Computational chemistry, Vol. 9 reviews of current trends (World Scientific, 2005)
Includes bibliographical references and indexes
Molecular electronics with gaussian98/03 -- Molecular dynamics simulations of single molecule 47 atomic force microscope experiments -- Molecular dynamics simulations of a molecular 85 electronics device: The nanoCell -- Computation of excited state potential energy surfaces 121 via linear response theories based on state specific multi-reference coupled electron-pair approximation like methods -- Modelling of Anisotropic exchange coupling in 153 rare-earth-transition-metal pairs: applications to Yb3+-Mn2+ and Yb3+-Cr3+ halide clusters and implications to the light up-conversion -- Is a Dihydrogen bond a unique phenomenon?
Vast progress in the area of computational chemistry has been achieved in the last decade. Theoretical methods such as quantum mechanics, molecular dynamics and statistical mechanics have been successfully used to characterize chemical systems and to design new materials, drugs and chemicals. The reviews presented in this volume discuss the current advances in computational methodologies and their applications. The areas covered include materials science, nanotechnology, inorganic and biological systems. The major thrust of the book is to bring timely overviews of new findings and methods appl