Dieser Aufsatz beschreibt Phänomene der molekularen Erkennung von
aromatischen Ringen in chemischen und biologischen Systemen in einem …

We compare the performance of four recently developed DFT methods (MPW1B95,
MPWB1K, PW6B95, and PWB6K) and two previous, generally successful DFT methods …

Atomistic simulation of chemical systems is currently limited by the elementary description of
electrostatics that atomic point-charges offer. Unfortunately, a model of one point-charge for …

Through comparison with ab initio reference data, we have evaluated the performance of
various density functionals for describing π-π interactions as a function of the geometry …

The implementation of the effective fragment potential (EFP) method within the Q-CHEM
electronic structure package is presented. The EFP method is used to study noncovalent π …

Pseudouridine (Ψ) is the most common noncanonical nucleotide present in naturally
occurring RNA and serves a variety of roles in the cell, typically appearing where structural …

Electron affinities, ionization potentials, and redox potentials for DNA bases, base pairs, and
N-methylated derivatives are computed at the DFT/M06-2X/6-31++ G (d, p) level of theory …