Some Features of Java Language Illustrated through Examples from Chemistry

Abstract

Computer programming has been used effectively by theoretical chemists and organic chemists to solve various types of problem in chemistry. Initially the languages used for computations in chemistry were FORTRAN and BASIC. Later the Pascal language was used for solving problems in chemistry and physics. Recently the languages C and C++ and Java have been used to solve problems in chemistry. In this paper I will illustrate features of C, C++ choosing examples from chemistry. Computer programming has been used effectively by theoretical chemists and organic chemists to solve various types of problem in chemistry. Initially the languages used for computations in chemistry were FORTRAN and BASIC. Later the Pascal language was used for solving problems in chemistry and physics. Recently the languages C and C++ and Java have been used to solve problems in chemistry. In this paper I will illustrate features of C, C++ choosing examples from chemistry.
Some examples presented in this these languages are
Program to calculate reduced mass of homo diatomic or hetero diatomic
Program to calculate the molecular weight of a tetra atomic system ABCD
Program to calculate NMR frequencies of spin 1/2 nuclei only
Program to calculate NMR and ESR frequencies
The examples presented in Java 2 are
Program to calculate unit cell dimension of a crystal
Program to generate the chair form and boat form of cyclohexane.
The examples presented in this monograph will help researchers in theoretical chemistry and organic chemistry to develop their own software.