MARC record from Internet Archive

LEADER: 02314cam a22002894a 45e0
001 301449
005 20031021161515.0
008 030227s2001 nyua 001 0 eng
010 $a 00063341
035 $a44818433
040 $aDLC$cDLC$dUKM$dC#P$dAGL$dCOU$dIOJ
015 $aGBA1-Z6640
019 $a48485697$a50664455
020 $a0471333689
042 $apcc
050 00 $aQD39.3.M3$bY68 2001
049 $aXIMM
100 1 $aYoung, David C.,$d1964-
245 10 $aComputational chemistry :$ba practical guide for applying techniques to real world problems /$cDavid C. Young.
260 $aNew York :$bWiley,$cc2001.
300 $axxiv, 381 p. :$bill. ;$c25 cm.
500 $aIncludes index.
505 2 $aBasic topics. Fundamental principles -- Ab initio methods -- Semiempirical methods -- Density functional theory -- Molecular mechanics -- Molecular dynamics and Monte Carlo simulations -- Predicting molecular geometry -- Constructing a Z-matrix -- Using existing basis sets -- Molecular vibrations -- Population analysis -- Other chemical properties -- The importance of symmetry --Efficient use of computer resources -- How to conduct a computational research project -- Advanced topics. Finding transition structures -- Reaction coordinates -- Reaction rates -- Potential energy surfaces -- Conformation searching -- Fixing self-consistent field convergence problems -- QM/MM -- Solvation -- Electronic excited states -- Size consistency -- Spin contamination -- Basis set customization -- Force field customization -- Structure -- Property relationships -- Computing NMR chemical shifts -- Nonlinear optical properties -- Relativistic effects -- Band structures -- Mesoscale methods -- Synthesis route prediction -- Applications. The computational chemist's view of the periodic table -- Biomolecules -- Simulating liquids -- Polymers -- Solids and surfaces -- Appendix: Software packages -- Appendix 1: Integrated packages -- Appendix 2: Ab initio and DFT software -- Appendix 3: Semiempirical software -- Appendix 4: Molecular mechanics/molecular dynamics/Monte Carlo software -- Appendix 5: Graphics packages -- Appendix 6: Special-purpose programs.
650 0 $aChemistry$xMathematics.
650 0 $aChemistry$xData processing.
650 0 $aChemistry$xComputer simulation.
994 $aE0$bXIM