000 04347nam a22003975i 4500
001 u377467
003 SIRSI
005 20160812084504.0
007 cr nn 008mamaa
008 100301s2010 ne | s |||| 0|eng d
020 _a9789048126873
_9978-90-481-2687-3
040 _cMX-MeUAM
050 4 _aQD450-801
082 0 4 _a541.2
_223
100 1 _aLeszczynski, Jerzy.
_eeditor.
245 1 0 _aPractical Aspects of Computational Chemistry
_h[recurso electrónico] :
_bMethods, Concepts and Applications /
_cedited by Jerzy Leszczynski, Manoj K. Shukla.
264 1 _aDordrecht :
_bSpringer Netherlands,
_c2010.
300 _aXVII, 465 p.
_bonline resource.
336 _atext
_btxt
_2rdacontent
337 _acomputer
_bc
_2rdamedia
338 _aonline resource
_bcr
_2rdacarrier
347 _atext file
_bPDF
_2rda
505 0 _aEfficient 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.
520 _a"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.
650 0 _aChemistry.
650 1 4 _aChemistry.
650 2 4 _aTheoretical and Computational Chemistry.
700 1 _aShukla, Manoj K.
_eeditor.
710 2 _aSpringerLink (Online service)
773 0 _tSpringer eBooks
776 0 8 _iPrinted edition:
_z9789048126866
856 4 0 _zLibro electrónico
_uhttp://148.231.10.114:2048/login?url=http://link.springer.com/book/10.1007/978-90-481-2687-3
596 _a19
942 _cLIBRO_ELEC
999 _c205347
_d205347