"Practical Aspects of Computational Chemistry" presents contributions on a range of aspects of Computational Chemistry applied to a variety of research fields. The chapters focus on recent theoretical developments which have been used to investigate structures and properties of large systems with minimal computational resources. Studies include those in the gas phase, various solvents, various aspects of computational multiscale modeling, Monte Carlo simulations, chirality, the multiple minima problem for protein folding, the nature of binding in different species and dihydrogen bonds, carbon nanotubes and hydrogen storage, adsorption and decomposition of organophosphorus compounds, X-ray crystallography, proton transfer, structure-activity relationships, a description of the REACH programs of the European Union for chemical regulatory purposes, reactions of nucleic acid bases with endogenous and exogenous reactive oxygen species and different aspects of nucleic acid bases, base pairs and base tetrads.

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Springer Verlag GmbH
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Inhaltsangabe1. Efficient and Accurate Electron Propagator Methods and Algorithms (Roberto Flores-Moreno and J.V. Ortiz) 2. Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models (R. Cammi, C. Cappelli, B. Mennucci and J. Tomasi) 3. Chirality and Chiral Recognition (Ibon Alkorta and José Elguero) 4. Multiscale Modeling: A Review (Mark F Horstemeyer) 5. Challenging the Multiple Minima Problem: Example of Protein Folding (Lucjan Piela) 6. An Overview of s -Hole Bonding, an Important and Widely-Occurring Noncovalent Interaction (Peter Politzer and Jane S. Murray) 7. s bond Prevents Short p bonds: A Detailed Theoretical Study on the Compounds of Main Group and Transition Metal Complexes (Biswarup Pathak, M. Umayal and Eluvathingal D. Jemmis) 8. QSAR models for Regulatory Purposes: Experiences and Perspectives (Emilio Benfenati) 9. Quantitative Structure - Activity Relationships (QSARs) in the European REACH System: Could these Approaches be Applied to Nanomaterials? (Tomasz Puzyn, Danuta Leszczynska and Jerzy Leszczynski) 10. Structure-Activity Relationships in Nitro-Aromatic Compounds (R.A. Vogt, S. Rahman and C.E. Crespo-Hernández) 11. Molecular modeling as an auxiliary method in solving crystal structures based on diffraction techniques (Janusz Lipkowski and Kinga Suwinska) 12. Dihydrogen bonds - novel feature of hydrogen bond interactions (Slawomir J. Grabowski and Jerzy Leszczynski) 13. Catalytic decomposition of organophosphorus Compounds (A. Michalkova and J. Leszczynski) 14. Toward understanding of hydrogen storage in single-walled carbon nanotubes by investigations of chemisorption mechanism (T. C. Dinadayalane and Jerzy Leszczynski) 15. Quantum Monte Carlo for Electronic Structure (William A. Lester, Jr.) 16. Sequential Monte Carlo and Quantum Mechanics Calculation of the Static Dielectric Constant of Liquid Argon(Kaline Coutinho and Sylvio Canuto) 17. CO2(aq) Parameterization Through Free Energy Perturbation/Monte Carlo Simulations for use in CO2 Sequestration (Thomas J. Dick, Andrzej Wierzbicki and Jeffry D. Madura) 18. Free Energy Perturbation Monte Carlo Simulations of Salt Influences on Aqueous Freezing Point Depression (Thomas J. Dick, Andrzej Wierzbicki, and Jeffry D. Madura) 19. The potential energy shape for the proton motion in protonated naphthalene proton sponges (DMAN-s) and its manifestations (Z. Latajka and L. Sobczyk) 20. Nucleic Acid Base Complexes: Elucidation of the Physical Origins of Their Stability (Zaneta Czyznikowska, Robert Zalesny and Manthos G. Papadopoulos) 21. Conformational Flexibility of Pyrimidine Ring in Nucleic Acid Bases (Oleg V. Shishkin, Leonid Gorb and Jerzy Leszczynski) 22. DNA Lesions Caused by ROS and RNOS: A Review of Interactions and Reactions Involving Guanine (P.K. Shukla and P.C. Mishra) 23. Stability and Structures of the DNA Base Tetrads: A Role of Metal Ions (Jiande Gu, Jing Wang and Jerzy Leszczynski)

1. Efficient and Accurate Electron Propagator Methods and Algorithms (Roberto Flores-Moreno and J.V. Ortiz) 2. Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models (R. Cammi, C. Cappelli, B. Mennucci and J. Tomasi) 3. Chirality and Chiral Recognition (Ibon Alkorta and Jose Elguero) 4. Multiscale Modeling: A Review (Mark F Horstemeyer) 5. Challenging the Multiple Minima Problem: Example of Protein Folding (Lucjan Piela) 6. An Overview of s -Hole Bonding, an Important and Widely-Occurring Noncovalent Interaction (Peter Politzer and Jane S. Murray) 7. s -bond Prevents Short p -bonds: A Detailed Theoretical Study on the Compounds of Main Group and Transition Metal Complexes (Biswarup Pathak, M. Umayal and Eluvathingal D. Jemmis) 8. QSAR models for Regulatory Purposes: Experiences and Perspectives (Emilio Benfenati) 9. Quantitative Structure - Activity Relationships (QSARs) in the European REACH System: Could these Approaches be Applied to Nanomaterials? (Tomasz Puzyn, Danuta Leszczynska and Jerzy Leszczynski) 10. Structure-Activity Relationships in Nitro-Aromatic Compounds (R.A. Vogt, S. Rahman and C.E. Crespo-Hernandez) 11. Molecular modeling as an auxiliary method in solving crystal structures based on diffraction techniques (Janusz Lipkowski and Kinga Suwinska) 12. Dihydrogen bonds - novel feature of hydrogen bond interactions (Slawomir J. Grabowski and Jerzy Leszczynski) 13. Catalytic decomposition of organophosphorus Compounds (A. Michalkova and J. Leszczynski) 14. Toward understanding of hydrogen storage in single-walled carbon nanotubes by investigations of chemisorption mechanism (T. C. Dinadayalane and Jerzy Leszczynski) 15. Quantum Monte Carlo for Electronic Structure (William A. Lester, Jr.) 16. Sequential Monte Carlo and Quantum Mechanics Calculation of the Static Dielectric Constant of Liquid Argon (Kaline Coutinho and Sylvio Canuto) 17. CO2(aq) Parameterization Through Free Energy Perturbation/Monte Carlo Simulations for use in CO2 Sequestration (Thomas J. Dick, Andrzej Wierzbicki and Jeffry D. Madura) 18. Free Energy Perturbation Monte Carlo Simulations of Salt Influences on Aqueous Freezing Point Depression (Thomas J. Dick, Andrzej Wierzbicki, and Jeffry D. Madura) 19. The potential energy shape for the proton motion in protonated naphthalene proton sponges (DMAN-s) and its manifestations (Z. Latajka and L. Sobczyk) 20. Nucleic Acid Base Complexes: Elucidation of the Physical Origins of Their Stability (Zaneta Czyznikowska, Robert Zalesny and Manthos G. Papadopoulos) 21. Conformational Flexibility of Pyrimidine Ring in Nucleic Acid Bases (Oleg V. Shishkin, Leonid Gorb and Jerzy Leszczynski) 22. DNA Lesions Caused by ROS and RNOS: A Review of Interactions and Reactions Involving Guanine (P.K. Shukla and P.C. Mishra) 23. Stability and Structures of the DNA Base Tetrads: A Role of Metal Ions (Jiande Gu, Jing Wang and Jerzy Leszczynski)