Modern Computational Chemistry: A Practical Guide
Autor Martin Korth, Tobias Schwabe, Lars Goerigken Limba Engleză Paperback – 8 mar 2021
This results in a comprehensive overview of the new and improved methods developed over the last decade in the area of computational chemistry. Following a brief theoretical introduction to these methods, special focus is placed on the application of specific methods for corresponding questions. This involves outlining the choice of the most suitable method for the calculation of transition states, solvent effects, and spectroscopic properties of several compound classes. Finally, applications in various fields including materials science and drug design are described using many practical examples. Links to and information about corresponding application software and data enable readers to use the latest methods. Consequently, this highly didactic book serves not only as a guide to applications but also allows an interpretation of the computational results.
All set to become the principal reference source for graduates and researchers in academia and industry who are applying or starting to apply computational methods as well as those who need to interpret or evaluate the results.
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Specificații
ISBN-13: 9783527341924
ISBN-10: 3527341927
Pagini: 350
Dimensiuni: 170 x 244 mm
Editura: Wiley Vch
Locul publicării:Weinheim, Germany
ISBN-10: 3527341927
Pagini: 350
Dimensiuni: 170 x 244 mm
Editura: Wiley Vch
Locul publicării:Weinheim, Germany
Public țintă
Ph.D. Students in Chemistry, Master′s Students in Chemistry, Chemists in Industry, Structural Chemists, Catalytic Chemists, Organic Chemists, Inorganic Chemists, Libraries, Spectroscopists, Theoretical ChemistsCuprins
INTRODUCTION
PART I: Theoretical Basis
WAVE FUNCTION THEORY FOR ELECTRONIC GROUND STATES
The Time–Independent Schrödinger Equation
Approximations to the many–electron Wave Function
Linear Variation Principle
Hartree–Fock Theory
Semi–Empirical Methods
Electron Correlation Methods
Multi–Reference Methods
DENSITY FUNCTIONAL THEORY FOR ELECTRONIC GROUND STATES
The 1st Hohenberg–Kohn Theorem
Orbital–Free DFT
Kohn–Sham DFT
Jacob′s Ladder
Kohn–Sham DFT and London Dispersion
WFT AND DFT FOR EXCITED STATES
PART II: Practical Considerations
GENERAL CONSIDERATIONS
QM Calculations
Basis Sets
Atomic–Orbital Basis Sets
BSSE
Periodic QM Calculations
MOLECULAR THERMOCHEMISTRY
Typical Reactions
Noncovalent Interactions
London Dispersion and Thermochemistry
Delta H und Delta G
GEOMETRY OPTIMISATIONS
Local and Global Minima
TS Search Techniques
THEORETICAL SPECTROSCOPY
Electronic Absorption Spectroscopy
Emission Spectroscopy
IR and Raman
NMR
SOLVENT EFFECTS
Explicit
Implicit
Mmixed Approaches
CHEMICAL CONCEPTS
Wave Function Analysis
Fukui Functions
PART III: Applications
REVEALING A REACTION MECHANISM
SEARCHING THE CONFORMATIONAL SPACE
THEORETICAL SPECTROSCOPY APPLIED
MATERIAL SCIENCE APPLICATIONS
SCREENING MATERIALS
BIOMOLECULAR INTERACTIONS
COMPUTATIONAL DRUG DESIGN
GENERAL RECOMMENDATIONS
SUMMARY
PART I: Theoretical Basis
WAVE FUNCTION THEORY FOR ELECTRONIC GROUND STATES
The Time–Independent Schrödinger Equation
Approximations to the many–electron Wave Function
Linear Variation Principle
Hartree–Fock Theory
Semi–Empirical Methods
Electron Correlation Methods
Multi–Reference Methods
DENSITY FUNCTIONAL THEORY FOR ELECTRONIC GROUND STATES
The 1st Hohenberg–Kohn Theorem
Orbital–Free DFT
Kohn–Sham DFT
Jacob′s Ladder
Kohn–Sham DFT and London Dispersion
WFT AND DFT FOR EXCITED STATES
PART II: Practical Considerations
GENERAL CONSIDERATIONS
QM Calculations
Basis Sets
Atomic–Orbital Basis Sets
BSSE
Periodic QM Calculations
MOLECULAR THERMOCHEMISTRY
Typical Reactions
Noncovalent Interactions
London Dispersion and Thermochemistry
Delta H und Delta G
GEOMETRY OPTIMISATIONS
Local and Global Minima
TS Search Techniques
THEORETICAL SPECTROSCOPY
Electronic Absorption Spectroscopy
Emission Spectroscopy
IR and Raman
NMR
SOLVENT EFFECTS
Explicit
Implicit
Mmixed Approaches
CHEMICAL CONCEPTS
Wave Function Analysis
Fukui Functions
PART III: Applications
REVEALING A REACTION MECHANISM
SEARCHING THE CONFORMATIONAL SPACE
THEORETICAL SPECTROSCOPY APPLIED
MATERIAL SCIENCE APPLICATIONS
SCREENING MATERIALS
BIOMOLECULAR INTERACTIONS
COMPUTATIONAL DRUG DESIGN
GENERAL RECOMMENDATIONS
SUMMARY
Notă biografică
Martin
Korth
is
a
Junior
Professor
for
Computational
Materials
Science
at
Ulm
University.
He
studied
Chemistry
at
the
University
of
Münster
and
did
his
PhD
under
the
supervision
of
Stefan
Grimme.
After
postdoc
stays
with
Pavel
Hobza
at
the
Czech
Academy
of
Sciences
in
computational
biochemistry,
with
Mike
Towler
at
the
University
of
Cambridge
in
theoretical
physics
and
with
Walter
Thiel
at
the
MPI
Mülheim,
he
moved
to
his
current
position
at
Ulm
University.
His
research
focuses
on
molecular
materials
for
electrochemical
energy
storage
and
quantum
mechanical
(QM)
approaches
to
virtual
drug
design.
Korth
contributed
amongst
others
to
the
development
of
enhanced
semi–empirical
QM
methods
for
biomolecular
interactions.
His
expertise
has
been
acknowledged
with
several
research
scholarships
and
grants.
He
maintains
collaborations
with
theoretically
and
experimentally
working
researchers
in
Ulm,
Münster,
Bonn,
Kopenhagen
and
Berkeley.
Tobias Schwabe became Junior Professor for Theoretical Chemistry at the University of Hamburg at the age of 31. He studied Chemistry at the University of Münster and did his PhD under the supervision of Stefan Grimme. The work was focused on the development and application of double hybrid density functional methods. The impact of this work was honoured with a Feodor–Lynen fellowship from the Alexander von Humboldt Foundation which enabled a postdoctoral stay at the Aarhus University with Ove Christiansen. There, Schwabe switched topics and contributed to the improvement of a multi–scalar polarizable embedding QM/MM approach for coupled cluster. In his work, he is now routinely applying computational chemistry methods ranging from classical MD simulations to local coupled cluster methods.
Lars Goerigk is an independent group leader at the School of Chemistry at The University of Melbourne. He did his PhD with Prof. Stefan Grimme in Münster in 2011, and then moved to Australia on a postdoctoral scholarship funded by the Germany Academy of Sciences "Leopoldina" to work in the group of Prof. Jeffrey R. Reimers at The University of Sydney. In April 2014, he relocated to The University of Melbourne. His position is funded with a Discovery Early Career Research Award (DECRA) from the Australian Research Council, Australia´s most–prestigious research–funding scheme for early–career researchers. Dr. Goerigk maintains collaborations at the local, national and international level with various experimental and theoretical research groups. His area of expertise is density functional theory (DFT) development, DFT applications to electronic ground– and excited–state related problems, the description of noncovalent interactions, and the computational treatment of biomolecular structures. His expertise has been acknowledged with several research scholarships, grants and prizes. Despite being an early–career researcher, his contributions have made a decisive impact with an average number of nearly 100 citations per published research article.
Tobias Schwabe became Junior Professor for Theoretical Chemistry at the University of Hamburg at the age of 31. He studied Chemistry at the University of Münster and did his PhD under the supervision of Stefan Grimme. The work was focused on the development and application of double hybrid density functional methods. The impact of this work was honoured with a Feodor–Lynen fellowship from the Alexander von Humboldt Foundation which enabled a postdoctoral stay at the Aarhus University with Ove Christiansen. There, Schwabe switched topics and contributed to the improvement of a multi–scalar polarizable embedding QM/MM approach for coupled cluster. In his work, he is now routinely applying computational chemistry methods ranging from classical MD simulations to local coupled cluster methods.
Lars Goerigk is an independent group leader at the School of Chemistry at The University of Melbourne. He did his PhD with Prof. Stefan Grimme in Münster in 2011, and then moved to Australia on a postdoctoral scholarship funded by the Germany Academy of Sciences "Leopoldina" to work in the group of Prof. Jeffrey R. Reimers at The University of Sydney. In April 2014, he relocated to The University of Melbourne. His position is funded with a Discovery Early Career Research Award (DECRA) from the Australian Research Council, Australia´s most–prestigious research–funding scheme for early–career researchers. Dr. Goerigk maintains collaborations at the local, national and international level with various experimental and theoretical research groups. His area of expertise is density functional theory (DFT) development, DFT applications to electronic ground– and excited–state related problems, the description of noncovalent interactions, and the computational treatment of biomolecular structures. His expertise has been acknowledged with several research scholarships, grants and prizes. Despite being an early–career researcher, his contributions have made a decisive impact with an average number of nearly 100 citations per published research article.
Descriere
Adopting
a
distinct
practical
approach,
this
is
the
first
book
to
concentrate
on
the
application
of
modern
computational
methods
without
assuming
an
advanced
background
in
theoretical
chemistry
or
mathematics.