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001			282809
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007			cr nn 008mamaa
008			150903s2008 ne | o |||| 0|eng d
020			_a9781402082702 _99781402082702
024	7		_a10.1007/9781402082702 _2doi
035			_avtls000335923
039		9	_a201509030255 _bVLOAD _c201404300308 _dVLOAD _y201402041336 _zstaff
040			_aMX-SnUAN _bspa _cMX-SnUAN _erda
050		4	_aQD450-801
100	1		_aCanuto, Sylvio. _eeditor. _9309824
245	1	0	_aSolvation Effects on Molecules and Biomolecules : _bComputational Methods and Applications / _cedited by Sylvio Canuto.
264		1	_aDordrecht : _bSpringer Netherlands, _c2008.
300			_aiv, 500 páginas 200 ilustraciones, 100 ilustraciones en color. _brecurso en línea.
336			_atexto _btxt _2rdacontent
337			_acomputadora _bc _2rdamedia
338			_arecurso en línea _bcr _2rdacarrier
347			_aarchivo de texto _bPDF _2rda
490	0		_aChallenges and Advances in Computational Chemistry and Physics ; _v6
500			_aSpringer eBooks
505	0		_aSolvation Models for Molecular Properties: Continuum Versus Discrete Approaches -- The multipole moment expansion solvent continuum model: a brief review -- The Discrete Reaction Field approach for calculating solvent effects -- Thermochemical Analysis of the Hydration of Neutral Solutes -- Electronic Properties of Hydrogen Bond Networks: Implications for Solvent Effects in Polar Liquids -- Solvent Effects on Radiative and Non-Radiative Excited State Decays -- The Sequential qm/mm Method and its Applications to Solvent Effects in Electronic and Structural Properties of Solutes -- Statistical Mechanical Modeling of Chemical Reactions in Condensed Phase Systems -- An explicit quantum chemical solvent model for strongly coupled solute–solvent systems in ground or excited state -- Molecular Dynamics Simulation Methods including Quantum Effects -- Solvation In Polymers -- Hydrogen Bonds And Solvent Effects In Soil Processes: A Theoretical View -- Linear Response Theory in Connection to Density Functional Theory/Molecular Dynamics and Coupled Cluster/Molecular Dynamics Methods -- Combined QM/MM methods for the simulation of condensed phase processes using an approximate DFT approach -- Solvation of Hydrogen Bonded Systems: CH···O, OH···O, and Cooperativity -- Solvation in Supercritical Fluids -- A Quantum Chemical Approach to Free Energy Calculation for Chemical Reactions in Condensed System: Combination of a Quantum Chemical Method with a Theory of Statistical Mechanics -- Quantifying Solvation Effects on Peptide Conformations: A QM/MM Replica Exchange Study.
520			_aSolvation Effects on Molecules and Biomolecules provides a comprehensive overview of state-of-the-art molecular modeling methodologies which are most relevant to handling solvation properties of molecules and biomolecules. The quantum mechanics and molecular simulations herein are presented by international experts. The chapters contain detailed reviews of the developments of various techniques, combining quantum mechanics and statistical mechanics methods which are commonly called upon to deal with various solvation problems including free energy studies and supercritical solvents. Modern perspectives of the latest methods used for studying molecular properties, structure, and spectroscopy in liquid systems, (including solvation free energies of different physico-chemical processes) are presented in detail. By outlining the essential theoretical framework and technical details, together with practical applications, Solvation Effects on Molecules and Biomolecules serves as an essential guide in the promotion of interactions between theoretical and experimental groups. Solvation Effects on Molecules and Biomolecules thus forms a powerful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry (as well as attracting advanced undergraduate students working in these fields).
590			_aPara consulta fuera de la UANL se requiere clave de acceso remoto.
710	2		_aSpringerLink (Servicio en línea) _9299170
776	0	8	_iEdición impresa: _z9781402082696
856	4	0	_uhttp://remoto.dgb.uanl.mx/login?url=http://dx.doi.org/10.1007/978-1-4020-8270-2 _zConectar a Springer E-Books (Para consulta externa se requiere previa autentificación en Biblioteca Digital UANL)
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