عنوان
پدید آورنده
موضوع
رده
QC 20.7 .D43 S55 2009
QC
20
.
7
.
D43
S55
2009
کتابخانه
محل استقرار
OTHER STANDARD IDENTIFIER
Standard Number
electronic
TITLE AND STATEMENT OF RESPONSIBILITY
First Statement of Responsibility
Sholl, David S.
Title Proper
Density functional theory : a practical introduction
.PUBLICATION, DISTRIBUTION, ETC
Place of Publication, Distribution, etc.
Hoboken, N.J.
Name of Publisher, Distributor, etc.
Wiley
Date of Publication, Distribution, etc.
2009
PHYSICAL DESCRIPTION
Specific Material Designation and Extent of Item
xii, 238 p. : ill. ; 25 cm
GENERAL NOTES
Text of Note
Includes bibliographical references and index
NOTES PERTAINING TO TITLE AND STATEMENT OF RESPONSIBILITY
Text of Note
David S. Sholl, Janice A. Steckel
CONTENTS NOTE
Text of Note
What Is Density Functional Theory? -- DFT Calculations for Simple Solids -- Nuts and Bolts of DFT Calculations -- DFT Calculations for Surfaces of Solids -- DFT Calculations of Vibrational Frequencies -- Calculating Rates of Chemical Processes Using Transition State Theory -- Equilibrium Phase Diagrams from Ab Initio Thermodynamics -- Electronic Structure and Magnetic Properties -- Ab Initio Molecular Dynamics -- Accuracy and Methods beyond "Standard" Calculations
TOPICAL NAME USED AS SUBJECT
Entry Element
، Density functionals
Entry Element
، Mathematical physics
Entry Element
، Quantum chemistry
LIBRARY OF CONGRESS CLASSIFICATION
Class number
QC
20
.
7
.
D43
S55
2009
PERSONAL NAME - PRIMARY RESPONSIBILITY
Relator Code
AU
AU Steckel, Janice A
TI
