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

Inhaltsangabe

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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