Preface: Physical control of chemical reactivity

Coherent Control of Physical and Chemical Processes

The method of coherent control allows one to exploit classical and quantum-mechanical interferences to control the dynamics of atomic, molecular, and solid-state systems, and to drive them into novel, non-equilibrium states. This technique has been widely applied to control both electronic and vibrational degrees of freedom in a variety of systems. Typically, a sequence of femtosecond pulses ex...

Chemical control of the photochromic reactivity of diarylethene derivatives.

Photochemically inactive diarylethene derivatives having a N-(O-hydroxyphenyl) group underwent photochromic reaction when they were esterified by the addition of acetic anhydride.

SOLVENT EFFECTS AND CHEMICAL REACTIVITY Understanding Chemical Reactivity

This chapter reviews the theoretical background for continuum models of solvation, recent advances in their implementation, and illustrative examples of their use. Continuum models are the most efficient way to include condensed-phase effects into quantum mechanical calculations, and this is typically accomplished by the using self-consistent reaction field (SCRF) approach for the electrostatic...

PREFACE

Interactive chemical reactivity exploration.

Elucidating chemical reactivity in complex molecular assemblies of a few hundred atoms is, despite the remarkable progress in quantum chemistry, still a major challenge. Black-box search methods to find intermediates and transition-state structures might fail in such situations because of the high-dimensionality of the potential energy surface. Here, we propose the concept of interactive chemic...