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The application of quantum mechanics to many-particle systems has
been an active area of research in recent years as researchers have
looked for ways to tackle difficult problems in this area. The
quantum trajectory method provides an efficient computational
technique for solving both stationary and time-evolving states,
encompassing a large area of quantum mechanics. Quantum
Trajectories brings the expertise of an international panel of
experts who focus on the epistemological significance of quantum
mechanics through the quantum theory of motion. Emphasizing a
classical interpretation of quantum mechanics as developed by de Br
glie and Bohm, this volume: * Introduces the concept of the quantum
theory of motion * Explains the connection with conventional
quantum mechanics * Presents various numerical techniques generated
from the Bohmian approach * Describes the epistemological
significance of quantum trajectories * Provides an authoritative
account of the foundations of quantum mechanics vis- -vis that of
the Bohmian mechanics The popularity of using the quantum
trajectory as a computational tool has exploded over the last
decade, finally bringing this methodology to the level of practical
applications. Many of the experts in the field who have either
developed the methodology or have improved upon it have contributed
chapters to this volume, making it a state-of-the-art expression of
the field as it exists today and providing insight into the future
of this technology.
Metal clusters, an intermediate state between molecules and the
extended solid, show peculiar bonding and reactivity patterns.
Their significance is critical to many areas, including air
pollution, interstellar matter, clay minerals, photography,
catalysis, quantum dots, and virus crystals. In Aromaticity and
Metal Clusters, dozens of international experts explore not only
the basic aspects of aromaticity, but also the structures,
properties, reactivity, stability, and other consequences of the
aromaticity of a variety of metal clusters. Although the concept of
aromaticity has been known for nearly two centuries, there is no
way to measure it experimentally and no theoretical formula to
calculate it. In order to gain insight into its exact nature, the
authors of this volume examine various indirect characteristics
such as geometrical, electronic, magnetic, thermodynamic, and
reactivity considerations. The book begins by discussing the
evolution of aromaticity from benzene to atomic clusters. Next,
more specialized chapters focus on areas of significant interest.
Topics discussed include: * Computational studies on molecules with
unusual aromaticity * Electronic shells and magnetism in small
metal clusters * A density functional investigation on the
structures, energetics, and properties of sodium clusters through
electrostatic guidelines and molecular tailoring * The correlation
between electron delocalization and ring currents in all metallic
aromatic compounds * Phenomenological shell model and aromaticity
in metal clusters * Rationalizing the aromaticity indexes used to
describe the aromatic behavior of metal clusters * 5f orbital
successive aromatic and antiaromatic zones in triangular uranium
cluster chemistry This collection of diverse contributions,
composed of the work of scientists worldwide, is destined to not
only answer puzzling questions about the nature of aromaticity, but
also to provoke further inquiry in the minds o
In the 1970s, Density Functional Theory (DFT) was borrowed from
physics and adapted to chemistry by a handful of visionaries. Now
chemical DFT is a diverse and rapidly growing field, its progress
fueled by numerous developing practical descriptors that make DFT
as useful as it is vast. With 34 chapters written by 65 eminent
scientists from 13 different countries, Chemical Reactivity Theory:
A Density Functional View represents the true collaborative spirit
and excitement of purpose engendered by the study and use of DFT.
This work instructs readers on how concepts from DFT can be used to
describe, understand, and predict chemical reactivity. Prior
knowledge is not required as early chapters, written by the field's
original pioneers, cover basic ground-state DFT and its extensions
to time-dependent systems, excited states, and spin-polarized
molecules. While the text is accessible to senior undergraduate or
beginning graduate students, experienced researchers are certain to
find interesting new insights in the perspectives presented by
these seasoned experts. This remarkable one-of-a-kind resource-
Provides authoritative accounts on aspects of the theory of
chemical reactivity Describes various global reactivity
descriptors, such as electronegativity, hardness, and
electrophilicity Introduces and analyzes the usefulness of local
reactivity descriptors such as Fukui, shape, and electron
localization functions Offers an in-depth analysis of how chemical
reactivity changes during different physicochemical processes or in
the presence of external perturbations The book covers a gamut of
related topics such as methods for determining atoms-in-molecules,
population analysis, electrostatic potential, molecular quantum
similarity, aromaticity, and biological activity. It also discusses
the role of reactivity concepts in industrial and other practical
applications. Whether you are searching for new products or new
research projects, this is the ultimate guide for understanding
chemical reactivity.
The application of quantum mechanics to many-particle systems has
been an active area of research in recent years as researchers have
looked for ways to tackle difficult problems in this area. The
quantum trajectory method provides an efficient computational
technique for solving both stationary and time-evolving states,
encompassing a large area of quantum mechanics. Quantum
Trajectories brings the expertise of an international panel of
experts who focus on the epistemological significance of quantum
mechanics through the quantum theory of motion. Emphasizing a
classical interpretation of quantum mechanics as developed by de
Broeglie and Bohm, this volume: Introduces the concept of the
quantum theory of motion Explains the connection with conventional
quantum mechanics Presents various numerical techniques generated
from the Bohmian approach Describes the epistemological
significance of quantum trajectories Provides an authoritative
account of the foundations of quantum mechanics vis-a-vis that of
the Bohmian mechanics The popularity of using the quantum
trajectory as a computational tool has exploded over the last
decade, finally bringing this methodology to the level of practical
applications. Many of the experts in the field who have either
developed the methodology or have improved upon it have contributed
chapters to this volume, making it a state-of-the-art expression of
the field as it exists today and providing insight into the future
of this technology.
Concepts and Methods in Modern Theoretical Chemistry: Electronic
Structure and Reactivity, the first book in a two-volume set,
focuses on the structure and reactivity of systems and phenomena. A
new addition to the series Atoms, Molecules, and Clusters, this
book offers chapters written by experts in their fields. It enables
readers to learn how concepts from ab initio quantum chemistry and
density functional theory (DFT) can be used to describe,
understand, and predict electronic structure and chemical
reactivity. This book covers a wide range of subjects, including
discussions on the following topics: DFT, particularly the
functional and conceptual aspects Excited states, molecular
electrostatic potentials, and intermolecular interactions General
theoretical aspects and application to molecules Clusters and
solids, electronic stress, and electron affinity difference The
information theory and the virial theorem New periodic tables The
role of the ionization potential Although most of the chapters are
written at a level that is accessible to a senior graduate student,
experienced researchers will also find interesting new insights in
these experts' perspectives. This comprehensive book provides an
invaluable resource toward understanding the whole gamut of atoms,
molecules, and clusters.
Concepts and Methods in Modern Theoretical Chemistry: Statistical
Mechanics, the second book in a two-volume set, focuses on the
dynamics of systems and phenomena. A new addition to the series
Atoms, Molecules, and Clusters, this book offers chapters written
by experts in their fields. It enables readers to learn how
concepts from ab initio quantum chemistry and density functional
theory (DFT) can be used to describe, understand, and predict
chemical dynamics. This book covers a wide range of subjects,
including discussions on the following topics: Time-dependent DFT
Quantum fluid dynamics (QFD) Photodynamic control, nonlinear
dynamics, and quantum hydrodynamics Molecules in a laser field,
charge carrier mobility, and excitation energy transfer Mechanisms
of chemical reactions Nucleation, quantum Brownian motion, and the
third law of thermodynamics Transport properties of binary mixtures
Although most of the chapters are written at a level that is
accessible to a senior graduate student, experienced researchers
will also find interesting new insights in these experts'
perspectives. This book provides an invaluable resource toward
understanding the whole gamut of atoms, molecules, and clusters.
Concepts and Methods in Modern Theoretical Chemistry: Statistical
Mechanics, the second book in a two-volume set, focuses on the
dynamics of systems and phenomena. A new addition to the series
Atoms, Molecules, and Clusters, this book offers chapters written
by experts in their fields. It enables readers to learn how
concepts from ab initio quantum chemistry and density functional
theory (DFT) can be used to describe, understand, and predict
chemical dynamics. This book covers a wide range of subjects,
including discussions on the following topics: Time-dependent DFT
Quantum fluid dynamics (QFD) Photodynamic control, nonlinear
dynamics, and quantum hydrodynamics Molecules in a laser field,
charge carrier mobility, and excitation energy transfer Mechanisms
of chemical reactions Nucleation, quantum Brownian motion, and the
third law of thermodynamics Transport properties of binary mixtures
Although most of the chapters are written at a level that is
accessible to a senior graduate student, experienced researchers
will also find interesting new insights in these experts'
perspectives. This book provides an invaluable resource toward
understanding the whole gamut of atoms, molecules, and clusters.
In the 1970s, Density Functional Theory (DFT) was borrowed from
physics and adapted to chemistry by a handful of visionaries. Now
chemical DFT is a diverse and rapidly growing field, its progress
fueled by numerous developing practical descriptors that make DFT
as useful as it is vast. With 34 chapters written by 65 eminent
scientists from 13 different countries, Chemical Reactivity Theory:
A Density Functional View represents the true collaborative spirit
and excitement of purpose engendered by the study and use of DFT.
This work instructs readers on how concepts from DFT can be used to
describe, understand, and predict chemical reactivity. Prior
knowledge is not required as early chapters, written by the field's
original pioneers, cover basic ground-state DFT and its extensions
to time-dependent systems, excited states, and spin-polarized
molecules. While the text is accessible to senior undergraduate or
beginning graduate students, experienced researchers are certain to
find interesting new insights in the perspectives presented by
these seasoned experts. This remarkable one-of-a-kind resource-
Provides authoritative accounts on aspects of the theory of
chemical reactivity Describes various global reactivity
descriptors, such as electronegativity, hardness, and
electrophilicity Introduces and analyzes the usefulness of local
reactivity descriptors such as Fukui, shape, and electron
localization functions Offers an in-depth analysis of how chemical
reactivity changes during different physicochemical processes or in
the presence of external perturbations The book covers a gamut of
related topics such as methods for determining atoms-in-molecules,
population analysis, electrostatic potential, molecular quantum
similarity, aromaticity, and biological activity. It also discusses
the role of reactivity concepts in industrial and other practical
applications. Whether you are searching for new products or new
research projects, this is the ultimate guide for understanding
chemical reactivity.
Concepts and Methods in Modern Theoretical Chemistry: Electronic
Structure and Reactivity, the first book in a two-volume set,
focuses on the structure and reactivity of systems and phenomena. A
new addition to the series Atoms, Molecules, and Clusters, this
book offers chapters written by experts in their fields. It enables
readers to learn how concepts from ab initio quantum chemistry and
density functional theory (DFT) can be used to describe,
understand, and predict electronic structure and chemical
reactivity. This book covers a wide range of subjects, including
discussions on the following topics: DFT, particularly the
functional and conceptual aspects Excited states, molecular
electrostatic potentials, and intermolecular interactions General
theoretical aspects and application to molecules Clusters and
solids, electronic stress, and electron affinity difference The
information theory and the virial theorem New periodic tables The
role of the ionization potential Although most of the chapters are
written at a level that is accessible to a senior graduate student,
experienced researchers will also find interesting new insights in
these experts' perspectives. This comprehensive book provides an
invaluable resource toward understanding the whole gamut of atoms,
molecules, and clusters.
Atomic Clusters with Unusual Structure, Bonding and Reactivity:
Theoretical Approaches, Computational Assessment and Applications
reviews the latest computational tools and approaches available for
accurately assessing the properties of a cluster, while also
highlighting how such clusters can be adapted and utilized for the
development of novel materials and applications. Sections provide
an introduction to the computational methods used to obtain global
minima for clusters and effectively analyze bonds, outline
experimental approaches to produce clusters, discuss specific
applications, and explore cluster reactivity and usage across a
number of fields. Drawing on the knowledge of its expert editors
and contributors, this book provides a detailed guide to
ascertaining the stability, bonding and properties of atomic
clusters. Atomic clusters, which exhibit unusual properties, offer
huge potential as building blocks for new materials and novel
applications, but understanding their properties, stability and
bonding is essential in order to accurately understand,
characterize and manipulate them for further use. Searching for the
most stable geometry of a given cluster is difficult and becomes
even more so for clusters of medium and large sizes, where the
number of possible isomers sharply increase, hence this book
provides a unique and comprehensive approach to the topic and
available techniques and applications.
Chemical Modelling: Applications and Theory comprises critical
literature reviews of all aspects of molecular modelling. Molecular
modelling in this context refers to modelliing the structure,
properties and reactions of atoms, molecules and materials. Each
chapter provides a selective review of recent literature,
incorporating sufficient historical perspective for the
non-specialist to gain an understanding. With chemical modelling
covering such a wide range of subjects, this Specialist Periodical
Report serves as the first port of call to any chemist, biochemist,
materials scientist or molecular physicist needing to acquaint
themselves with major developments in the area.
Concepts and Methods in Modern Theoretical Chemistry, Two-Volume
Set focuses on the structure and dynamics of systems and phenomena.
A new addition to the series Atoms, Molecules, and Clusters, the
two books offer chapters written by experts in their fields. They
enable readers to learn how concepts from ab initio quantum
chemistry, density functional theory (DFT), and molecular
simulation can be used to describe, understand, and predict
electronic structure, chemical reactivity, and dynamics. The first
book focuses on the electronic structure and reactivity of
many-electron systems, and the second book deals with the
statistical mechanical treatment of collections of such systems.
Concepts and Methods in Modern Theoretical Chemistry: Electronic
Structure and Reactivity includes articles on DFT, particularly the
functional and conceptual aspects, excited states, molecular
electrostatic potentials, intermolecular interactions, general
theoretical aspects, application to molecules, clusters and solids,
electronic stress, the information theory, the virial theorem, new
periodic tables, the role of the ionization potential, electron
affinity difference, and more. Concepts and Methods in Modern
Theoretical Chemistry: Statistical Mechanics includes chapters on
time-dependent DFT, quantum fluid dynamics (QFD), photodynamic
control, nonlinear dynamics, molecules in laser fields, charge
carrier mobility, excitation energy transfer, chemical reactions,
quantum Brownian motion, the third law of thermodynamics, transport
properties, and nucleation. Although most of the chapters are
written at a level that is accessible to a senior graduate student,
experienced researchers will also find interesting new insights in
these experts' perspectives. This comprehensive set provides an
invaluable guide toward understanding the whole gamut of atoms,
molecules, and clusters.
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