Leszczynski, Jerzy

Practical Aspects of Computational Chemistry

Leszczynski, Jerzy - Practical Aspects of Computational Chemistry, ebook


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ISBN: 9789048126873
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Table of contents

1. Efficient and Accurate Electron Propagator Methods and Algorithms
Roberto Flores-Moreno, J. V. Ortiz

2. Properties of Excited States of Molecules in Solution Described with Continuum Solvation Models
R. Cammi, C. Cappelli, B. Mennucci, J. Tomasi

3. Chirality and Chiral Recognition
Ibon Alkorta, José Elguero

4. Multiscale Modeling: A Review
M. F. Horstemeyer

5. Challenging the Multiple Minima Problem: Example of Protein Folding
Lucjan Piela

6. An Overview of σ-Hole Bonding, an Important and Widely-Occurring Noncovalent Interaction
Peter Politzer, Jane S. Murray

7. σ-Bond Prevents Short π-Bonds: A Detailed Theoretical Study on the Compounds of Main Group and Transition Metal Complexes
Biswarup Pathak, Muthaiah Umayal, 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, Jerzy Leszczynski

10. Structure–Activity Relationships in Nitro-Aromatic Compounds
R. A. Vogt, S. Rahman, C. E. Crespo-Hernández

11. Molecular Modeling as an Auxiliary Method in Solving Crystal Structures Based on Diffraction Techniques
Janusz Lipkowski, Kinga Suwińska

12. Dihydrogen Bonds: Novel Feature of Hydrogen Bond Interactions
Sławomir J. Grabowski, Jerzy Leszczynski

13. Catalytic Decomposition of Organophosphorus Compounds
A. Michalkova, J. Leszczynski

14. Toward Understanding of Hydrogen Storage in Single-Walled Carbon Nanotubes by Investigations of Chemisorption Mechanism
T. C. Dinadayalane, Jerzy Leszczynski

15. Quantum Monte Carlo for Electronic Structure
William A. Lester

16. Sequential Monte Carlo and Quantum Mechanics Calculation of the Static Dielectric Constant of Liquid Argon
Kaline Coutinho, Sylvio Canuto

17. CO2(aq) Parameterization Through Free Energy Perturbation/Monte Carlo Simulations for Use in CO2 Sequestration
Thomas J. Dick, Andrzej Wierzbicki, Jeffry D. Madura

18. Free Energy Perturbation Monte Carlo Simulations of Salt Influences on Aqueous Freezing Point Depression
Thomas J. Dick, Andrzej Wierzbicki, Jeffry D. Madura

19. The Potential Energy Shape for the Proton Motion in Protonated Naphthalene Proton Sponges (DMAN-s) and its Manifestations
Z. Latajka, L. Sobczyk

20. Nucleic Acid Base Complexes: Elucidation of the Physical Origins of Their Stability
Żaneta Czyżnikowska, Robert Zaleśny, Manthos G. Papadopoulos

21. Conformational Flexibility of Pyrimidine Ring in Nucleic Acid Bases
Oleg V. Shishkin, Leonid Gorb, Jerzy Leszczynski

22. DNA Lesions Caused by ROS and RNOS: A Review of Interactions and Reactions Involving Guanine
P. K. Shukla, P. C. Mishra

23. Stability and Structures of the DNA Base Tetrads: A Role of Metal Ions
Jiande Gu, Jing Wang, Jerzy Leszczynski

Keywords: Chemistry, Theoretical and Computational Chemistry

Publication year
Natural Sciences

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