Practical Aspects of Computational Chemistry II

Chapter 1 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

Chapter 2 The Distribution of Internal Distances for Ionic Pairs in Solvents of Various Polarity

Chapter 3 Digraphs in Chemistry: All Possible Structures and Temperature-Dependent Distribution of Water Clusters

Chapter 4 Generalized-Ensemble Algorithms for Simulations of Complex Molecular Systems

Chapter 5 Atomistic Mechanism of Carbon Nanostructure Self-Assembly as Predicted by Nonequilibrium QM/MD Simulations

Chapter 6 Modeling of Chemical Reactivity of Carbon Nanotubes: A Review

Chapter 7 Advancing Understanding and Design of Functional Materials Through Theoretical and Computational Chemical Physics

Chapter 8 New Advances in QSPR/QSAR Analysis of Nitrocompounds: Solubility, Lipophilicity, and Toxicity

Chapter 9 Progress in Predictions of Environmentally Important Physicochemical Properties of Energetic Materials: Applications of Quantum-Chemical Calculations

Chapter 10 State-of-the-Art Calculations of the 3d Transition-Metal Dimers: Mn 2 and Sc 2

Chapter 11 Theoretical Study of σ-Bond Activation Reactions and Catalytic Reactions by Transition Metal Complexes

Chapter 12 Application of Quantum-Chemical Techniques to Model Environmental Mercury Depletion Reactions

Chapter 13 Computational Perspectives on Organolithium Carbenoids

Chapter 14 Potential Path of DNA Damage: Electron Attachment–Induced DNA Single-Strand Breaks