Practical Aspects of Computational Chemistry: Methods, Concepts and Applications
Editat de Jerzy Leszczynski, Manoj Shuklaen Limba Engleză Paperback – 14 noi 2014
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Specificații
ISBN-13: 9789400786486
ISBN-10: 9400786484
Pagini: 484
Ilustrații: XVII, 465 p.
Dimensiuni: 155 x 235 x 25 mm
Greutate: 0.67 kg
Ediția:2010
Editura: SPRINGER NETHERLANDS
Colecția Springer
Locul publicării:Dordrecht, Netherlands
ISBN-10: 9400786484
Pagini: 484
Ilustrații: XVII, 465 p.
Dimensiuni: 155 x 235 x 25 mm
Greutate: 0.67 kg
Ediția:2010
Editura: SPRINGER NETHERLANDS
Colecția Springer
Locul publicării:Dordrecht, Netherlands
Public țintă
ResearchCuprins
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.
Recenzii
From the reviews:
“This well-referenced work, edited by Leszczynski and Shukla (both, Jackson State Univ.), is considered a special issue of Annals - The European Academy of Sciences. … The book is divided into 23 chapters and covers a broad range of topics in the field. … Summing Up: Recommended. Upper-division undergraduate through professional collections.” (A. Viste, Choice, Vol. 47 (11), July, 2010)
“This well-referenced work, edited by Leszczynski and Shukla (both, Jackson State Univ.), is considered a special issue of Annals - The European Academy of Sciences. … The book is divided into 23 chapters and covers a broad range of topics in the field. … Summing Up: Recommended. Upper-division undergraduate through professional collections.” (A. Viste, Choice, Vol. 47 (11), July, 2010)
Caracteristici
Provides a modern perspective of computational chemistry techniques used in a large range of sciences All contributions are from recognized, eminent scholars in their research fields Applications include atomic clusters, molecules, crystals, nanomaterials, chemical toxicology, structure-property relationships and multiscale modelling used in the tailored designing of macroscopic systems