000			02562cam a22003857a 4500
999			_c167427 _d167427
020			_a9783540773023 (hbk. : alk. paper)
020			_a3540773029 (hbk. : alk. paper)
040			_cCUS
082	0	4	_a541.22 _bRAM/C
100	1		_aRamachandran, K. I.
245	1	0	_aComputational chemistry and molecular modeling: principles and applications/ _cK.I. Ramachandran, G. Deepa, K. Namboori.
260			_aBerlin : _bSpringer, _cc2008.
300			_axxi, 397 p. : _bill. (some col.) ; _c25 cm.
500			_a"An exclusive URL (http://www.amrita.edu/cen/ccmm/) for this book with the required support materials has been provided for readers ..."--Preface.
504			_aIncludes bibliographical references and index.
505	0	0	_g1. _tIntroduction -- _g2. _tSymmetry and Point Groups -- _g3. _tQuantum Mechanics: A Brief Introduction -- _g4. _tHuckel Molecular Orbital Theory -- _g5. _tHartree-Fock Theory -- _g6. _tBasis Sets -- _g7. _tSemiempirical Methods -- _g8. _tAb Initio Method -- _g9. _tDensity Functional Theory -- _g10. _tReduced Density Matrix -- _g11. _tMolecular Mechanics -- _g12. _tModeling of Molecules Through Computational Methods -- _g13. _tHigh Performance Computing -- _g14. _tResearch in Computational Chemistry and Molecular Modeling -- _g15. _tBasic Mathematics for Computational Chemistry -- _gA. _tOperators -- _gB. _tHuckel MO Heteroatom Parameters -- _gC. _tUsing Microsoft Excel to Balance Chemical Equations -- _gD. _tSimultaneous Spectrophotometric Analysis -- _gE. _tBond Enthalpy of Hydrocarbons -- _gF. _tGraphing Chemical Analysis Data -- _gG. _tTitration Data Plotting -- _gH. _tCurve Fitting in Chemistry -- _gI. _tSolvation of Potassium Fluoride -- _gJ. _tPartial Molal Volume of ZnCl[subscript 2].
650		0	_aChemistry, Physical and theoretical _xData processing.
650		0	_aMolecules _xModels _xComputer simulation.
700			_aNamboori, K.
700			_aDeepa, G.
942			_cWB16