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This volume, edited by a well-known specialist in the field of
theoretical chemistry, gathers together a selection of papers on
theoretical chemistry within the themes of mathematical,
computational, and quantum chemistry. The authors present a rich
assembly of some of the most important current research in the
field of quantum chemistry in modern times. In Quantum Chemistry at
the Dawn of the 21st Century, the editors aim to replicate the
tradition of the fruitful Girona Workshops and Seminars, held at
the University of Girona, Italy, annually for many years, which
offered important scientific gatherings focusing on quantum
chemistry. This volume, like the workshops, showcases a large
variety of quantum chemical contributions from different points of
view from some of the leading scientists in the field today. This
unique volume does not pretend to provide a complete overview of
quantum chemistry, but it does provide a broad set of contributions
by some of the leading scientists on the field, under the expert
editorship of two leaders in the field.
In the study of various phenomena in nature, the concept of
similarity plays a fundamental role. Chemistry is no exception; the
similarity of molecules, both in their physical properties and in
their chemical reactions, provides a basis for their
classification, characterization, and scientific description.
Ultimately, the recognition and analysis of molecular similarities
serve as the basis of an understanding of molecular structures and
properties, and rep resent the first steps in the development of
theoretical models explaining chemical behavior. In this role,
molecular similarity is the foundation of predictive models in
chemistry. Molecular similarity and molecular reactivity are
strongly related. Studying the reactivities of molecules is an
important tool for detecting molecular similarities and
differences; alternatively, similar molecular properties often
imply similar reactivities. This latter aspect is of special value,
allowing chemists to make predictions concerning the outcomes of
chemical reactions based on molecular similarities. In this book,
the central theme, molecular similarity, is discussed from a
variety of viewpoints covering the range from rigorous quantum
chemical approaches to phenomenological observations expressed
within appropriate physical and mathematical frameworks. The
authors of the various chapters represent some of the most current
fields of research on molecular similarity. It is the hope of the
editor that by bringing these subjects together under the cover of
this book will provide the readers with a broad perspective and a
handy reference of the contemporary approaches to similarity
analysis of molecules and reactions."
In recent years the fundamental concepts and applied methodologies
of molecular similarity analysis have experienced a revolutionary
development. Motivated by the increased degree of understanding of
elementary molecular properties on the levels ranging from
fundamental quantum chemistry to the complex interactions of
biomolecules, and aided by the spectacular progress in computer
technology and access to computer power, the area has opened up to
many new ideas and new approaches. This book covers topics in
quantum similarity approaches, electron density shape analysis
methods, and it provides better theoretical understanding of
molecular similarity. Additionally, quantitative shape analysis,
especially activity relations (QShAR) and the prediction of the
pharmacological or toxicological effects of molecules in the
related context of quantum QSAR (QQSAR). This volume written by the
experts in the various subfields of molecular similarity, provides
a collection of the most recent ideas, advances, and methodologies.
It is the hope of the Editors that by representing these topics
within a single volume, the readers will find a balanced overview
of the status of the field. We also hope that the book will serve
as a tool for selecting and assessing the best approach for various
new types of problems of molecular similarity that may arise and it
will provide a set of easy references for further studies and
applications.
In recent years the fundamental concepts and applied methodologies
of molecular similarity analysis have experienced a revolutionary
development. Motivated by the increased degree of understanding of
elementary molecular properties on the levels ranging from
fundamental quantum chemistry to the complex interactions of
biomolecules, and aided by the spectacular progress in computer
technology and access to computer power, the area has opened up to
many new ideas and new approaches. This book covers topics in
quantum similarity approaches, electron density shape analysis
methods, and it provides better theoretical understanding of
molecular similarity. Additionally, quantitative shape analysis,
especially activity relations (QShAR) and the prediction of the
pharmacological or toxicological effects of molecules in the
related context of quantum QSAR (QQSAR). This volume written by the
experts in the various subfields of molecular similarity, provides
a collection of the most recent ideas, advances, and methodologies.
It is the hope of the Editors that by representing these topics
within a single volume, the readers will find a balanced overview
of the status of the field. We also hope that the book will serve
as a tool for selecting and assessing the best approach for various
new types of problems of molecular similarity that may arise and it
will provide a set of easy references for further studies and
applications.
In the study of various phenomena in nature, the concept of
similarity plays a fundamental role. Chemistry is no exception; the
similarity of molecules, both in their physical properties and in
their chemical reactions, provides a basis for their
classification, characterization, and scientific description.
Ultimately, the recognition and analysis of molecular similarities
serve as the basis of an understanding of molecular structures and
properties, and rep resent the first steps in the development of
theoretical models explaining chemical behavior. In this role,
molecular similarity is the foundation of predictive models in
chemistry. Molecular similarity and molecular reactivity are
strongly related. Studying the reactivities of molecules is an
important tool for detecting molecular similarities and
differences; alternatively, similar molecular properties often
imply similar reactivities. This latter aspect is of special value,
allowing chemists to make predictions concerning the outcomes of
chemical reactions based on molecular similarities. In this book,
the central theme, molecular similarity, is discussed from a
variety of viewpoints covering the range from rigorous quantum
chemical approaches to phenomenological observations expressed
within appropriate physical and mathematical frameworks. The
authors of the various chapters represent some of the most current
fields of research on molecular similarity. It is the hope of the
editor that by bringing these subjects together under the cover of
this book will provide the readers with a broad perspective and a
handy reference of the contemporary approaches to similarity
analysis of molecules and reactions."
This volume, edited by a well-known specialist in the field of
theoretical chemistry, gathers together a selection of papers on
theoretical chemistry within the themes of mathematical,
computational, and quantum chemistry. The authors present a rich
assembly of some of the most important current research in the
field of quantum chemistry in modern times. In Quantum Chemistry at
the Dawn of the 21st Century, the editors aim to replicate the
tradition of the fruitful Girona Workshops and Seminars, held at
the University of Girona, Italy, annually for many years, which
offered important scientific gatherings focusing on quantum
chemistry. This volume, like the workshops, showcases a large
variety of quantum chemical contributions from different points of
view from some of the leading scientists in the field today. This
unique volume does not pretend to provide a complete overview of
quantum chemistry, but it does provide a broad set of contributions
by some of the leading scientists on the field, under the expert
editorship of two leaders in the field.
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