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Practical Aspects of Computational Chemistry II: An Overview of the Last Two Decades and Current Trends - Softcover
Synopsis
On two recent developments in the description of molecular properties in solution by using the Polarizable Continuum Model (PCM): the coupled-cluster theory, and the molecules at extreme pressures.- The distribution of internal distances for ionic pairs in solvents of various polarity.- Digraph in Chemistry: All Possible Structures and Temperature-dependent Distribution of Water Cluster.- "Generalized-Ensemble Algorithms for Simulations of Complex Molecular Systems".- "Generalized-Ensemble Algorithms for Simulations of Complex Molecular Systems".- Modelling of Chemical Reactivity of Carbon Nanotubes: A Review.- Advancing Understanding and Design of Functional Materials through Theoretical and Computational Chemical Physics.- New Advances in QSPR/QSAR Analysis of Nitrocompounds: Solubility, Lipophilicity and Toxicity.- Progress in Predictions of Environmentally Important Physico-Chemical Properties of Energetic Materials: Applications of Quantum-Chemical Calculations.- State-of-the-art calculations of the 3d transition-metal dimers: Mn2 and Sc2.- Theoretical Study of -Bond Activation Reactions and Catalytic Reactions by Transition Metal Complexes .- Application of Quantum-Chemical Techniques to Model Environmental Mercury Depletion Reactions.- Computational Perspectives on Organolithium Carbenoids.- Potential Path of DNA Damage: Electron Attachment Induced DNA Single Strand Breaks.
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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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