Ditemukan 3 dokumen yang sesuai dengan query
Jerzy Leszczynski, editor
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This volume poses (and answers) important questions of interest to the computational chemistry community and beyond. What is the historical background of the “structural chemistry”? Is there any way to avoid the problem of intruder state in the multi-reference formulation? What is the recent progress on multi-reference coupled cluster theory? Starting with a historical account of structural chemistry, the book focuses on the recent advances made in promising theories such as many body Brillouin-Wigner theory, ...
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Dordrecht, Netherlands: Springer, 2012
e20406012
eBooks Universitas Indonesia Library
Jerzy Leszczynski, editor
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This volume focuses on the association/dissociation of ion pairs in binary solvent mixtures, application of graph theory to determine the all possible structures and temperature-dependent distribution of water cluster, generalized-ensemble algorithms for the complex molecular simulation, QM/MD based investigation of formation of different nanostructures under nonequilibrium conditions, quantum mechanical study of chemical reactivity of carbon nanotube, covalent functionalization of single walled-carbon nanotube, designing of functional materials, importance of long-range dispersion interaction to study nanomaterials, recent ...
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Dordrecht, Netherlands: Springer, 2012
e20406017
eBooks Universitas Indonesia Library
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Computer-assisted techniques are well-integrated in modern drug discovery and used for the finding of new leads, the optimization of receptor or enzyme affinity, as well as of pharmacokinetic and physicochemical properties.
In this book an account is found of current strategies used in computer-assisted drug design. Important topics include progress in chemometrics, molecular modeling and three-dimensional QSAR approaches. Relatively new mathematical methods such as genetic algorithms or artificial neural networks and fuzzy logic have found their ...
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Weinheim, Germany: Wiley-Vch, 1997
e20377187
eBooks Universitas Indonesia Library
