There have been important developments in the last decade: computers are faster and more powerful, code features are enhanced and more efficient, and larger molecules can be studied — not only in vacuum but also in a solvent or in crystal. Researchers are using new techniques to study larger systems and obtain more accurate results. This is impetus for the development of more efficient methods based on the first-principle multi-level simulations appropriate for complex species.

Among the cutting-edge methods and studies reviewed in this decennial volume of the series are the Density Functional Theory (DFT) method, vibrational electron energy loss spectroscopy (EELS), computational models of the reaction rate theory, the nuclear magnetic resonance triplet wavefunction model (NMRTWM) and biological reactions that benefit from computational studies.

Contents:

• One-Electron Equations for Embedded Electron Density: Challenge for Theory and Practical Payoffs in Multi-Level Modeling of Complex Polyatomic Systems (T A Wesolowski)
• Density-Functional Based Investigation of Molecular Magnets (M R Pederson et al.)
• Vibrational Spectra by Electron Impact: Theoretical Models for Intensities (P Cársky & R Curík)
• Theoretical Description of the Kinetics of Gas-Phase Reactions Important in Atmospheric Chemistry (J T Jodkowski)
• Predicting and Understanding the Signs of One- and Two-Bond Spin-Spin Coupling Constants across X-H-Y Hydrogen Bonds (J E Del Bene & J Elguero)
• Towards the Elucidation of the Activation of Cisplatin in Anticancer Treatment (J V Burda et al.)

“… constitutes convincing proof of steady progress in developing computational chemistry methodology … excellent reading material for a wide range of readers.”

“A good balance between chapters that focus on theory and chapters that focus on applications. The theoretical developments discussed here are of general interest to practitioners of computational chemistry.”