Computers in Chemistry

See also the separate category for "Computer/Calculator Interfacing" and the listings of software by subject area.

---

• Bachrach, Steven M.
• Computational Organic Chemistry
• 1st Edition
• John Wiley
• 2007
• 496 pp.
• 9780471713425
• $110

• Biggs, Pete
• Computers in Chemistry
• 1st Edition
• Oxford University Press
• 2000
• 96 pp.
• 9780198504467
• $26.5

• Billo, E. Joseph
• Excel for Chemists: A comprehensive Guide
• 2nd Edition
• John Wiley
• 2001
• 512 pp.
• 9780471394624
• $74.5

• Billo, E. Joseph
• Excel for Scientists and Engineers: Numerical Methods
• 1st Edition
• John Wiley
• 2007
• 480 pp.
• 9780471387343
• $52.95

• Cartwright, Hugh
• Using Artificial Intelligence in Chemistry and Biology: A Practical Guide
• 1st Edition
• CRC Press
• 2008
• 360 pp.
• 9780849384127
• $129.95

• Chau, Foo-tim, Alexander Kai-man Leung, Yi-zeng Liang, and Jun-bin Gao
• Chemometrics: From Basics to Wavelet Transform
• 1st Edition
• John Wiley
• 2004
• 336 pp.
• 9780471202424
• $121.95

• Chugani, Mahesh L., Abhay R. Samant, and Michael Cerna
• LabVIEW Signal Processing
• 1st Edition
• Pearson/Prentice Hall
• 1998
• 688 pp.
• 9780139724497
• $79

• Cook, David B.
• Handbook of Computational Quantum Chemistry
• Reprint Edition
• Dover Publications
• 1998
• 805 pp.
• 9780486443072
• $39.95

• Cramer, Christopher A.
• Essentials of Computational Chemistry: Theories and Models
• 2nd Edition
• John Wiley
• 2004
• 562 pp.
• 9780470091821
• $70

• Cropper, William H.
• Mathematica Computer Programs for Physical Chemistry
• 1st Edition
• Springer
• 1998
• 257 pp.
• 9780387983370
• $99.95

• Crouch, Stanley R. and F. James Holler
• Applications of Microsoft Excel in Analytical Chemistry
• 8th Edition
• Brooks/Cole - Cengage
• 2004
• 336 pp.
• 9780030355530
• $33.95

• Curtiss, L. A. and M. S. Gordon (editors)
• Computational Materials Chemistry: Methods and Applications
• 1st Edition
• Springer
• 2004
• 380 pp.
• 9781402017674
• $129

• de Levie, Robert
• Advanced Excel for Scientific Data Analysis
• 1st Edition
• Oxford University Press
• 2004
• 638 pp.
• 9780195152722
• $59.5

• Diamond, Dermont and Venita Hanratty
• Spreadsheet Applications in Chemistry Using Microsoft Excel
• 1st Edition
• John Wiley
• 1997
• 256 pp.
• 9780471140870
• $89.95

• Doucet, Jean-Pierre and Jacques Weber
• Computer-Aided Molecular Design
• 1st Edition
• Elsevier/Academic Press
• 1996
• 487 pp.
• 9780122212857
• $200

• Field, Martin J.
• A Practical Introduction to the Simulation of Molecular Systems
• 2nd Edition
• Cambridge University Press
• 2007
• 344 pp.
• 9780521852524
• $139.99

• Foresman, James B. and Aeleen Frisch
• Exploring Chemistry with Electronic Structure Methods
• 2nd Edition
• Gaussian
• 1996
• 354 pp.
• 9780963676931
• $42

• Frenkel, Daan and Berend Smit
• Understanding Molecular Simulation
• 2nd Edition
• Elsevier/Academic Press
• 2001
• 672 pp.
• 9780122673511
• $78.95

• Grant, Guy H. and W. Graham Richards
• Computational Chemistry (Oxford Chemistry Primers 29)
• 1st Edition
• Oxford University Press
• 1995
• 96 pp.
• 9780198557401
• $26.5

• Griffeath, David and Christopher Moore
• New Constructions in Cellular Automata
• 1st Edition
• Oxford University Press
• 2003
• 360 pp.
• 9780195137187
• $49.95

• Haile, J. M.
• Molecular Dynamics Simulation: Elementary Methods
• 1st Edition
• John Wiley
• 1997
• 512 pp.
• 9780471184393
• $121.95
• Previous edition was reviewed in Computers in Physics,1993 7 625

• Hehre, Warren J.
• A Guide to Molecular Mechanics and Quantum Chemical Calculations
• 1st Edition
• Wavefunction
• 2003
• 796 pp.
• 9781890661182
• $75

• Hehre, Warren J. A.J. Shusterman, and J.E. Nelson
• The Molecular Modeling Workbook for Organic Chemistry
• 6th Edition
• Wavefunction
• 1998
• 9781890661069
• $29.95

• Hehre, Warren J. Alan J. Shusterman, and Janet E. Nelson
• The Molecular Modeling Workbook
• 6th Edition
• Pearson/Prentice Hall
• 2006
• 112 pp.
• 9780132367318
• $32.6

• Hehre, Warren J., Alan J. Shusterman and W. Wayne Huang
• A Laboratory Book of Computational Organic Chemistry
• 1st Edition
• Wavefunction
• 1996
• 310 pp.
• 9780964349551
• $25

• Heine, Thomas, Jan-Ole Joswig, and Achim Gelessus
• Computational Chemistry Workbook
• 1st Edition
• John Wiley
• 2009
• 246 pp.
• 9783527324422
• $65

• Hill, Jörg-Rüdiger, Lalitha Subramanian, and Amitesh Maiti
• Molecular Modeling Techniques In Material Science
• 1st Edition
• CRC Press
• 2005
• 336 pp.
• 9780824724191
• $119.95

• Hinchliffe, Alan
• Modelling Molecular Structures
• 2nd Edition
• John Wiley
• 2000
• 354 pp.
• 9780471489931
• $110
• Reviewed in Journal of Chemical Education 2004 81 1573

• Hinchliffe, Alan
• Molecular Modelling for Beginners
• 2nd Edition
• John Wiley
• 2008
• 428 pp.
• 9780470513149
• $70

• Höltje, Hans-Dieter,Wolfgang Sippl, Didier Rognan and Gerd Folkers
• Molecular Modeling: Basic Principles and Applications
• 3rd Edition
• John Wiley
• 2008
• 320 pp.
• 9783527315680
• $90
• Reviewed in Journal of Chemical Education 2006 83(5) 706

• Jensen, Frank
• Introduction to Computational Chemistry
• 2nd Edition
• John Wiley
• 2006
• 624 pp.
• 9780470011867
• $200

• Kier, Lemont B. and Seybold, Paul G. and Cheng, Chao-Kun
• Modeling Chemical Systems using Cellular Automata
• 1st Edition
• Springer
• 2005
• 175 pp,
• 9781402036576
• $199

• Kirkup, Les
• Data Analysis with Excel: An Introduction for Physical Scientists
• 1st Edition
• Cambridge University Press
• 2002
• 464 pp.
• 9780521797375
• $75

• Leach, Andrew R.
• Molecular Modelling: Principles and Applications
• 2nd Edition
• Benjamin/Cummings
• 2001
• 744 pp.
• 9780582382107
• $112.8

• Lewars, Errol G.
• Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics
• 1st Edition
• Springer
• 2004
• 488 pp.
• 9781402074226
• $94

• Livingstone, David
• Data Analysis for Chemists: Applications to Qsar and Chemical Product Design
• 1st Edition
• Oxford University Press
• 1996
• 256 pp.
• 9780198557289
• $137.5

• Machita, Katsunosuke
• The Principles of Molecular Mechanics
• 1st Edition
• John Wiley
• 1999
• 328 pp.
• 9780471357278
• $240

• Moore, E. A (editor)
• The Molecular World: Molecular Modeling and Bonding w/CD
• 1st Edition
• Springer
• 2002
• 160 pp.(96 illus)
• 9780854046751
• $39.95
• Reviewed in Journal of Chemical Education 2004 81(3) 337

• Morrison, T. P.
• The Art of Computerized Measurement
• 1st Edition
• Oxford University Press
• 1998
• 304 pp. (includes computer disk)
• 9780198565413
• $67.5

• Pozrikidis, C.
• Numerical Computation in Science and Engineering
• 1st Edition
• Oxford University Press
• 1998
• 768 pp.
• 9780195112535
• $121.25

• Pretsch, Erno, Gabor Toth, Morton E. Munk, and Martin Badertscher
• Computer-Aided Structure Elucidation: Spectra Interpretation and Structure Generation
• 1st Edition
• John Wiley
• 2003
• 292 pp.
• 9783527306404
• $75

• Quinn, Charles Martin
• Computational Quantum Chemistry: An Interactive Introduction to Basis Set Theory
• 1st Edition
• Elsevier/Academic Press
• 2002
• 237 pp.
• 9780125696821
• $111

• Randall, Jack
• Advanced Chemistry with Vernier
• 1st Edition
• Vernier Software and Technology
• 2004
• 296 pp.
• 9781929075362
• $45
• Reviewed in Journal of Chemical Education200784(10) 1611

• Rapaport, D. C.
• The Art of Molecular Dynamics Simulation
• 3rd Edition
• Cambridge University Press
• 2004
• 564 pp.
• 9780521825689
• $99.99
• First edition reviewed in Journal of Chemical Education 1999 76 325

• Rappe, Anthony K. and Carla J. Casewit
• Molecular Mechanics Across Chemistry
• 1st Edition
• University Science Books
• 1997
• 444 pp.
• 9780935702774
• $70
• Reviewed in Journal of Chemical Education 1999 76 325

• Richards, Derek
• Advanced Mathematical Methods with Maple
• 1st Edition
• Cambridge University Press
• 2001
• 878 pp.
• 9780521770101
• $175

• Rode, Bernd M., Thomas S. Hofer, and Michael D. Kugler
• The Basics of Theoretical and Computational Chemistry
• 1st Edition
• John Wiley
• 2007
• 195 pp.
• 9783527317738
• $85

• Rogers, D. W.
• Computational Chemistry Using the PC
• 3rd Edition
• John Wiley
• 2003
• 349 pp.
• 9780471428008
• $94.95
• Reviewed in Journal of Chemical Education 2004 81 1423

• Russo, Mark F. and Martin M. Echols
• Automating Science and Engineering Laboratories with Visual Basic
• 1st Edition
• John Wiley
• 1999
• 384 pp.
• 9780471254935
• $49.95

• Sapse, Anne-Marie
• Molecular Orbital Calculations for Biological Systems
• 1st Edition
• Oxford University Press
• 1998
• 256 pp.
• 9780195098730
• $135

• Schlecht, M. F.
• Molecular Modeling on the PC
• 1st Edition
• John Wiley
• 1997
• 763 pp.
• 9780471185673
• $217.5

• Schneider, Gisbert and Karl-Heinz Baringhaus
• Molecular Design: Concepts and Applications
• 1st Edition
• John Wiley
• 2008
• 277 pp.
• 9783527314324
• $75

• Sime, Rodney
• Physical Chemistry Calculations
• 1st Edition
• Benjamin Cumings
• 2005
• 850 pp.
• 9780805330892
• $33.2

• Smith, W. B.
• Introduction to Theoretical Organic Chemistry and Molecular Modelling
• 1st Edition
• John Wiley
• 1996
• 208 pp.
• 9780471186434
• $120

• Tsai, C. Stan
• An Introduction to Computational Biochemistry
• 1st Edition
• John Wiley
• 2002
• 368 pp.
• 9780471401209
• $95.5
• Reviewed in Journal of Chemical Education 2003 80(1) 32

• Warshel, Arieh
• Computer Modeling of Chemical Reactions in Enzymes and Solutions
• 1st Edition
• John Wiley
• 1997
• 256 pp.
• 9780471184409
• $127.5

• Whitaker, Benjamin
• Imaging in Molecular Dynamics: Technology and Applications
• 1st Edition
• Cambridge University Press
• 2003
• 266 pp.
• 9780521810593
• $147

• Young, David
• Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems
• 1st Edition
• John Wiley
• 2004
• 408 pp.
• 9780471333685
• $116.95

• Zupan, Jure and Johann Gasteiger
• Neural Networks in Chemistry and Drug Design
• 2nd Edition
• John Wiley
• 1999
• 402 pp.
• 9783527297795
• $75