000			01799nam a2200265Ia 4500
003			00IHBT
005			20140908102127.0
008			130910s9999 xx 000 0 und d
020			_a019855740X
041			_hENG
082			_a542.85
100			_aGrant, Guy H. _96137
245			_aComputational Chemistry _cGuy H. Grant, W. Graham Richards.
260			_aNew York _bOxford University Press _c1995
300			_aiv, 92p
440			_aOxford chemistry primers _v29 _96138
500			_aThe uses of computers in chemistry are many and varied, from the modelling of solid state systems to the design of complex molecules which can be used as drugs. This text provides an introduction to the many methods currently used by practicing computational chemists and shows the value of computers in modern chemical research. The authors describe the various computational techniques available and explain how they can be applied to single molecules, to assemblies of molecules, and to molecules undergoing reaction. An introductory chapter outlines the hardware and software available, and looks at some applications and developments. Subsequent chapters cover quantum mechanics, molecular mechanics, statistical mechanics, the modelling of biomolecules, and drug design. While emphasizing the use of computers to model biological systems, the authors explain how the methods can be applied to a wide range of chemical problems.
650			_aChemistry _92285
650			_a Chemistry Stimulation _96139
650			_aData processing _94995
700			_aRichards, W. G. _96140
856			_uhttp://www.loc.gov/catdir/enhancements/fy0604/94024733-d.html _yPublisher description
856			_uhttp://www.loc.gov/catdir/enhancements/fy0604/94024733-t.html _yTable of contents only
942			_cBOOK _2ddc
999			_c1760 _d1760
856			_uhttp://14.139.59.218:80/cgi-bin/koha/opac-detail.pl?biblionumber=1760 _yhttp://14.139.59.218:80/cgi-bin/koha/opac-detail.pl?biblionumber=1760