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Computational Chemistry: Reviews Of Current Trends, Vol. 10 (Hardcover, New edition)
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Computational Chemistry: Reviews Of Current Trends, Vol. 10 (Hardcover, New edition)
Series: Computational Chemistry: Reviews Of Current Trends, 10
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There have been important developments in the last decade:
computers are faster and more powerful, code features are enhanced
and more efficient, and larger molecules can be studied ? not only
in vacuum but also in a solvent or in crystal. Researchers are
using new techniques to study larger systems and obtain more
accurate results. This is impetus for the development of more
efficient methods based on the first-principle multi-level
simulations appropriate for complex species. Among the cutting-edge
methods and studies reviewed in this decennial volume of the series
are the Density Functional Theory (DFT) method, vibrational
electron energy loss spectroscopy (EELS), computational models of
the reaction rate theory, the nuclear magnetic resonance triplet
wavefunction model (NMRTWM) and biological reactions that benefit
from computational studies.
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