Practical Aspects of Computational Chemistry: Methods, Concepts and Applications

Author(s):Roberto Flores-Moreno, J. V. Ortiz (auth.), Jerzy Leszczynski, Manoj K. Shukla (eds.) | Publisher:Springer | Year:2010 | Language:English | Pages:468 | Size:6 MB | Extension:pdf

Table of contents :
Front Matter....Pages i-xvii
Efficient and Accurate Electron Propagator Methods and Algorithms....Pages 1-17
Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models....Pages 19-36
Chirality and Chiral Recognition....Pages 37-86
Multiscale Modeling: A Review....Pages 87-135
Challenging the Multiple Minima Problem: Example of Protein Folding....Pages 137-148
An Overview of σ-Hole Bonding, an Important and Widely-Occurring Noncovalent Interaction....Pages 149-163
σ-Bond Prevents Short π-Bonds: A Detailed Theoretical Study on the Compounds of Main Group and Transition Metal Complexes....Pages 165-181
QSAR Models for Regulatory Purposes: Experiences and Perspectives....Pages 183-200
Quantitative Structure–Activity Relationships (QSARs) in the European REACH System: Could These Approaches be Applied to Nanomaterials?....Pages 201-216
Structure–Activity Relationships in Nitro-Aromatic Compounds....Pages 217-240
Molecular Modeling as an Auxiliary Method in Solving Crystal Structures Based on Diffraction Techniques....Pages 241-254
Dihydrogen Bonds: Novel Feature of Hydrogen Bond Interactions....Pages 255-275
Catalytic Decomposition of Organophosphorus Compounds....Pages 277-296
Toward Understanding of Hydrogen Storage in Single-Walled Carbon Nanotubes by Investigations of Chemisorption Mechanism....Pages 297-313
Quantum Monte Carlo for Electronic Structure....Pages 315-325
Sequential Monte Carlo and Quantum Mechanics Calculation of the Static Dielectric Constant of Liquid Argon....Pages 327-336
CO 2 (aq) Parameterization Through Free Energy Perturbation/Monte Carlo Simulations for Use in CO 2 Sequestration....Pages 337-357
Free Energy Perturbation Monte Carlo Simulations of Salt Influences on Aqueous Freezing Point Depression....Pages 359-370
The Potential Energy Shape for the Proton Motion in Protonated Naphthalene Proton Sponges (DMAN-s) and its Manifestations....Pages 371-386
Nucleic Acid Base Complexes: Elucidation of the Physical Origins of Their Stability....Pages 387-397
Conformational Flexibility of Pyrimidine Ring in Nucleic Acid Bases....Pages 399-413
DNA Lesions Caused by ROS and RNOS: A Review of Interactions and Reactions Involving Guanine....Pages 415-443
Stability and Structures of the DNA Base Tetrads: A Role of Metal Ions....Pages 445-453
Back Matter....Pages 455-465