Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends - Softcover

9789400709218: Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends

Softcover

ISBN 10: 9400709218 ISBN 13: 9789400709218

Publisher: Springer, 2013

This specific ISBN edition is currently not available.

Models-experiment-computation: a history of ideas in structural chemistry.- Many-Body Brillouin-Wigner Theories: Development and Prospects.- Multireference state-specific coupled cluster theory with a complete active space reference.- Relativistic effects in chemistry and a two-Component theory.- On the electronic, vibrational and relativistic contributions to the linear and nonlinear optical properties of molecules.- Using Chebyshev-Filtered Subspace Iteration and Windowing Methods to Solve the Kohn-Sham Problem.- Electronic structure of solids and surfaces with WIEN2k.- Model core potential method in the first decade of the XXI century.- Practical Aspects of Quantum Monte Carlo for the Electronic Structure of Molecules.- Relativistic Quantum Monte Carlo Method.- Computer Aided Nanomaterials Design - Selfassembly, Nanooptics, Molecular electronics/spintronics, and Fast DNA sequencing.- Computational Molecular Engineering for Nanodevices and Nanosystems.- Theoretical Studies of Thymine-Thymine Photodimerization: Using Ground State Dynamics to Model Photoreaction.

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About the Author

Jerzy Leszczynski, Professor of Chemistry and Presidential Distinguished Fellow, Department of Chemistry and Biochemistry, Jackson State University Manoj Shukla, Research Professor of Chemistry, Department of Chemistry and Biochemistry, Jackson State University

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