The results of an ab initio post Hartree− Fock study of the molecular structures, relative
stabilities, and mechanisms of intermolecular proton transfer in isolated, mono-and …

Empirical force fields seek to relate the configuration of a set of atoms to its energy, thus
yielding the forces governing its dynamics, using classical physics rather than more …

A polarizable force field for nucleic acid bases based on the classical Drude oscillator model
is presented. Parameter optimization was performed to reproduce crystallographic …

Ultraviolet photoelectron spectroscopy has beenemployed to investigate the electronic
structure and gas-phase tautomerism of hypoxanthine, guanine, and of several different …

Energy of interaction between nitrogen bases of nucleic acids has been calculated as a
function of parameters determining the mutual position of two bases. Refined atom-atom …

The preparation, crystal structure and 1 H NMR spectrum of cis-diamminebis (9-
ethylguanine-N 7) platinum (II) dichloride trihydrate, I and the crystal structure of cis …

An experimental study of the electron‐density distribution ρ (r) in an angiotensin II receptor
antagonist 1 has been made on the basis of single‐crystal X‐ray diffraction data collected at …

Hydration properties of individual nucleic acid bases were calculated and compared with the
available experimental data. Three sets of classical potential functions (PF) used in …

Design, fabrication, and properties of macroscale supramolecular fibers consisted of fully
hydrogen-bonded pseudo-polymer chainsElectronic supplement ... - Chemical Communications …

The preparation, the crystal structure determination of two modifications, and the solution
behavior of the mixed nucleobase complex trans-[Pt (NH3) 2 (1-MeC-N3)(9-EtGH …