In-vitro materials design : (Record no. 18918)

MARC details
000 -LEADER
fixed length control field 06254cam a2200601Ii 4500
001 - CONTROL NUMBER
control field ocn908685727
003 - CONTROL NUMBER IDENTIFIER
control field OCoLC
005 - DATE AND TIME OF LATEST TRANSACTION
control field 20230823095408.0
006 - FIXED-LENGTH DATA ELEMENTS--ADDITIONAL MATERIAL CHARACTERISTICS--GENERAL INFORMATION
fixed length control field m o d
007 - PHYSICAL DESCRIPTION FIXED FIELD--GENERAL INFORMATION
fixed length control field cr cnu|||unuuu
008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION
fixed length control field 150511s2015 gw ob 001 0 eng d
040 ## - CATALOGING SOURCE
Original cataloging agency N$T
Language of cataloging eng
Description conventions rda
-- pn
Transcribing agency N$T
Modifying agency N$T
-- IDEBK
-- DG1
-- RECBK
-- CDX
-- COO
-- VRC
-- UPM
-- DEBSZ
-- DEBBG
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
ISBN 9783527667352
Qualifying information electronic bk.
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
ISBN 3527667350
Qualifying information electronic bk.
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
ISBN 9783527667383
Qualifying information electronic bk.
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
ISBN 3527667385
Qualifying information electronic bk.
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
Cancelled/invalid ISBN 9783527334230
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
ISBN 3527334238
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
ISBN 9783527334230
029 1# - (OCLC)
OCLC library identifier AU@
System control number 000055511298
029 1# - (OCLC)
OCLC library identifier DEBSZ
System control number 453343805
029 1# - (OCLC)
OCLC library identifier DEBBG
System control number BV042991527
029 1# - (OCLC)
OCLC library identifier DEBBG
System control number BV043397778
035 ## - SYSTEM CONTROL NUMBER
System control number (OCoLC)908685727
050 #4 - LIBRARY OF CONGRESS CALL NUMBER
Classification number TA403
072 #7 - SUBJECT CATEGORY CODE
Subject category code TEC
Subject category code subdivision 009000
Source bisacsh
072 #7 - SUBJECT CATEGORY CODE
Subject category code TEC
Subject category code subdivision 035000
Source bisacsh
082 04 - DEWEY DECIMAL CLASSIFICATION NUMBER
Classification number 620.1/1
Edition number 23
049 ## - LOCAL HOLDINGS (OCLC)
Holding library MAIN
100 1# - MAIN ENTRY--PERSONAL NAME
Personal name Leitsmann, Roman,
Relator term author.
245 10 - TITLE STATEMENT
Title In-vitro materials design :
Remainder of title modern atomistic simulation methods for engineers /
Statement of responsibility, etc Roman Leitsmann, Philipp Plänitz, and Michael Schreiber.
264 #1 -
-- Weinheim, Germany :
-- Wiley-VCH,
-- [2015]
300 ## - PHYSICAL DESCRIPTION
Extent 1 online resource.
336 ## -
-- text
-- txt
-- rdacontent
337 ## -
-- computer
-- c
-- rdamedia
338 ## -
-- online resource
-- cr
-- rdacarrier
504 ## - BIBLIOGRAPHY, ETC. NOTE
Bibliography, etc Includes bibliographical references and index.
588 0# -
-- Vendor-supplied metadata.
505 0# - FORMATTED CONTENTS NOTE
Formatted contents note Machine generated contents note: pt. I Basic Physical and Mathematical Principles -- 1.Introduction -- 2.Newtonian Mechanics and Thermodynamics -- 2.1.Equation of Motion -- 2.2.Energy Conservation -- 2.3.Many Body Systems -- 2.4.Thermodynamics -- 3.Operators and Fourier Transformations -- 3.1.Complex Numbers -- 3.2.Operators -- 3.3.Fourier Transformation -- 4.Quantum Mechanical Concepts -- 4.1.Heuristic Derivation -- 4.2.Stationary Schrodinger Equation -- 4.3.Expectation Value and Uncertainty Principle -- 5.Chemical Properties and Quantum Theory -- 5.1.Atomic Model -- 5.2.Molecular Orbital Theory -- 6.Crystal Symmetry and Bravais Lattice -- 6.1.Symmetry in Nature -- 6.2.Symmetry in Molecules -- 6.3.Symmetry in Crystals -- 6.4.Bloch Theorem and Band Structure -- pt. II Computational Methods -- 7.Introduction -- 8.Classical Simulation Methods -- 8.1.Molecular Mechanics -- 8.2.Simple Force-Field Approach -- 8.3.Reactive Force-Field Approach -- 9.Quantum Mechanical Simulation Methods -- 9.1.Born -- Oppenheimer Approximation and Pseudopotentials -- 9.2.Hartree -- Fock Method -- 9.3.Density Functional Theory -- 9.4.Meaning of the Single-Electron Energies within DFT and HF -- 9.5.Approximations for the Exchange -- Correlation Functional Exc -- 9.5.1.Local Density Approximation -- 9.5.2.Generalized Gradient Approximation -- 9.5.3.Hybrid Functionals -- 9.6.Wave Function Representations -- 9.6.1.Real-Space Representation -- 9.6.2.Plane Wave Representation -- 9.6.3.Local Basis Sets -- 9.6.4.Combined Basis Sets -- 9.7.Concepts Beyond HF and DFT -- 9.7.1.Quasiparticle Shift and the GW Approximation -- 9.7.2.Scissors Shift -- 9.7.3.Excitonic Effects -- 9.7.4.TDDFT -- 9.7.5.Post-Hartree -- Fock Methods -- 9.7.5.1.Configuration Interaction (CI) -- 9.7.5.2.Coupled Cluster (CC) -- 9.7.5.3.Møller -- Plesset Perturbation Theory (MPn) -- 10.Multiscale Approaches -- 10.1.Coarse-Grained Approaches -- 10.2.QM/MM Approaches -- 11.Chemical Reactions -- 11.1.Transition State Theory -- 11.2.Nudged Elastic Band Method -- pt. III Industrial Applications -- 12.Introduction -- 13.Microelectronic CMOS Technology -- 13.1.Introduction -- 13.2.Work Function Tunability in High-K Gate Stacks -- 13.2.1.Concrete Problem and Goal -- 13.2.2.Simulation Approach -- 13.2.3.Modeling of the Bulk Materials -- 13.2.4.Construction of the HKMG Stack Model -- 13.2.5.Calculation of the Band Alignment -- 13.2.6.Simulation Results and Practical Impact -- 13.3.Influence of Defect States in High-K Gate Stacks -- 13.3.1.Concrete Problem and Goal -- 13.3.2.Simulation Approach and Model System -- 13.3.3.Calculation of the Charge Transition Level -- 13.3.4.Simulation Results and Practical Impact -- 13.4.Ultra-Low-K Materials in the Back-End-of-Line -- 13.4.1.Concrete Problem and Goal -- 13.4.2.Simulation Approach -- 13.4.3.The Silylation Process: Preliminary Considerations -- 13.4.4.Simulation Results and Practical Impact -- 14.Modeling of Chemical Processes -- 14.1.Introduction -- 14.2.GaN Crystal Growth -- 14.2.1.Concrete Problem and Goal -- 14.2.2.Simulation Approach -- 14.2.3.ReaxFF Parameter Training Scheme -- 14.2.4.Set of Training Structures: ab initio Modeling -- 14.2.5.Model System for the Growth Simulations -- 14.2.6.Results and Practical Impact -- 14.3.Intercalation of Ions into Cathode Materials -- 14.3.1.Concrete Problem and Goal -- 14.3.2.Simulation Approach -- 14.3.3.Calculation of the Cell Voltage -- 14.3.4.Obtained Structural Properties of Lix V2 O5 -- 14.3.5.Results for the Cell Voltage -- 15.Properties of Nanostructured Materials -- 15.1.Introduction -- 15.2.Embedded PbTe Quantum Dots -- 15.2.1.Concrete Problem and Goal -- 15.2.2.Simulation Approach -- 15.2.3.Equilibrium Crystal Shape and Wulff Construction -- 15.2.4.Modeling of the Embedded PbTe Quantum Dots -- 15.2.5.Obtained Structural Properties -- 15.2.6.Internal Electric Fields and the Quantum Confined Stark Effect -- 15.3.Nanomagnetism -- 15.3.1.Concrete Problem and Goal -- 15.3.2.Construction of the Silicon Quantum Dots -- 15.3.3.Ab initio Simulation Approach -- 15.3.4.Calculation of the Formation Energy -- 15.3.5.Resulting Stability Properties -- 15.3.6.Obtained Magnetic Properties.
526 ## - STUDY PROGRAM INFORMATION NOTE
Department Physical Science
650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM
Topical term or geographic name as entry element Materials science.
650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM
Topical term or geographic name as entry element Materials
General subdivision Design.
650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM
Topical term or geographic name as entry element Materials
General subdivision Simulation methods.
650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM
Topical term or geographic name as entry element Materials
General subdivision Models.
650 #7 - SUBJECT ADDED ENTRY--TOPICAL TERM
Topical term or geographic name as entry element TECHNOLOGY & ENGINEERING / Engineering (General)
Source of heading or term bisacsh
650 #7 - SUBJECT ADDED ENTRY--TOPICAL TERM
Topical term or geographic name as entry element TECHNOLOGY & ENGINEERING / Reference
Source of heading or term bisacsh
655 #4 - INDEX TERM--GENRE/FORM
Genre/form data or focus term Electronic books.
700 1# - ADDED ENTRY--PERSONAL NAME
Personal name Planitz, Philipp,
Relator term author.
700 1# - ADDED ENTRY--PERSONAL NAME
Personal name Schreiber, Michael,
Dates associated with a name 1954-
Relator term author.
776 08 - ADDITIONAL PHYSICAL FORM ENTRY
Display text Erscheint auch als:
Main entry heading Leitsmann, Roman, 1979
Title In-vitro materials design
856 40 - ELECTRONIC LOCATION AND ACCESS
Uniform Resource Identifier <a href="http://dx.doi.org/10.1002/9783527667352">http://dx.doi.org/10.1002/9783527667352</a>
Public note Wiley Online Library
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-- 92
-- DG1

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