Advanced text on Jack Simons' book deals with the concepts and applications
of theoretical chemistry. It deals with foundational quantum mechanics, model
problems, and characterization of energy surfaces. The book also discusses the
practical tools and methods used in theoretical chemistry, like quantum
dynamics, statistical mechanics, and chemical dynamics. It primarily focuses on
the computational techniques that support both theoretical research in chemistry
and discuss topics such as electronic structure, chemical kinetics, relationship
between the theory and experimental data.
This guide is meant to
provide easy access for chemistry students to develop necessary mathematical
skills in a concise, at-hand fashion. It relates key mathematical concepts that
commonly are applied in chemistry, in algebra, calculus, and statistical
methods. The book presents mathematics as fundamental to solving problems in
chemistry and for grasping more sophisticated ideas in physical chemistry,
quantum mechanics, and molecular simulations. It is focused on enhancing the
student's ability to apply mathematical tools in both theoretical and
experimental contexts in chemistry.
This lecture note highlights molecular mechanics as a
computational chemistry approach to the modeling of molecular systems. The
fundamental concepts included are: force fields, stretching, bending, and
torsional energies. It explains the different components of energy, including
van der Waals interactions and electrostatic forces, and goes further to
describe factors through which they were used in predicting molecular behavior.
Sherrill has also covered challenges in fitting atomic charges and how to
parameterize force fields. Consequently, there is an in-depth overview of the
computational methods used for simulating molecular structures and reactions.