topology in the analysis of molecular structures and reactions); molecular
mechanics, molecular dynamics, and chemical thermodynamics, which play an
important role in rationalizing the geometric and electronic structures of molecular
assemblies and polymers, clusters, and crystals; surface, interface, solvent, and solid
state effects; excited-state dynamics, reactive collisions, and chemical reactions.
Recent decades have seen the emergence of a novel approach to scientific
research, based on the exploitation of fast electronic digital computers. Computation
provides a method of investigation which transcends the traditional division
between theory and experiment. Computer-assisted simulation and design may
afford a solution to complex problems which would otherwise be intractable to
theoretical analysis, and may also provide a viable alternative to difficult or costly
laboratory experiments. Though stemming from Theoretical Chemistry, Computational Chemistry is a field of research in its own right, which can help to test
theoretical predictions and may also suggest improved theories.
The field of theoretical molecular sciences ranges from fundamental physical
questions relevant to the molecular concept, through the statics and dynamics of
isolated molecules, aggregates and materials, molecular properties and interactions,
to the role of molecules in the biological sciences. Therefore, it involves the
physical basis for geometric and electronic structure, states of aggregation, physical
and chemical transformations, thermodynamic and kinetic properties, as well as
unusual properties such as extreme flexibility or strong relativistic or quantum-field
effects, extreme conditions such as intense radiation fields or interaction with the
continuum, and the specificity of biochemical reactions.
Theoretical Chemistry has an applied branch (a part of molecular engineering),
which involves the investigation of structure-property relationships aiming at the
design, synthesis and application of molecules and materials endowed with specific
functions, now in demand in such areas as molecular electronics, drug design or
genetic engineering. Relevant properties include conductivity (normal, semi- and
super-), magnetism (ferro- and ferri-), optoelectronic effects (involving nonlinear
response), photochromism and photoreactivity, radiation and thermal resistance,
molecular recognition and information processing, biological and pharmaceutical
activities, as well as properties favouring self-assembling mechanisms and combination properties needed in multifunctional systems.
Progress in Theoretical Chemistry and Physics is made at different rates in these
various research fields. The aim of this book series is to provide timely and in-depth
coverage of selected topics and broad-ranging yet detailed analysis of contemporary
theories and their applications. The series will be of primary interest to those whose
research is directly concerned with the development and application of theoretical
approaches in the chemical sciences. It will provide up-to-date reports on theoretical
methods for the chemist, thermodynamician or spectroscopist, the atomic, molecular or cluster physicist, and the biochemist or molecular biologist who wish to
employ techniques developed in theoretical, mathematical and computational
chemistry in their research programs. It is also intended to provide the graduate
student with a readily accessible documentation on various branches of theoretical
chemistry, physical chemistry, and chemical physics.
vi
PTCP Aim and Scope
mechanics, molecular dynamics, and chemical thermodynamics, which play an
important role in rationalizing the geometric and electronic structures of molecular
assemblies and polymers, clusters, and crystals; surface, interface, solvent, and solid
state effects; excited-state dynamics, reactive collisions, and chemical reactions.
Recent decades have seen the emergence of a novel approach to scientific
research, based on the exploitation of fast electronic digital computers. Computation
provides a method of investigation which transcends the traditional division
between theory and experiment. Computer-assisted simulation and design may
afford a solution to complex problems which would otherwise be intractable to
theoretical analysis, and may also provide a viable alternative to difficult or costly
laboratory experiments. Though stemming from Theoretical Chemistry, Computational Chemistry is a field of research in its own right, which can help to test
theoretical predictions and may also suggest improved theories.
The field of theoretical molecular sciences ranges from fundamental physical
questions relevant to the molecular concept, through the statics and dynamics of
isolated molecules, aggregates and materials, molecular properties and interactions,
to the role of molecules in the biological sciences. Therefore, it involves the
physical basis for geometric and electronic structure, states of aggregation, physical
and chemical transformations, thermodynamic and kinetic properties, as well as
unusual properties such as extreme flexibility or strong relativistic or quantum-field
effects, extreme conditions such as intense radiation fields or interaction with the
continuum, and the specificity of biochemical reactions.
Theoretical Chemistry has an applied branch (a part of molecular engineering),
which involves the investigation of structure-property relationships aiming at the
design, synthesis and application of molecules and materials endowed with specific
functions, now in demand in such areas as molecular electronics, drug design or
genetic engineering. Relevant properties include conductivity (normal, semi- and
super-), magnetism (ferro- and ferri-), optoelectronic effects (involving nonlinear
response), photochromism and photoreactivity, radiation and thermal resistance,
molecular recognition and information processing, biological and pharmaceutical
activities, as well as properties favouring self-assembling mechanisms and combination properties needed in multifunctional systems.
Progress in Theoretical Chemistry and Physics is made at different rates in these
various research fields. The aim of this book series is to provide timely and in-depth
coverage of selected topics and broad-ranging yet detailed analysis of contemporary
theories and their applications. The series will be of primary interest to those whose
research is directly concerned with the development and application of theoretical
approaches in the chemical sciences. It will provide up-to-date reports on theoretical
methods for the chemist, thermodynamician or spectroscopist, the atomic, molecular or cluster physicist, and the biochemist or molecular biologist who wish to
employ techniques developed in theoretical, mathematical and computational
chemistry in their research programs. It is also intended to provide the graduate
student with a readily accessible documentation on various branches of theoretical
chemistry, physical chemistry, and chemical physics.
vi
PTCP Aim and Scope