کتابخانه

Author(s):R. Cammi (auth.), Jerzy Leszczynski, Manoj K. Shukla (eds.) | Publisher:Springer | Year:2012 | Language:English | Pages:549 | Size:12 MB | Extension:pdf

Table of contents :

Front Matter....Pages i-xii
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....Pages 1-17
The Distribution of Internal Distances for Ionic Pairs in Solvents of Various Polarity....Pages 19-48
Digraphs in Chemistry: All Possible Structures and Temperature-Dependent Distribution of Water Clusters....Pages 49-68
Generalized-Ensemble Algorithms for Simulations of Complex Molecular Systems....Pages 69-101
Atomistic Mechanism of Carbon Nanostructure Self-Assembly as Predicted by Nonequilibrium QM/MD Simulations....Pages 103-172
Modeling of Chemical Reactivity of Carbon Nanotubes: A Review....Pages 173-208
Advancing Understanding and Design of Functional Materials Through Theoretical and Computational Chemical Physics....Pages 209-278
New Advances in QSPR/QSAR Analysis of Nitrocompounds: Solubility, Lipophilicity, and Toxicity....Pages 279-334
Progress in Predictions of Environmentally Important Physicochemical Properties of Energetic Materials: Applications of Quantum-Chemical Calculations....Pages 335-359
State-of-the-Art Calculations of the 3d Transition-Metal Dimers: Mn 2 and Sc 2 ....Pages 361-389
Theoretical Study of σ-Bond Activation Reactions and Catalytic Reactions by Transition Metal Complexes....Pages 391-434
Application of Quantum-Chemical Techniques to Model Environmental Mercury Depletion Reactions....Pages 435-470
Computational Perspectives on Organolithium Carbenoids....Pages 471-510
Potential Path of DNA Damage: Electron Attachment–Induced DNA Single-Strand Breaks....Pages 511-536
Back Matter....Pages 537-541