Exploration of Reaction Pathways and Chemical Transformation Networks

For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly. These approaches differ in their application range, the level of completeness of the exploration, as well as the amount of heuristics and human intervention required. Here, we describe and compare the different approaches based on these criteria. Future directions leveraging the strengths of chemical heuristics, human interaction, and physical rigor are discussed.Comment: 48 pages, 4 figure

Database Systems - Present and Future

The database systems have nowadays an increasingly important role in the knowledge-based society, in which computers have penetrated all fields of activity and the Internet tends to develop worldwide. In the current informatics context, the development of the applications with databases is the work of the specialists. Using databases, reach a database from various applications, and also some of related concepts, have become accessible to all categories of IT users. This paper aims to summarize the curricular area regarding the fundamental database systems issues, which are necessary in order to train specialists in economic informatics higher education. The database systems integrate and interfere with several informatics technologies and therefore are more difficult to understand and use. Thus, students should know already a set of minimum, mandatory concepts and their practical implementation: computer systems, programming techniques, programming languages, data structures. The article also presents the actual trends in the evolution of the database systems, in the context of economic informatics.database systems - DBS, database management systems – DBMS, database – DB, programming languages, data models, database design, relational database, object-oriented systems, distributed systems, advanced database systems

An evaluation of superminicomputers for thermal analysis

The use of superminicomputers for solving a series of increasingly complex thermal analysis problems is investigated. The approach involved (1) installation and verification of the SPAR thermal analyzer software on superminicomputers at Langley Research Center and Goddard Space Flight Center, (2) solution of six increasingly complex thermal problems on this equipment, and (3) comparison of solution (accuracy, CPU time, turnaround time, and cost) with solutions on large mainframe computers

An evaluation of superminicomputers for thermal analysis

The feasibility and cost effectiveness of solving thermal analysis problems on superminicomputers is demonstrated. Conventional thermal analysis and the changing computer environment, computer hardware and software used, six thermal analysis test problems, performance of superminicomputers (CPU time, accuracy, turnaround, and cost) and comparison with large computers are considered. Although the CPU times for superminicomputers were 15 to 30 times greater than the fastest mainframe computer, the minimum cost to obtain the solutions on superminicomputers was from 11 percent to 59 percent of the cost of mainframe solutions. The turnaround (elapsed) time is highly dependent on the computer load, but for large problems, superminicomputers produced results in less elapsed time than a typically loaded mainframe computer