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DWL 305

The document discusses the applications of computer technology in chemistry, covering topics such as programming in BASIC, flow charting, and various software tools used for teaching and research. It includes examples of programs for calculating normality, molarity, average, and standard deviation. Additionally, it highlights specific software packages like PC-Model and HyperChem, along with references for further reading.

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ashrivasatava21
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8 views107 pages

DWL 305

The document discusses the applications of computer technology in chemistry, covering topics such as programming in BASIC, flow charting, and various software tools used for teaching and research. It includes examples of programs for calculating normality, molarity, average, and standard deviation. Additionally, it highlights specific software packages like PC-Model and HyperChem, along with references for further reading.

Uploaded by

ashrivasatava21
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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COMPUTER APPLICATIONS IN

CHEMISTRY-Part - I

Kishor Arora
Prof. of Chemistry
Govt. P.G Auto. College,
Datia ( M.P.)
Topics covered
• Introduction to Computers
• General Information
• Some related terminology
• Flow Charting- Concept
• Some flow charts- examples
• Concept of Programming- BASIC language
• Some Programmes in BASIC
Program for COL or Normality & Molarity
PROGRAM FOR AV & SD OF DATA
PROGRAM TO CALL µ S + L
Further Reading
• Computers For Chemists by K. V. Raman, Tata
McGraw Hill Publication.
• Computer Applications in Chemistry by Kishor
Arora, Anmol Publications New Delhi’s
Publication.
Feel Free to contact for further
information

• Via College’s email: [email protected]


• Best Of Luck
Computers Applications In
Chemistry Part -II
Kishor Arora
Prof.- Of Chemistry,
Govt. Postgraduate College, Datia,
(M.P.) 475 661
Topics Covered
• Some More Examples – Programmes in BASIC
• Introduction to Computer Softwares used for
teaching and research in Chemistry
• Classification of these Softwares.
• A little bit of uses of these softwares.
Program for COL or Normality & Molarity
PROGRAM FOR AV & SD OF DATA
PROGRAM TO CALL µ S + L
• PC-Model, from
PC-MODEL
Serena Software
(http://www.serenasoft.com/pcm8.html) is a less well-
known commercial molecular modeling software
package. PCModel is primarily a molecular mechanics
(MM) computational package, but it can also serve as a
front-end, or interface, to other packages such as
Gaussian, GAMESS, MOPAC, and others. PC-Model can
also read output files from most of the other codes, and
display the results of those calculations as visualizations.
• PC-Model is a cross-platform software package,
meaning that it runs on most types of computers,
including Windows, Macintosh, and UNIX/Linux
operating systems. It should be noted that most, but not
all, software packages are cross-platform to ensure
competitiveness in an increasingly challenging
marketplace. Many of these codes have their origin as
UNIX programs, and many have been ported, or re-
written, to run on the more commonly found Windows
machines. More and more packages, however, are being
ported to Macintosh computers.
HYPERCHEM
HyperChem, produced by HyperCube, Inc.
(http://www.hyper.com/), is the last of the “featured” software
packages described in this chapter. HyperChem is a cross-
platform computational package that provides a full-range of
computational methods (molecular mechanics, semi-empirical,
ab initio, and DFT) in a user-friendly graphical interface. A
window from hyperchem is shown below :
Feel free to Contact for further
Questions

• Through College email:


[email protected]
REFERENCES AND
ACKNOWLEDGEMENTS
1. Computers In Chemistry; K.V. Raman; Tata
McGraw Hill;
2. Computer Applications In Chemistry;
Kishor Arora; Anmol Publications Pvt. Ltd.
(2004).
http://en.wikipedia.org/
https://www.google.com

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