Perspectives on Theoretical Chemistry

Christopher J. Cramer, Department of Chemistry, University of Minnesota.

Editorial - Fifty years of TCA.- Computational modeling of extended systems.- Nanoparticle morphology and aspect ratio effects in Ag/PVDF nanocomposites.- Toward ab initio refinement of protein X-ray crystal structures: interpreting and correlating structural fluctuations.- Conduction modulation of pi-stacked ethylbenzene wires on Si(100) with substituent groups.- Theoretical characterization of reaction dynamics in the gas phase and at interfaces.- Calculation of the zero-point energy from imaginary-time quantum trajectory dynamics in Cartesian coordinates.- Time-dependent wave packet propagation using quantum hydrodynamics.- Dynamics of collisions of hydroxyl radicals with fluorinated self-assembled monolayers.- A full-dimensional time-dependent wave packet study of the OH+CO - H+CO2 reaction.- Electronic structure theory: present and future challenges.- Electron correlation methods based on the random phase approximation.- Uniform electron gases.- Explicitly correlated wave functions: summary and perspective.- Theoretical chemistry: current applications to photochemistry and thermochemistry.- Electronically excited states and photodynamics: a continuing challenge.- Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges.- Negative energy states in relativistic quantum chemistry.- Fully relativistic theories and methods for NMR parameters.- Exact decoupling of the relativistic Fock operator.