Practical Aspects of Computational Chemistry : Methods, Concepts and Applications - Leszczynski, Jerzy; Shukla, Manoj; SpringerLink (Online service) (Dordrecht : Springer Netherlands : Imprint: Springer, 2010)
Efficient and Accurate Electron Propagator Methods and Algorithms -- Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models -- Chirality and Chiral Recognition -- Multiscale Modeling: A Review -- Challenging the Multiple Minima Problem: Example of Protein Folding -- An Overview of ?-Hole Bonding, an Important and Widely-Occurring Noncovalent Interaction -- ?-Bond Prevents Short ?-Bonds: A Detailed Theoretical Study on the Compounds of Main Group and Transition Metal Complexes -- QSAR Models for Regulatory Purposes: Experiences and Perspectives -- Quantitative Structure-Activity Relationships (QSARs) in the European REACH System: Could These Approaches be Applied to Nanomaterials? -- Structure-Activity Relationships in Nitro-Aromatic Compounds -- Molecular Modeling as an Auxiliary Method in Solving Crystal Structures Based on Diffraction Techniques -- Dihydrogen Bonds: Novel Feature of Hydrogen Bond Interactions -- Catalytic Decomposition of Organophosphorus Compounds -- Toward Understanding of Hydrogen Storage in Single-Walled Carbon Nanotubes by Investigations of Chemisorption Mechanism -- Quantum Monte Carlo for Electronic Structure -- Sequential Monte Carlo and Quantum Mechanics Calculation of the Static Dielectric Constant of Liquid Argon -- CO2(aq) Parameterization Through Free Energy Perturbation/Monte Carlo Simulations for Use in CO2 Sequestration -- Free Energy Perturbation Monte Carlo Simulations of Salt Influences on Aqueous Freezing Point Depression -- The Potential Energy Shape for the Proton Motion in Protonated Naphthalene Proton Sponges (DMAN-s) and its Manifestations -- Nucleic Acid Base Complexes: Elucidation of the Physical Origins of Their Stability -- Conformational Flexibility of Pyrimidine Ring in Nucleic Acid Bases -- DNA Lesions Caused by ROS and RNOS: A Review of Interactions and Reactions Involving Guanine -- Stability and Structures of the DNA Base Tetrads: A Role of Metal Ions.
Keywords: Chemistry, Physical and theoretical; Theoretical and Computational Chemistry