Computational chemistry : reviews of current trends. Vol. 9 / editor, Jerzy Leszczynski.

Format:

Book

Contributor:

Leszczynski, Jerzy, 1949-

Language:

English

Subjects (All):

Chemistry--Mathematics.

Chemistry.

Physical Description:

1 online resource (258 p.)

Edition:

1st ed.

Place of Publication:

Hackensack, N.J. : World Scientific, 2005.

Language Note:

English

Summary:

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

Contents:

PREFACE; CONTENTS; Chapter 1: Molecular Electronics with Gaussian98/03; Chapter 2: Molecular Dynamics Simulations of Single Molecule Atomic Force Microscope Experiments; Chapter 3: Molecular Dynamics Simulations of a Molecular Electronics Device: The NanoCell; Chapter 4: Computation of Excited State Potential Energy Surfaces via Linear Response Theories Based on State Specific Multi-Reference Coupled Electron-Pair Approximation Like Methods

Chapter 5: Modelling of Anisotropic Exchange Coupling in Rare-Earth -Transition-Metal Pairs: Applications to Yb3+-Mn2+ and Yb3+-Cr3+ Halide Clusters and Implications to the Light Up-ConversionChapter 6: Is a Dihydrogen Bond a Unique Phenomenon?; INDEX; CONTENT INDEX

Notes:

Description based upon print version of record.

Includes bibliographical references and index.

ISBN:

9786611897048

9781281897046

1281897043

9789812701305

9812701303

OCLC:

437181946