Paper Title
Holistic Analysis of Problem Spaces, Algorithmic Solutions and its Corresponding ICT Implementation in Computational Chemistry

Abstract
Abstract - Digital Transformation and scientific computing will help to address some of the challenges in computational chemistry and process systems particularly computational tasks that scale exponentially with various computational problems from chemistry domain. To design Knowledge Management ( KM) base therefore has a lot to offer to a chemistry lab. Our main purpose is to identify computational problems of high priority to progress in chemical knowledge management initiatives that should be undertaken with support provided in the development of open source ICT tools for the computational chemistry domain. This paper presents algorithms, software development and computational complexity analysis for problems arising in the Computational Chemistry domain. This assembled information on problem spaces, algorithmic solution and corresponding ICT implementation will be valuable resource to those charged for sharing, reusing, creating and researching new theories, principles in computational chemistry. This paper also insight the mapping of solution, problem and implementation spaces with interrelated attributes which will help to the chemical and related scientific research and software development community. Keywords - Information Communication Technology (ICT), Knowledge Management(KM),Computational Chemistry(CC), problem space.