Theoretical Chemistry Accounts

Ab initio and density functional studies on the structure and vibrational spectra of 2-hydroxy-1,4-naphthoquinone-1-oxime derivatives

Water-catalyzed isomerization of the glycine radical cation. From hydrogen-atom transfer to proton-transport catalysis

Can STO basis sets do a good job in evaluating molecular electromagnetic properties? I. First hyperpolarizability of H2O, CH4, and NH3 according to the TDHF theory

Caffeine interactions with nucleic acids. Molecular mechanics calculations of model systems for explanation of mechanisms of biological actions

Bernd A. Hess (ed): Relativistic Effects in Heavy-Element Chemistry and Physics

Atomic and molecular energies as functionals of the electrostatic potential

An averaged solvent electrostatic potential from molecular dynamics study of the anomeric equilibrium of D-xylose in aqueous solution

An approach to reaction path branching using valley?ridge inflection points of potential-energy surfaces

An application of second-order n-electron valence state perturbation theory to the calculation of excited states

Achieving linear-scaling computational cost for the polarizable continuum model of solvation

Accurate energies calculated by empirical corrections to the local spin density approximation

Accuracy of geometries: influence of basis set, exchange?correlation potential, inclusion of core electrons, and relativistic corrections