Computer software applications in chemistry

Book · Wed Jan 01 04:00:00 EST 1986

OSTI ID:6163973

Jurs, P

This book introduces chemists to the different ways that computers are used to assist in the examination of chemical data. Jurs, a renowned researcher in this field, notes that chemists now need sufficient computer skills to practice their profession. This book is not concerned with interfacing instruments to computers, but rather with what a chemist will do with the large amounts of data that computerized instruments are capable of generating. Topics range from traditional, numerical techniques to newer, nonumerical topics of expert systems and chemical structure handling. The level of coverage is introductory, thus chemists interested in chemical applications of computers will find this book to be a suitable starting point. The book is divided into four parts, each of which has several chapters. Part 1, Introduction, describes the important concepts in computerized hardware and software, discusses the propagation of errors, and makes some suggestions about writing successful computer codes. Part 2, Numerical Methods, consists of seven chapters that address topics such as curve fitting, Monte Carlo simulation, and simplex optimization. Part 3, Nonnumerical Methods, discusses chemical structure handling, molecular mechanics, pattern recognition, expert systems, and spectroscopic library searching. Part 4, Graphics, has two chapters on the display of data and the display of molecules.

• OSTI ID: 6163973
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
99 GENERAL AND MISCELLANEOUS
990220 -- Computers
Computerized Models
& Computer Programs-- (1987-1989)
CALCULATION METHODS
CHEMISTRY
COMPUTERS
DATA ANALYSIS
DOCUMENT TYPES
OPTIMIZATION
REVIEWS
USES