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Written chemical formulas, such as C2H6O, can tell us the
constituent atoms a molecule contains but they cannot differentiate
between the possible geometrical arrangements (isomers) of these
models. Yet the chemical properties of different isomers can vary
hugely. Therefore, to understand the world of chemistry we need to
ask what kind of isomers can be produced from a given atomic
composition, how are isomers converted into each other, how do they
decompose into smaller pieces, and how can they be made from
smaller pieces? The answers to these questions will help us to
discover new chemistry and new molecules. A potential energy
surface (PES) describes a system, such as a molecule, based on
geometrical parameters. The mathematical properties of the PES can
be used to calculate probable isomer structures as well as how they
are formed and how they might behave. Exploration on Quantum
Chemical Potential Energy Surfaces focuses on the PES search based
on quantum chemical calculations. It describes how to explore the
chemical world on PES, discusses fundamental methods and specific
techniques developed for efficient exploration on PES, and
demonstrates several examples of the PES search for chemical
structures and reaction routes.
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