1: Computation and Computers in Chemistry
2: Quantum Chemistry
3: Quantum Chemical Methods
4: Molecular Mechanics Methods
5: Geometry Optimization
6: Dynamics Methods
7: Rate Constants and Equilibria
8: Hybrid and Multi-Scale Methods
9: Conclusions
Jeremy Harvey studied Chemistry, obtaining his 'Licence' and
Doctorate at UC Louvain in Louvain-la-Neuve, Belgium. His doctoral
thesis (1995) was in the area of experimental mechanistic organic
chemistry. During postdoctoral periods in Germany and Israel, he
became increasingly interested in computational chemistry, and
since starting his independent research career in Bristol (1999)
has worked in this area, mainly using electronic structure theory
methods to shed
light on experimental observations and to suggest new experiments.
In 2014, he moved from Bristol to a position as Professor of
Quantum Chemistry at KU Leuven.
Computational Chemistry is a very welcome book whose main qualities
are the rigour and the completeness achieved without sacrificing
the synthesis.
*Antonio Monari, Universite de Lorraine, Acta Cryst. (2018)
C74*
This short and easily readable book provides an excellent guide to
the world of computational chemistry. It could be successfully used
also by graduates, students or researchers from the experimental
chemistry fields, who seek a general, yet critical, view of the
possibilities offered by modelling and simulation.
*Antonio Monari, Universite de Lorraine, Acta Cryst. (2018)
C74*
Significantly, one of the strengths of the book is the constant use
of real-life examples in the form of real calculations performed by
the author, which students are encouraged to repeat, to illustrate
the different methods and the different problems.
*Antonio Monari, Universite de Lorraine, Acta Cryst. (2018)
C74*
A valuable and productive effort that can strongly benefit the
development and the general understanding of computational
chemistry and molecular simulation.
*Antonio Monari, Universite de Lorraine, Acta Cryst. (2018) C74*
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